FMO DATABASE

FMODB ID: GYQ21

Calculation Name: 1VJ1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VJ1

Chain ID: A

ChEMBL ID:

UniProt ID: Q8VDQ1

Base Structure: X-ray

Registration Date: 2023-09-26

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	341
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4991697.447294
FMO2-HF: Nuclear repulsion	4860120.815599
FMO2-HF: Total energy	-131576.631695
FMO2-MP2: Total energy	-131953.95946

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

Summations of interaction energy for fragment #1(A:-1: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.
-17.249	-8.669	4.325	-4.443	-8.461	-0.029

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.039 / q_NPA : -0.011

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	1	MET	0	-0.036	0.013	2.756	-5.107	-1.226	0.976	-1.804	-3.053	-0.009
4	A	2	ILE	0	0.011	0.003	3.604	2.474	2.712	0.009	-0.040	-0.207	0.000
5	A	3	ILE	0	-0.061	-0.027	7.009	-0.051	-0.051	0.000	0.000	0.000	0.000
6	A	4	GLN	0	-0.014	-0.022	9.354	0.429	0.429	0.000	0.000	0.000	0.000
7	A	5	ARG	1	0.904	0.940	13.146	1.275	1.275	0.000	0.000	0.000	0.000
8	A	6	VAL	0	-0.004	0.005	15.610	0.076	0.076	0.000	0.000	0.000	0.000
9	A	7	VAL	0	-0.021	-0.008	18.863	0.011	0.011	0.000	0.000	0.000	0.000
10	A	8	LEU	0	0.002	0.006	21.402	0.046	0.046	0.000	0.000	0.000	0.000
11	A	9	ASN	0	-0.037	-0.018	25.157	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	10	SER	0	0.006	-0.004	26.496	0.032	0.032	0.000	0.000	0.000	0.000
13	A	11	ARG	1	0.859	0.910	29.974	0.374	0.374	0.000	0.000	0.000	0.000
14	A	12	PRO	0	-0.022	-0.001	32.488	0.015	0.015	0.000	0.000	0.000	0.000
15	A	13	GLY	0	0.048	0.028	35.295	0.021	0.021	0.000	0.000	0.000	0.000
16	A	14	LYS	1	0.926	0.946	37.808	0.204	0.204	0.000	0.000	0.000	0.000
17	A	15	ASN	0	-0.006	-0.003	39.406	0.002	0.002	0.000	0.000	0.000	0.000
18	A	16	GLY	0	0.029	0.045	38.879	0.008	0.008	0.000	0.000	0.000	0.000
19	A	17	ASN	0	-0.015	-0.013	38.062	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	18	PRO	0	-0.011	-0.015	32.410	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	19	VAL	0	-0.015	0.002	32.314	0.013	0.013	0.000	0.000	0.000	0.000
22	A	20	ALA	0	0.052	0.025	28.325	-0.023	-0.023	0.000	0.000	0.000	0.000
23	A	21	GLU	-1	-0.825	-0.916	27.770	-0.435	-0.435	0.000	0.000	0.000	0.000
24	A	22	ASN	0	-0.041	-0.022	29.359	0.013	0.013	0.000	0.000	0.000	0.000
25	A	23	PHE	0	-0.044	-0.026	24.300	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	24	ARG	1	0.825	0.888	21.548	0.737	0.737	0.000	0.000	0.000	0.000
27	A	25	VAL	0	0.006	0.014	17.438	-0.035	-0.035	0.000	0.000	0.000	0.000
28	A	26	GLU	-1	-0.844	-0.906	17.111	-0.823	-0.823	0.000	0.000	0.000	0.000
29	A	27	GLU	-1	-0.848	-0.904	12.454	-1.841	-1.841	0.000	0.000	0.000	0.000
30	A	28	PHE	0	-0.057	-0.039	10.564	0.219	0.219	0.000	0.000	0.000	0.000
31	A	29	SER	0	0.031	0.016	7.082	-0.739	-0.739	0.000	0.000	0.000	0.000
32	A	30	LEU	0	-0.011	-0.010	7.302	0.528	0.528	0.000	0.000	0.000	0.000
33	A	31	LEU	0	-0.014	-0.003	3.665	-1.519	-1.202	0.004	-0.103	-0.217	0.000
34	A	32	ASP	-1	-0.808	-0.929	2.864	-15.586	-11.683	3.337	-2.480	-4.760	-0.020
35	A	33	ALA	0	-0.028	-0.017	5.223	1.033	1.274	-0.001	-0.016	-0.224	0.000
36	A	34	LEU	0	-0.029	0.000	6.596	-0.183	-0.183	0.000	0.000	0.000	0.000
37	A	35	ASN	0	-0.004	-0.007	9.978	0.400	0.400	0.000	0.000	0.000	0.000
38	A	36	GLU	-1	-0.904	-0.965	13.011	0.199	0.199	0.000	0.000	0.000	0.000
39	A	37	GLY	0	-0.006	0.003	16.123	-0.077	-0.077	0.000	0.000	0.000	0.000
40	A	38	GLN	0	-0.026	-0.017	13.149	-0.102	-0.102	0.000	0.000	0.000	0.000
41	A	39	VAL	0	-0.026	-0.016	12.415	0.145	0.145	0.000	0.000	0.000	0.000
42	A	40	GLN	0	0.027	0.007	4.919	0.267	0.267	0.000	0.000	0.000	0.000
43	A	41	VAL	0	-0.022	-0.017	9.937	0.190	0.190	0.000	0.000	0.000	0.000
44	A	42	ARG	1	0.767	0.866	10.286	0.897	0.897	0.000	0.000	0.000	0.000
45	A	43	THR	0	0.006	-0.013	12.270	0.240	0.240	0.000	0.000	0.000	0.000
46	A	44	LEU	0	-0.041	-0.001	15.570	-0.031	-0.031	0.000	0.000	0.000	0.000
47	A	45	TYR	0	0.034	0.002	18.380	0.043	0.043	0.000	0.000	0.000	0.000
48	A	46	LEU	0	0.025	0.020	18.746	-0.020	-0.020	0.000	0.000	0.000	0.000
49	A	47	SER	0	-0.067	-0.049	22.529	0.039	0.039	0.000	0.000	0.000	0.000
50	A	48	VAL	0	0.022	0.013	25.688	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	49	ASP	-1	-0.805	-0.909	28.274	-0.359	-0.359	0.000	0.000	0.000	0.000
52	A	50	PRO	0	0.069	0.013	31.554	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	51	TYR	0	0.017	0.014	28.779	0.001	0.001	0.000	0.000	0.000	0.000
54	A	52	MET	0	-0.010	0.023	26.785	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	53	ARG	1	0.831	0.887	31.241	0.289	0.289	0.000	0.000	0.000	0.000
56	A	54	CYS	0	-0.047	-0.003	33.953	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	55	LYS	1	0.860	0.930	25.945	0.496	0.496	0.000	0.000	0.000	0.000
58	A	56	MET	0	-0.012	0.017	29.488	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	57	ASN	0	-0.025	-0.008	31.464	0.003	0.003	0.000	0.000	0.000	0.000
60	A	58	GLU	-1	-0.876	-0.935	32.621	-0.333	-0.333	0.000	0.000	0.000	0.000
61	A	59	ASP	-1	-0.855	-0.923	34.358	-0.244	-0.244	0.000	0.000	0.000	0.000
62	A	60	THR	0	-0.073	-0.055	32.687	0.006	0.006	0.000	0.000	0.000	0.000
63	A	61	GLY	0	0.006	0.005	35.873	0.006	0.006	0.000	0.000	0.000	0.000
64	A	62	THR	0	-0.087	-0.063	36.031	0.012	0.012	0.000	0.000	0.000	0.000
65	A	63	ASP	-1	-0.857	-0.919	35.683	-0.227	-0.227	0.000	0.000	0.000	0.000
66	A	64	TYR	0	-0.075	-0.033	33.226	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	65	LEU	0	-0.042	-0.029	31.246	-0.020	-0.020	0.000	0.000	0.000	0.000
68	A	66	ALA	0	0.065	0.051	28.344	0.012	0.012	0.000	0.000	0.000	0.000
69	A	67	PRO	0	-0.013	-0.004	29.534	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	68	TRP	0	-0.052	-0.034	24.903	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	69	GLN	0	0.049	0.019	25.164	0.041	0.041	0.000	0.000	0.000	0.000
72	A	70	LEU	0	0.026	0.008	24.818	-0.043	-0.043	0.000	0.000	0.000	0.000
73	A	71	ALA	0	-0.023	-0.010	21.892	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	72	GLN	0	0.013	0.021	19.014	-0.182	-0.182	0.000	0.000	0.000	0.000
75	A	73	VAL	0	-0.062	-0.029	16.728	0.035	0.035	0.000	0.000	0.000	0.000
76	A	74	ALA	0	0.019	0.021	19.503	0.056	0.056	0.000	0.000	0.000	0.000
77	A	75	ASP	-1	-0.765	-0.882	20.470	-0.633	-0.633	0.000	0.000	0.000	0.000
78	A	76	GLY	0	0.018	-0.001	22.486	0.064	0.064	0.000	0.000	0.000	0.000
79	A	77	GLY	0	0.002	0.020	23.350	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	78	GLY	0	-0.010	-0.014	21.127	-0.031	-0.031	0.000	0.000	0.000	0.000
81	A	79	ILE	0	-0.001	-0.004	20.449	0.047	0.047	0.000	0.000	0.000	0.000
82	A	80	GLY	0	0.036	0.013	16.404	-0.078	-0.078	0.000	0.000	0.000	0.000
83	A	81	ILE	0	-0.025	0.002	13.577	0.111	0.111	0.000	0.000	0.000	0.000
84	A	82	VAL	0	0.012	0.007	13.052	-0.197	-0.197	0.000	0.000	0.000	0.000
85	A	83	GLU	-1	-0.741	-0.828	7.629	-2.555	-2.555	0.000	0.000	0.000	0.000
86	A	84	GLU	-1	-0.886	-0.925	8.066	1.489	1.489	0.000	0.000	0.000	0.000
87	A	85	SER	0	-0.008	-0.019	10.127	-0.182	-0.182	0.000	0.000	0.000	0.000
88	A	86	LYS	1	0.887	0.947	9.645	-0.579	-0.579	0.000	0.000	0.000	0.000
89	A	87	HIS	0	0.013	0.009	15.142	0.007	0.007	0.000	0.000	0.000	0.000
90	A	88	GLN	0	0.030	0.003	18.257	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	89	LYS	1	0.789	0.891	21.040	0.253	0.253	0.000	0.000	0.000	0.000
92	A	90	LEU	0	-0.059	-0.015	17.078	-0.034	-0.034	0.000	0.000	0.000	0.000
93	A	91	ALA	0	0.028	0.022	16.289	0.060	0.060	0.000	0.000	0.000	0.000
94	A	92	LYS	1	0.794	0.847	8.605	-0.359	-0.359	0.000	0.000	0.000	0.000
95	A	93	GLY	0	0.029	0.002	14.122	0.055	0.055	0.000	0.000	0.000	0.000
96	A	94	ASP	-1	-0.798	-0.865	16.144	-0.195	-0.195	0.000	0.000	0.000	0.000
97	A	95	PHE	0	0.034	0.008	17.137	-0.093	-0.093	0.000	0.000	0.000	0.000
98	A	96	VAL	0	-0.011	-0.006	16.686	0.055	0.055	0.000	0.000	0.000	0.000
99	A	97	THR	0	-0.028	-0.016	19.782	-0.057	-0.057	0.000	0.000	0.000	0.000
100	A	98	SER	0	0.032	-0.007	21.058	0.015	0.015	0.000	0.000	0.000	0.000
101	A	99	PHE	0	-0.030	-0.025	22.842	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	100	TYR	0	0.014	0.015	22.889	0.025	0.025	0.000	0.000	0.000	0.000
103	A	101	TRP	0	0.013	0.011	15.432	0.000	0.000	0.000	0.000	0.000	0.000
104	A	102	PRO	0	0.018	0.011	15.652	0.034	0.034	0.000	0.000	0.000	0.000
105	A	103	TRP	0	0.014	-0.018	17.168	-0.063	-0.063	0.000	0.000	0.000	0.000
106	A	104	GLN	0	0.007	-0.034	11.871	0.128	0.128	0.000	0.000	0.000	0.000
107	A	105	THR	0	0.004	0.013	10.673	0.055	0.055	0.000	0.000	0.000	0.000
108	A	106	LYS	1	0.880	0.924	6.513	3.690	3.690	0.000	0.000	0.000	0.000
109	A	107	ALA	0	-0.002	0.012	10.620	-0.041	-0.041	0.000	0.000	0.000	0.000
110	A	108	ILE	0	0.014	0.021	7.443	-0.043	-0.043	0.000	0.000	0.000	0.000
111	A	109	LEU	0	-0.009	-0.003	11.656	0.045	0.045	0.000	0.000	0.000	0.000
112	A	110	ASP	-1	-0.798	-0.886	15.273	-0.438	-0.438	0.000	0.000	0.000	0.000
113	A	111	GLY	0	0.023	0.003	17.786	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	112	ASN	0	-0.059	-0.042	18.913	0.007	0.007	0.000	0.000	0.000	0.000
115	A	113	GLY	0	0.007	0.011	20.963	0.019	0.019	0.000	0.000	0.000	0.000
116	A	114	LEU	0	-0.028	-0.003	16.451	-0.045	-0.045	0.000	0.000	0.000	0.000
117	A	115	GLU	-1	-0.828	-0.891	21.191	-0.182	-0.182	0.000	0.000	0.000	0.000
118	A	116	LYS	1	0.848	0.909	21.165	0.118	0.118	0.000	0.000	0.000	0.000
119	A	117	VAL	0	-0.034	-0.014	22.741	0.021	0.021	0.000	0.000	0.000	0.000
120	A	118	ASP	-1	-0.775	-0.894	23.700	-0.195	-0.195	0.000	0.000	0.000	0.000
121	A	119	PRO	0	-0.003	-0.019	23.262	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	120	GLN	0	0.019	0.017	26.086	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	121	LEU	0	-0.014	0.013	29.423	0.006	0.006	0.000	0.000	0.000	0.000
124	A	122	VAL	0	-0.030	0.009	27.278	0.003	0.003	0.000	0.000	0.000	0.000
125	A	123	ASP	-1	-0.833	-0.900	30.269	-0.192	-0.192	0.000	0.000	0.000	0.000
126	A	124	GLY	0	0.018	0.011	26.221	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	125	HIS	1	0.789	0.889	25.746	0.280	0.280	0.000	0.000	0.000	0.000
128	A	126	LEU	0	0.029	-0.001	21.064	0.002	0.002	0.000	0.000	0.000	0.000
129	A	127	SER	0	-0.020	-0.040	25.147	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	128	TYR	0	0.016	0.002	26.371	0.004	0.004	0.000	0.000	0.000	0.000
131	A	129	PHE	0	0.042	0.023	25.430	0.014	0.014	0.000	0.000	0.000	0.000
132	A	130	LEU	0	-0.076	-0.024	23.688	0.002	0.002	0.000	0.000	0.000	0.000
133	A	131	GLY	0	-0.018	-0.042	28.015	0.002	0.002	0.000	0.000	0.000	0.000
134	A	132	ALA	0	0.014	0.001	31.753	0.011	0.011	0.000	0.000	0.000	0.000
135	A	133	ILE	0	0.015	0.018	31.229	0.016	0.016	0.000	0.000	0.000	0.000
136	A	134	GLY	0	0.098	0.044	30.439	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	135	MET	0	-0.007	0.014	30.615	0.019	0.019	0.000	0.000	0.000	0.000
138	A	136	PRO	0	-0.034	-0.001	31.691	0.018	0.018	0.000	0.000	0.000	0.000
139	A	137	GLY	0	0.060	0.022	34.515	0.015	0.015	0.000	0.000	0.000	0.000
140	A	138	LEU	0	0.004	0.014	33.896	0.015	0.015	0.000	0.000	0.000	0.000
141	A	139	THR	0	-0.048	-0.049	35.942	0.013	0.013	0.000	0.000	0.000	0.000
142	A	140	SER	0	-0.057	-0.028	38.344	0.014	0.014	0.000	0.000	0.000	0.000
143	A	141	LEU	0	0.014	0.013	39.143	0.009	0.009	0.000	0.000	0.000	0.000
144	A	142	ILE	0	0.005	0.000	38.216	0.009	0.009	0.000	0.000	0.000	0.000
145	A	143	GLY	0	0.025	0.006	41.905	0.007	0.007	0.000	0.000	0.000	0.000
146	A	144	VAL	0	-0.017	-0.030	43.796	0.008	0.008	0.000	0.000	0.000	0.000
147	A	145	GLN	0	-0.060	-0.038	43.548	0.006	0.006	0.000	0.000	0.000	0.000
148	A	146	GLU	-1	-0.883	-0.947	43.938	-0.110	-0.110	0.000	0.000	0.000	0.000
149	A	147	LYS	1	0.766	0.869	47.014	0.126	0.126	0.000	0.000	0.000	0.000
150	A	148	GLY	0	0.009	0.005	48.969	0.001	0.001	0.000	0.000	0.000	0.000
151	A	149	HIS	0	-0.064	-0.030	50.580	0.006	0.006	0.000	0.000	0.000	0.000
152	A	150	ILE	0	0.012	0.019	49.809	0.003	0.003	0.000	0.000	0.000	0.000
153	A	151	SER	0	-0.004	0.003	53.693	0.003	0.003	0.000	0.000	0.000	0.000
154	A	152	ALA	0	0.032	0.011	54.453	0.001	0.001	0.000	0.000	0.000	0.000
155	A	153	GLY	0	0.006	0.011	56.278	0.004	0.004	0.000	0.000	0.000	0.000
156	A	154	SER	0	-0.057	-0.034	59.127	0.003	0.003	0.000	0.000	0.000	0.000
157	A	155	ASN	0	-0.053	-0.043	59.991	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	156	GLN	0	0.043	0.041	56.314	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	157	THR	0	0.002	0.003	56.217	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	158	MET	0	-0.028	-0.002	49.185	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	159	VAL	0	0.002	0.002	51.819	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	160	VAL	0	-0.004	0.003	45.469	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	161	SER	0	0.015	-0.005	47.494	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	162	GLY	0	0.023	0.007	43.841	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	163	ALA	0	-0.001	0.004	42.823	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	164	ALA	0	0.021	0.003	41.657	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	165	GLY	0	0.035	0.018	38.634	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	166	ALA	0	-0.013	0.001	34.596	0.008	0.008	0.000	0.000	0.000	0.000
169	A	167	CYS	0	0.028	0.029	36.614	0.000	0.000	0.000	0.000	0.000	0.000
170	A	168	GLY	0	0.059	0.022	38.864	0.010	0.010	0.000	0.000	0.000	0.000
171	A	169	SER	0	-0.028	-0.037	39.205	0.007	0.007	0.000	0.000	0.000	0.000
172	A	170	LEU	0	0.028	0.016	36.622	0.003	0.003	0.000	0.000	0.000	0.000
173	A	171	ALA	0	0.030	0.022	41.315	0.008	0.008	0.000	0.000	0.000	0.000
174	A	172	GLY	0	0.026	0.025	44.409	0.008	0.008	0.000	0.000	0.000	0.000
175	A	173	GLN	0	-0.013	0.005	41.320	0.010	0.010	0.000	0.000	0.000	0.000
176	A	174	ILE	0	0.037	0.005	39.929	0.007	0.007	0.000	0.000	0.000	0.000
177	A	175	GLY	0	0.017	-0.004	44.534	0.006	0.006	0.000	0.000	0.000	0.000
178	A	176	HIS	1	0.833	0.920	47.954	0.127	0.127	0.000	0.000	0.000	0.000
179	A	177	LEU	0	-0.059	-0.019	44.226	0.006	0.006	0.000	0.000	0.000	0.000
180	A	178	LEU	0	-0.029	-0.013	45.014	0.004	0.004	0.000	0.000	0.000	0.000
181	A	179	GLY	0	0.002	0.008	48.738	0.005	0.005	0.000	0.000	0.000	0.000
182	A	180	CYS	0	-0.079	-0.033	51.612	0.005	0.005	0.000	0.000	0.000	0.000
183	A	181	SER	0	-0.046	-0.029	53.286	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	182	ARG	1	0.850	0.918	54.908	0.105	0.105	0.000	0.000	0.000	0.000
185	A	183	VAL	0	0.003	0.002	48.713	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	184	VAL	0	-0.001	0.007	52.007	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	185	GLY	0	0.011	0.004	48.783	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	186	ILE	0	-0.026	-0.010	48.817	0.003	0.003	0.000	0.000	0.000	0.000
189	A	187	CYS	0	-0.051	-0.019	46.120	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	188	GLY	0	0.053	0.016	46.721	0.005	0.005	0.000	0.000	0.000	0.000
191	A	189	THR	0	0.030	0.003	45.312	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	190	GLN	0	0.106	0.061	48.331	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	191	GLU	-1	-0.862	-0.919	45.663	-0.165	-0.165	0.000	0.000	0.000	0.000
194	A	192	LYS	1	0.825	0.898	41.094	0.219	0.219	0.000	0.000	0.000	0.000
195	A	193	CYS	0	-0.070	-0.032	45.760	0.000	0.000	0.000	0.000	0.000	0.000
196	A	194	LEU	0	0.044	0.024	48.972	0.003	0.003	0.000	0.000	0.000	0.000
197	A	195	PHE	0	0.059	0.021	40.496	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	196	LEU	0	-0.049	-0.032	43.837	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	197	THR	0	-0.037	-0.026	46.450	0.002	0.002	0.000	0.000	0.000	0.000
200	A	198	SER	0	-0.079	-0.077	47.396	0.003	0.003	0.000	0.000	0.000	0.000
201	A	199	GLU	-1	-0.889	-0.904	43.310	-0.162	-0.162	0.000	0.000	0.000	0.000
202	A	200	LEU	0	-0.112	-0.057	40.843	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	201	GLY	0	0.021	0.022	44.914	0.001	0.001	0.000	0.000	0.000	0.000
204	A	202	PHE	0	-0.012	-0.003	44.970	0.004	0.004	0.000	0.000	0.000	0.000
205	A	203	ASP	-1	-0.809	-0.899	49.942	-0.114	-0.114	0.000	0.000	0.000	0.000
206	A	204	ALA	0	-0.003	-0.007	52.883	0.005	0.005	0.000	0.000	0.000	0.000
207	A	205	ALA	0	0.002	0.006	50.069	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	206	VAL	0	0.005	0.018	51.678	0.003	0.003	0.000	0.000	0.000	0.000
209	A	207	ASN	0	0.020	-0.017	51.131	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	208	TYR	0	0.012	-0.010	47.142	0.002	0.002	0.000	0.000	0.000	0.000
211	A	209	LYS	1	0.857	0.917	46.327	0.182	0.182	0.000	0.000	0.000	0.000
212	A	210	THR	0	0.007	0.011	52.842	0.001	0.001	0.000	0.000	0.000	0.000
213	A	211	GLY	0	0.029	0.033	56.085	0.005	0.005	0.000	0.000	0.000	0.000
214	A	212	ASN	0	0.001	-0.008	58.348	0.005	0.005	0.000	0.000	0.000	0.000
215	A	213	VAL	0	-0.027	-0.012	54.960	0.000	0.000	0.000	0.000	0.000	0.000
216	A	214	ALA	0	0.049	0.014	57.714	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	215	GLU	-1	-0.786	-0.886	60.162	-0.098	-0.098	0.000	0.000	0.000	0.000
218	A	216	GLN	0	0.037	0.020	55.698	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	217	LEU	0	-0.027	-0.012	55.199	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	218	ARG	1	0.860	0.918	58.139	0.094	0.094	0.000	0.000	0.000	0.000
221	A	219	GLU	-1	-0.954	-0.975	60.679	-0.098	-0.098	0.000	0.000	0.000	0.000
222	A	220	ALA	0	-0.034	-0.011	56.311	0.001	0.001	0.000	0.000	0.000	0.000
223	A	221	CYS	0	-0.048	-0.017	57.246	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	222	PRO	0	0.026	0.016	59.733	0.002	0.002	0.000	0.000	0.000	0.000
225	A	223	GLY	0	-0.001	0.006	62.386	0.004	0.004	0.000	0.000	0.000	0.000
226	A	224	GLY	0	0.018	0.034	62.036	0.002	0.002	0.000	0.000	0.000	0.000
227	A	225	VAL	0	-0.024	-0.030	55.724	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	226	ASP	-1	-0.743	-0.855	57.324	-0.091	-0.091	0.000	0.000	0.000	0.000
229	A	227	VAL	0	-0.015	-0.009	51.451	0.000	0.000	0.000	0.000	0.000	0.000
230	A	228	TYR	0	-0.008	-0.013	50.555	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	229	PHE	0	0.028	0.015	46.307	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	230	ASP	-1	-0.740	-0.836	47.702	-0.154	-0.154	0.000	0.000	0.000	0.000
233	A	231	ASN	0	-0.053	-0.038	42.467	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	232	VAL	0	-0.042	-0.020	43.561	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	233	GLY	0	0.025	0.014	46.172	0.001	0.001	0.000	0.000	0.000	0.000
236	A	234	GLY	0	0.008	0.006	49.375	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	235	ASP	-1	-0.826	-0.921	52.426	-0.124	-0.124	0.000	0.000	0.000	0.000
238	A	236	ILE	0	-0.018	0.010	50.408	0.004	0.004	0.000	0.000	0.000	0.000
239	A	237	SER	0	0.008	-0.033	50.822	0.003	0.003	0.000	0.000	0.000	0.000
240	A	238	ASN	0	-0.039	-0.036	53.500	0.005	0.005	0.000	0.000	0.000	0.000
241	A	239	THR	0	-0.028	-0.002	56.319	0.006	0.006	0.000	0.000	0.000	0.000
242	A	240	VAL	0	0.010	-0.002	53.342	0.004	0.004	0.000	0.000	0.000	0.000
243	A	241	ILE	0	0.017	-0.003	54.690	0.004	0.004	0.000	0.000	0.000	0.000
244	A	242	SER	0	-0.026	-0.025	58.201	0.005	0.005	0.000	0.000	0.000	0.000
245	A	243	GLN	0	-0.105	-0.050	60.028	0.006	0.006	0.000	0.000	0.000	0.000
246	A	244	MET	0	-0.069	-0.007	55.267	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	245	ASN	0	0.013	-0.005	60.195	0.004	0.004	0.000	0.000	0.000	0.000
248	A	246	GLU	-1	-0.921	-0.950	61.866	-0.074	-0.074	0.000	0.000	0.000	0.000
249	A	247	ASN	0	-0.056	-0.020	61.558	0.000	0.000	0.000	0.000	0.000	0.000
250	A	248	SER	0	-0.011	-0.013	57.758	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	249	HIS	1	0.846	0.914	53.481	0.097	0.097	0.000	0.000	0.000	0.000
252	A	250	ILE	0	0.013	0.010	51.639	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	251	ILE	0	0.007	0.007	46.532	0.000	0.000	0.000	0.000	0.000	0.000
254	A	252	LEU	0	0.005	0.005	47.325	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	253	CYS	0	0.006	-0.004	40.891	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	266	PRO	0	0.041	-0.005	48.879	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	267	PRO	0	0.010	0.018	48.698	0.006	0.006	0.000	0.000	0.000	0.000
258	A	268	PRO	0	0.018	0.012	51.595	0.001	0.001	0.000	0.000	0.000	0.000
259	A	269	LEU	0	0.027	0.033	54.768	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	270	PRO	0	0.034	0.011	56.870	0.003	0.003	0.000	0.000	0.000	0.000
261	A	271	PRO	0	0.029	0.007	59.872	0.001	0.001	0.000	0.000	0.000	0.000
262	A	272	ALA	0	0.036	0.019	63.118	0.002	0.002	0.000	0.000	0.000	0.000
263	A	273	VAL	0	0.019	0.015	58.219	0.001	0.001	0.000	0.000	0.000	0.000
264	A	274	GLU	-1	-0.766	-0.840	59.336	-0.095	-0.095	0.000	0.000	0.000	0.000
265	A	275	ALA	0	-0.023	-0.008	61.182	0.002	0.002	0.000	0.000	0.000	0.000
266	A	276	ILE	0	0.006	0.003	62.178	0.002	0.002	0.000	0.000	0.000	0.000
267	A	277	ARG	1	0.802	0.857	57.529	0.095	0.095	0.000	0.000	0.000	0.000
268	A	278	LYS	1	0.824	0.902	61.440	0.086	0.086	0.000	0.000	0.000	0.000
269	A	279	GLU	-1	-0.900	-0.950	64.011	-0.071	-0.071	0.000	0.000	0.000	0.000
270	A	280	ARG	1	0.823	0.913	63.074	0.089	0.089	0.000	0.000	0.000	0.000
271	A	281	ASN	0	-0.029	-0.024	63.123	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	282	ILE	0	-0.003	0.016	57.368	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	283	THR	0	-0.029	-0.020	54.341	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	284	ARG	1	0.878	0.917	52.724	0.117	0.117	0.000	0.000	0.000	0.000
275	A	285	GLU	-1	-0.824	-0.871	50.118	-0.109	-0.109	0.000	0.000	0.000	0.000
276	A	286	ARG	1	0.869	0.943	43.428	0.164	0.164	0.000	0.000	0.000	0.000
277	A	287	PHE	0	0.035	0.029	40.696	0.006	0.006	0.000	0.000	0.000	0.000
278	A	288	THR	0	0.018	-0.007	39.632	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	289	VAL	0	0.070	0.043	36.168	0.007	0.007	0.000	0.000	0.000	0.000
280	A	290	LEU	0	0.043	0.018	33.764	0.007	0.007	0.000	0.000	0.000	0.000
281	A	291	ASN	0	-0.060	-0.030	37.094	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	292	TYR	0	0.005	0.005	39.270	0.008	0.008	0.000	0.000	0.000	0.000
283	A	293	LYS	1	0.931	0.944	33.939	0.176	0.176	0.000	0.000	0.000	0.000
284	A	294	ASP	-1	-0.829	-0.896	36.340	-0.120	-0.120	0.000	0.000	0.000	0.000
285	A	295	LYS	1	0.838	0.915	38.834	0.119	0.119	0.000	0.000	0.000	0.000
286	A	296	PHE	0	-0.028	-0.018	32.936	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	297	GLU	-1	-0.838	-0.910	32.358	-0.164	-0.164	0.000	0.000	0.000	0.000
288	A	298	PRO	0	0.008	-0.002	34.923	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	299	GLY	0	0.034	0.016	37.824	0.002	0.002	0.000	0.000	0.000	0.000
290	A	300	ILE	0	-0.013	-0.019	31.369	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	301	LEU	0	-0.001	0.004	34.353	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	302	GLN	0	0.006	0.009	36.414	0.003	0.003	0.000	0.000	0.000	0.000
293	A	303	LEU	0	-0.040	-0.019	35.843	0.000	0.000	0.000	0.000	0.000	0.000
294	A	304	SER	0	-0.025	-0.030	33.675	0.001	0.001	0.000	0.000	0.000	0.000
295	A	305	GLN	0	-0.042	-0.028	35.801	0.001	0.001	0.000	0.000	0.000	0.000
296	A	306	TRP	0	0.034	0.002	39.255	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	307	PHE	0	-0.026	-0.010	33.387	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	308	LYS	1	0.835	0.901	33.118	0.170	0.170	0.000	0.000	0.000	0.000
299	A	309	GLU	-1	-0.910	-0.953	38.348	-0.111	-0.111	0.000	0.000	0.000	0.000
300	A	310	GLY	0	-0.036	-0.009	40.638	0.005	0.005	0.000	0.000	0.000	0.000
301	A	311	LYS	1	0.888	0.948	41.884	0.112	0.112	0.000	0.000	0.000	0.000
302	A	312	LEU	0	-0.008	0.010	37.909	0.001	0.001	0.000	0.000	0.000	0.000
303	A	313	LYS	1	0.898	0.938	39.143	0.146	0.146	0.000	0.000	0.000	0.000
304	A	314	VAL	0	0.016	0.008	34.402	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	315	LYS	1	0.874	0.941	35.354	0.270	0.270	0.000	0.000	0.000	0.000
306	A	316	GLU	-1	-0.761	-0.848	29.982	-0.357	-0.357	0.000	0.000	0.000	0.000
307	A	317	THR	0	-0.073	-0.057	31.966	0.021	0.021	0.000	0.000	0.000	0.000
308	A	318	VAL	0	0.007	0.014	26.199	-0.019	-0.019	0.000	0.000	0.000	0.000
309	A	319	ALA	0	0.027	0.025	26.655	0.010	0.010	0.000	0.000	0.000	0.000
310	A	320	LYS	1	0.795	0.879	19.647	0.725	0.725	0.000	0.000	0.000	0.000
311	A	321	GLY	0	0.048	0.034	20.054	0.016	0.016	0.000	0.000	0.000	0.000
312	A	322	LEU	0	-0.023	-0.018	15.567	0.039	0.039	0.000	0.000	0.000	0.000
313	A	323	GLU	-1	-0.813	-0.920	19.362	-0.763	-0.763	0.000	0.000	0.000	0.000
314	A	324	ASN	0	-0.034	-0.018	21.251	0.096	0.096	0.000	0.000	0.000	0.000
315	A	325	MET	0	-0.027	0.008	21.057	0.054	0.054	0.000	0.000	0.000	0.000
316	A	326	GLY	0	0.022	0.016	24.055	0.042	0.042	0.000	0.000	0.000	0.000
317	A	327	VAL	0	0.043	0.015	26.624	0.042	0.042	0.000	0.000	0.000	0.000
318	A	328	ALA	0	0.014	0.005	26.824	0.038	0.038	0.000	0.000	0.000	0.000
319	A	329	PHE	0	0.017	-0.007	27.779	0.035	0.035	0.000	0.000	0.000	0.000
320	A	330	GLN	0	0.034	0.021	29.632	0.013	0.013	0.000	0.000	0.000	0.000
321	A	331	SER	0	-0.013	-0.004	31.936	0.028	0.028	0.000	0.000	0.000	0.000
322	A	332	MET	0	-0.070	-0.011	31.292	0.035	0.035	0.000	0.000	0.000	0.000
323	A	333	MET	0	-0.007	-0.011	33.344	0.021	0.021	0.000	0.000	0.000	0.000
324	A	334	THR	0	-0.046	-0.024	35.669	0.021	0.021	0.000	0.000	0.000	0.000
325	A	335	GLY	0	-0.021	-0.002	37.751	0.016	0.016	0.000	0.000	0.000	0.000
326	A	336	GLY	0	-0.010	0.001	39.078	0.014	0.014	0.000	0.000	0.000	0.000
327	A	337	ASN	0	-0.004	0.006	34.924	0.020	0.020	0.000	0.000	0.000	0.000
328	A	338	VAL	0	0.023	0.009	38.419	0.008	0.008	0.000	0.000	0.000	0.000
329	A	339	GLY	0	0.035	0.032	36.761	-0.010	-0.010	0.000	0.000	0.000	0.000
330	A	340	LYS	1	0.746	0.876	29.452	0.382	0.382	0.000	0.000	0.000	0.000
331	A	341	GLN	0	-0.007	0.003	31.151	-0.007	-0.007	0.000	0.000	0.000	0.000
332	A	342	ILE	0	-0.001	-0.002	25.659	-0.011	-0.011	0.000	0.000	0.000	0.000
333	A	343	VAL	0	0.010	0.006	22.619	0.018	0.018	0.000	0.000	0.000	0.000
334	A	344	CYS	0	-0.020	-0.008	22.086	-0.045	-0.045	0.000	0.000	0.000	0.000
335	A	345	ILE	0	-0.028	-0.020	16.026	-0.019	-0.019	0.000	0.000	0.000	0.000
336	A	346	SER	0	-0.012	-0.027	15.262	-0.016	-0.016	0.000	0.000	0.000	0.000
337	A	347	GLU	-1	-0.727	-0.857	17.884	-0.641	-0.641	0.000	0.000	0.000	0.000
338	A	348	ASP	-1	-0.846	-0.884	13.409	-0.924	-0.924	0.000	0.000	0.000	0.000
339	A	349	SER	0	-0.004	0.002	15.512	-0.102	-0.102	0.000	0.000	0.000	0.000
340	A	350	SER	0	-0.072	-0.048	14.214	0.091	0.091	0.000	0.000	0.000	0.000
341	A	351	LEU	0	0.024	0.023	12.155	-0.098	-0.098	0.000	0.000	0.000	0.000

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