FMO DATABASE

FMODB ID: GV631

Calculation Name: 1VJ1-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VJ1

Chain ID: A

ChEMBL ID:

UniProt ID: Q8VDQ1

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	341
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4986690.284372
FMO2-HF: Nuclear repulsion	4855113.598072
FMO2-HF: Total energy	-131576.6863
FMO2-MP2: Total energy	-131953.915

3D Structure Molmil

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.
-69.97	-61.919	5.467	-4.972	-8.548	-0.024

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 : 1 / q_Mulliken : 0.863 / q_NPA : 0.924

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	-0.028	0.003	2.887	-1.701	1.974	1.571	-1.683	-3.564	-0.005
4	A	2	ILE	0	0.021	0.014	4.385	1.815	2.011	0.002	-0.041	-0.158	0.000
33	A	31	LEU	0	-0.005	-0.007	3.572	-5.985	-5.655	0.005	-0.118	-0.218	-0.001
34	A	32	ASP	0	-0.058	-0.055	2.484	-0.956	1.371	3.850	-2.399	-3.778	-0.012
35	A	33	ALA	0	0.013	-0.008	3.303	-10.326	-8.803	0.039	-0.731	-0.830	-0.006
5	A	3	ILE	0	-0.055	-0.013	7.549	0.267	0.267	0.000	0.000	0.000	0.000
6	A	4	GLN	0	0.013	-0.002	10.321	1.303	1.303	0.000	0.000	0.000	0.000
7	A	5	ARG	1	0.896	0.936	13.940	18.386	18.386	0.000	0.000	0.000	0.000
8	A	6	VAL	0	0.010	0.009	16.465	0.549	0.549	0.000	0.000	0.000	0.000
9	A	7	VAL	0	-0.026	-0.012	19.686	-0.076	-0.076	0.000	0.000	0.000	0.000
10	A	8	LEU	0	0.000	0.009	22.191	0.545	0.545	0.000	0.000	0.000	0.000
11	A	9	ASN	0	-0.048	-0.030	25.882	-0.544	-0.544	0.000	0.000	0.000	0.000
12	A	10	SER	0	0.013	0.000	27.271	0.272	0.272	0.000	0.000	0.000	0.000
13	A	11	ARG	1	0.899	0.959	30.784	10.122	10.122	0.000	0.000	0.000	0.000
14	A	12	PRO	0	-0.012	0.006	33.491	0.181	0.181	0.000	0.000	0.000	0.000
15	A	13	GLY	0	0.055	0.031	36.269	0.297	0.297	0.000	0.000	0.000	0.000
16	A	14	LYS	1	0.956	0.967	38.766	7.337	7.337	0.000	0.000	0.000	0.000
17	A	15	ASN	0	-0.028	-0.018	40.272	-0.033	-0.033	0.000	0.000	0.000	0.000
18	A	16	GLY	0	0.022	0.036	39.620	0.143	0.143	0.000	0.000	0.000	0.000
19	A	17	ASN	0	-0.013	-0.014	38.700	-0.071	-0.071	0.000	0.000	0.000	0.000
20	A	18	PRO	0	-0.013	-0.012	33.023	-0.046	-0.046	0.000	0.000	0.000	0.000
21	A	19	VAL	0	-0.010	0.005	33.213	0.171	0.171	0.000	0.000	0.000	0.000
22	A	20	ALA	0	0.042	0.019	29.057	-0.287	-0.287	0.000	0.000	0.000	0.000
23	A	21	GLU	-1	-0.835	-0.921	28.495	-9.900	-9.900	0.000	0.000	0.000	0.000
24	A	22	ASN	0	-0.044	-0.024	29.809	0.102	0.102	0.000	0.000	0.000	0.000
25	A	23	PHE	0	-0.019	-0.016	25.103	-0.245	-0.245	0.000	0.000	0.000	0.000
26	A	24	ARG	1	0.815	0.881	21.519	13.702	13.702	0.000	0.000	0.000	0.000
27	A	25	VAL	0	0.001	0.013	17.968	-0.363	-0.363	0.000	0.000	0.000	0.000
28	A	26	GLU	-1	-0.831	-0.895	17.602	-14.560	-14.560	0.000	0.000	0.000	0.000
29	A	27	GLU	-1	-0.844	-0.910	12.450	-21.077	-21.077	0.000	0.000	0.000	0.000
30	A	28	PHE	0	-0.048	-0.031	11.714	0.479	0.479	0.000	0.000	0.000	0.000
31	A	29	SER	0	0.020	0.012	8.115	-2.646	-2.646	0.000	0.000	0.000	0.000
32	A	30	LEU	0	0.016	0.010	7.818	0.112	0.112	0.000	0.000	0.000	0.000
36	A	34	LEU	0	-0.012	0.024	6.005	4.084	4.084	0.000	0.000	0.000	0.000
37	A	35	ASN	0	0.013	0.000	9.505	-0.289	-0.289	0.000	0.000	0.000	0.000
38	A	36	GLU	-1	-0.906	-0.968	12.526	-17.243	-17.243	0.000	0.000	0.000	0.000
39	A	37	GLY	0	-0.005	0.001	15.794	0.391	0.391	0.000	0.000	0.000	0.000
40	A	38	GLN	0	-0.025	-0.015	12.385	-1.402	-1.402	0.000	0.000	0.000	0.000
41	A	39	VAL	0	0.004	-0.006	11.919	-0.229	-0.229	0.000	0.000	0.000	0.000
42	A	40	GLN	0	0.000	0.006	5.592	-3.759	-3.759	0.000	0.000	0.000	0.000
43	A	41	VAL	0	-0.025	-0.014	9.950	1.379	1.379	0.000	0.000	0.000	0.000
44	A	42	ARG	1	0.773	0.863	10.581	18.732	18.732	0.000	0.000	0.000	0.000
45	A	43	THR	0	0.000	-0.016	12.338	1.028	1.028	0.000	0.000	0.000	0.000
46	A	44	LEU	0	-0.030	0.003	15.516	0.005	0.005	0.000	0.000	0.000	0.000
47	A	45	TYR	0	-0.015	-0.042	18.234	0.513	0.513	0.000	0.000	0.000	0.000
48	A	46	LEU	0	0.016	0.022	19.124	-0.325	-0.325	0.000	0.000	0.000	0.000
49	A	47	SER	0	-0.061	-0.049	22.528	0.408	0.408	0.000	0.000	0.000	0.000
50	A	48	VAL	0	0.008	0.013	26.019	-0.191	-0.191	0.000	0.000	0.000	0.000
51	A	49	ASP	-1	-0.806	-0.924	28.486	-9.809	-9.809	0.000	0.000	0.000	0.000
52	A	50	PRO	0	0.074	0.013	31.643	-0.088	-0.088	0.000	0.000	0.000	0.000
53	A	51	TYR	0	0.039	0.027	28.795	0.058	0.058	0.000	0.000	0.000	0.000
54	A	52	MET	0	-0.002	0.032	26.762	0.014	0.014	0.000	0.000	0.000	0.000
55	A	53	ARG	1	0.826	0.884	31.604	8.457	8.457	0.000	0.000	0.000	0.000
56	A	54	CYS	0	-0.076	-0.023	34.446	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	55	LYS	1	0.889	0.946	26.763	11.589	11.589	0.000	0.000	0.000	0.000
58	A	56	MET	0	-0.031	0.009	30.183	-0.191	-0.191	0.000	0.000	0.000	0.000
59	A	57	ASN	0	-0.029	-0.008	32.211	0.129	0.129	0.000	0.000	0.000	0.000
60	A	58	GLU	-1	-0.908	-0.967	33.648	-9.700	-9.700	0.000	0.000	0.000	0.000
61	A	59	ASP	-1	-0.853	-0.923	34.771	-8.535	-8.535	0.000	0.000	0.000	0.000
62	A	60	THR	0	-0.066	-0.046	33.307	0.191	0.191	0.000	0.000	0.000	0.000
63	A	61	GLY	0	0.013	0.011	36.534	0.161	0.161	0.000	0.000	0.000	0.000
64	A	62	THR	0	-0.097	-0.069	36.447	0.218	0.218	0.000	0.000	0.000	0.000
65	A	63	ASP	-1	-0.863	-0.922	36.076	-8.667	-8.667	0.000	0.000	0.000	0.000
66	A	64	TYR	0	-0.072	-0.033	32.712	-0.291	-0.291	0.000	0.000	0.000	0.000
67	A	65	LEU	0	-0.032	-0.019	31.756	-0.314	-0.314	0.000	0.000	0.000	0.000
68	A	66	ALA	0	0.062	0.044	28.715	0.183	0.183	0.000	0.000	0.000	0.000
69	A	67	PRO	0	0.015	0.008	29.804	-0.193	-0.193	0.000	0.000	0.000	0.000
70	A	68	TRP	0	-0.061	-0.039	25.359	-0.232	-0.232	0.000	0.000	0.000	0.000
71	A	69	GLN	0	0.020	0.001	25.483	0.631	0.631	0.000	0.000	0.000	0.000
72	A	70	LEU	0	0.018	0.001	25.798	-0.338	-0.338	0.000	0.000	0.000	0.000
73	A	71	ALA	0	-0.017	-0.012	22.595	-0.274	-0.274	0.000	0.000	0.000	0.000
74	A	72	GLN	0	0.010	0.021	19.341	-1.514	-1.514	0.000	0.000	0.000	0.000
75	A	73	VAL	0	-0.061	-0.029	17.437	0.481	0.481	0.000	0.000	0.000	0.000
76	A	74	ALA	0	0.052	0.032	20.309	0.304	0.304	0.000	0.000	0.000	0.000
77	A	75	ASP	-1	-0.803	-0.910	21.017	-13.458	-13.458	0.000	0.000	0.000	0.000
78	A	76	GLY	0	0.011	0.000	22.805	0.689	0.689	0.000	0.000	0.000	0.000
79	A	77	GLY	0	0.008	0.023	23.450	-0.370	-0.370	0.000	0.000	0.000	0.000
80	A	78	GLY	0	-0.006	-0.010	21.046	-0.067	-0.067	0.000	0.000	0.000	0.000
81	A	79	ILE	0	-0.019	-0.012	20.705	0.156	0.156	0.000	0.000	0.000	0.000
82	A	80	GLY	0	0.048	0.014	16.592	-0.263	-0.263	0.000	0.000	0.000	0.000
83	A	81	ILE	0	-0.024	0.006	13.951	0.771	0.771	0.000	0.000	0.000	0.000
84	A	82	VAL	0	0.003	0.007	13.182	-1.376	-1.376	0.000	0.000	0.000	0.000
85	A	83	GLU	-1	-0.734	-0.822	8.079	-27.002	-27.002	0.000	0.000	0.000	0.000
86	A	84	GLU	-1	-0.959	-0.993	6.237	-37.351	-37.351	0.000	0.000	0.000	0.000
87	A	85	SER	0	-0.020	-0.033	9.885	0.411	0.411	0.000	0.000	0.000	0.000
88	A	86	LYS	1	0.883	0.943	9.591	28.271	28.271	0.000	0.000	0.000	0.000
89	A	87	HIS	0	0.009	0.011	14.334	0.882	0.882	0.000	0.000	0.000	0.000
90	A	88	GLN	0	0.016	0.002	17.554	0.538	0.538	0.000	0.000	0.000	0.000
91	A	89	LYS	1	0.792	0.886	20.544	13.624	13.624	0.000	0.000	0.000	0.000
92	A	90	LEU	0	-0.059	-0.012	17.227	0.316	0.316	0.000	0.000	0.000	0.000
93	A	91	ALA	0	0.034	0.029	16.982	-0.846	-0.846	0.000	0.000	0.000	0.000
94	A	92	LYS	1	0.939	0.951	10.376	22.657	22.657	0.000	0.000	0.000	0.000
95	A	93	GLY	0	0.030	0.000	15.018	0.828	0.828	0.000	0.000	0.000	0.000
96	A	94	ASP	-1	-0.815	-0.877	17.081	-13.181	-13.181	0.000	0.000	0.000	0.000
97	A	95	PHE	0	0.017	-0.003	17.867	-0.788	-0.788	0.000	0.000	0.000	0.000
98	A	96	VAL	0	-0.009	-0.008	17.024	0.452	0.452	0.000	0.000	0.000	0.000
99	A	97	THR	0	-0.008	-0.008	20.123	-0.048	-0.048	0.000	0.000	0.000	0.000
100	A	98	SER	0	0.022	-0.008	21.006	-0.114	-0.114	0.000	0.000	0.000	0.000
101	A	99	PHE	0	-0.022	-0.018	22.922	0.232	0.232	0.000	0.000	0.000	0.000
102	A	100	TYR	0	0.003	0.013	22.670	0.395	0.395	0.000	0.000	0.000	0.000
103	A	101	TRP	0	0.009	0.004	15.613	-0.609	-0.609	0.000	0.000	0.000	0.000
104	A	102	PRO	0	0.005	0.006	15.998	0.565	0.565	0.000	0.000	0.000	0.000
105	A	103	TRP	0	0.019	-0.017	17.562	-0.244	-0.244	0.000	0.000	0.000	0.000
106	A	104	GLN	0	0.006	-0.034	12.520	0.759	0.759	0.000	0.000	0.000	0.000
107	A	105	THR	0	0.023	0.021	11.012	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	106	LYS	1	0.884	0.927	6.073	29.763	29.763	0.000	0.000	0.000	0.000
109	A	107	ALA	0	0.000	0.012	10.798	0.142	0.142	0.000	0.000	0.000	0.000
110	A	108	ILE	0	-0.011	0.010	6.701	-1.044	-1.044	0.000	0.000	0.000	0.000
111	A	109	LEU	0	-0.006	-0.004	11.161	1.092	1.092	0.000	0.000	0.000	0.000
112	A	110	ASP	-1	-0.800	-0.888	14.708	-19.060	-19.060	0.000	0.000	0.000	0.000
113	A	111	GLY	0	0.020	-0.005	17.154	0.739	0.739	0.000	0.000	0.000	0.000
114	A	112	ASN	0	-0.060	-0.043	18.447	0.250	0.250	0.000	0.000	0.000	0.000
115	A	113	GLY	0	0.025	0.022	20.618	0.689	0.689	0.000	0.000	0.000	0.000
116	A	114	LEU	0	-0.043	-0.010	16.344	0.068	0.068	0.000	0.000	0.000	0.000
117	A	115	GLU	-1	-0.814	-0.883	21.035	-12.035	-12.035	0.000	0.000	0.000	0.000
118	A	116	LYS	1	0.856	0.915	21.984	12.679	12.679	0.000	0.000	0.000	0.000
119	A	117	VAL	0	-0.035	-0.012	23.209	0.513	0.513	0.000	0.000	0.000	0.000
120	A	118	ASP	-1	-0.788	-0.905	24.380	-10.734	-10.734	0.000	0.000	0.000	0.000
121	A	119	PRO	0	-0.007	-0.017	23.692	0.347	0.347	0.000	0.000	0.000	0.000
122	A	120	GLN	0	0.014	0.016	26.543	0.465	0.465	0.000	0.000	0.000	0.000
123	A	121	LEU	0	-0.014	0.005	29.913	0.360	0.360	0.000	0.000	0.000	0.000
124	A	122	VAL	0	-0.012	0.010	27.480	0.289	0.289	0.000	0.000	0.000	0.000
125	A	123	ASP	-1	-0.857	-0.918	30.515	-8.735	-8.735	0.000	0.000	0.000	0.000
126	A	124	GLY	0	0.002	0.001	26.457	-0.029	-0.029	0.000	0.000	0.000	0.000
127	A	125	HIS	1	0.804	0.894	25.828	9.347	9.347	0.000	0.000	0.000	0.000
128	A	126	LEU	0	0.033	0.002	21.227	0.155	0.155	0.000	0.000	0.000	0.000
129	A	127	SER	0	-0.019	-0.041	25.204	-0.068	-0.068	0.000	0.000	0.000	0.000
130	A	128	TYR	0	0.010	-0.001	26.304	0.132	0.132	0.000	0.000	0.000	0.000
131	A	129	PHE	0	0.035	0.020	25.787	0.226	0.226	0.000	0.000	0.000	0.000
132	A	130	LEU	0	-0.065	-0.021	23.583	0.013	0.013	0.000	0.000	0.000	0.000
133	A	131	GLY	0	-0.028	-0.038	28.035	0.180	0.180	0.000	0.000	0.000	0.000
134	A	132	ALA	0	0.009	-0.003	31.731	0.085	0.085	0.000	0.000	0.000	0.000
135	A	133	ILE	0	0.023	0.020	31.360	0.232	0.232	0.000	0.000	0.000	0.000
136	A	134	GLY	0	0.097	0.047	30.656	-0.345	-0.345	0.000	0.000	0.000	0.000
137	A	135	MET	0	-0.006	0.007	30.978	0.402	0.402	0.000	0.000	0.000	0.000
138	A	136	PRO	0	-0.041	-0.006	31.939	0.309	0.309	0.000	0.000	0.000	0.000
139	A	137	GLY	0	0.067	0.024	34.692	0.276	0.276	0.000	0.000	0.000	0.000
140	A	138	LEU	0	0.005	0.013	34.158	0.259	0.259	0.000	0.000	0.000	0.000
141	A	139	THR	0	-0.042	-0.042	36.232	0.190	0.190	0.000	0.000	0.000	0.000
142	A	140	SER	0	-0.054	-0.027	38.658	0.271	0.271	0.000	0.000	0.000	0.000
143	A	141	LEU	0	0.000	0.010	39.444	0.181	0.181	0.000	0.000	0.000	0.000
144	A	142	ILE	0	0.005	-0.004	38.565	0.176	0.176	0.000	0.000	0.000	0.000
145	A	143	GLY	0	0.023	0.014	42.242	0.144	0.144	0.000	0.000	0.000	0.000
146	A	144	VAL	0	-0.010	-0.022	44.112	0.194	0.194	0.000	0.000	0.000	0.000
147	A	145	GLN	0	-0.078	-0.047	43.521	0.131	0.131	0.000	0.000	0.000	0.000
148	A	146	GLU	-1	-0.863	-0.936	44.281	-6.792	-6.792	0.000	0.000	0.000	0.000
149	A	147	LYS	1	0.764	0.867	47.037	6.694	6.694	0.000	0.000	0.000	0.000
150	A	148	GLY	0	0.017	0.012	49.188	0.099	0.099	0.000	0.000	0.000	0.000
151	A	149	HIS	0	-0.051	-0.026	50.785	0.165	0.165	0.000	0.000	0.000	0.000
152	A	150	ILE	0	0.002	0.012	50.343	0.118	0.118	0.000	0.000	0.000	0.000
153	A	151	SER	0	-0.013	-0.009	54.019	-0.033	-0.033	0.000	0.000	0.000	0.000
154	A	152	ALA	0	0.042	0.012	55.253	0.051	0.051	0.000	0.000	0.000	0.000
155	A	153	GLY	0	-0.011	-0.007	56.890	0.077	0.077	0.000	0.000	0.000	0.000
156	A	154	SER	0	-0.051	-0.017	59.386	0.105	0.105	0.000	0.000	0.000	0.000
157	A	155	ASN	0	-0.042	-0.032	60.223	-0.033	-0.033	0.000	0.000	0.000	0.000
158	A	156	GLN	0	0.050	0.049	56.617	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	157	THR	0	-0.015	-0.009	56.260	-0.056	-0.056	0.000	0.000	0.000	0.000
160	A	158	MET	0	-0.029	0.004	49.045	-0.032	-0.032	0.000	0.000	0.000	0.000
161	A	159	VAL	0	0.006	-0.001	51.936	-0.014	-0.014	0.000	0.000	0.000	0.000
162	A	160	VAL	0	0.003	0.007	45.498	-0.082	-0.082	0.000	0.000	0.000	0.000
163	A	161	SER	0	0.004	-0.004	47.753	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	162	GLY	0	0.026	0.013	44.091	-0.130	-0.130	0.000	0.000	0.000	0.000
165	A	163	ALA	0	-0.007	0.003	42.998	-0.191	-0.191	0.000	0.000	0.000	0.000
166	A	164	ALA	0	0.022	0.006	41.859	-0.054	-0.054	0.000	0.000	0.000	0.000
167	A	165	GLY	0	0.021	0.011	38.828	-0.188	-0.188	0.000	0.000	0.000	0.000
168	A	166	ALA	0	-0.019	-0.005	34.649	0.079	0.079	0.000	0.000	0.000	0.000
169	A	167	CYS	0	0.027	0.023	36.697	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	168	GLY	0	0.069	0.030	38.784	0.135	0.135	0.000	0.000	0.000	0.000
171	A	169	SER	0	-0.049	-0.037	39.369	0.113	0.113	0.000	0.000	0.000	0.000
172	A	170	LEU	0	0.031	0.012	36.637	0.051	0.051	0.000	0.000	0.000	0.000
173	A	171	ALA	0	0.031	0.021	41.291	0.090	0.090	0.000	0.000	0.000	0.000
174	A	172	GLY	0	0.036	0.034	44.516	0.137	0.137	0.000	0.000	0.000	0.000
175	A	173	GLN	0	-0.015	-0.002	41.442	0.123	0.123	0.000	0.000	0.000	0.000
176	A	174	ILE	0	0.035	0.006	39.871	0.097	0.097	0.000	0.000	0.000	0.000
177	A	175	GLY	0	0.020	-0.004	44.504	0.067	0.067	0.000	0.000	0.000	0.000
178	A	176	HIS	1	0.828	0.920	47.934	6.169	6.169	0.000	0.000	0.000	0.000
179	A	177	LEU	0	-0.067	-0.024	44.191	0.104	0.104	0.000	0.000	0.000	0.000
180	A	178	LEU	0	-0.047	-0.020	45.058	0.016	0.016	0.000	0.000	0.000	0.000
181	A	179	GLY	0	0.008	0.010	48.860	0.085	0.085	0.000	0.000	0.000	0.000
182	A	180	CYS	0	-0.052	-0.022	51.602	0.149	0.149	0.000	0.000	0.000	0.000
183	A	181	SER	0	-0.023	-0.019	53.182	-0.026	-0.026	0.000	0.000	0.000	0.000
184	A	182	ARG	1	0.835	0.914	54.885	5.461	5.461	0.000	0.000	0.000	0.000
185	A	183	VAL	0	-0.008	0.001	48.645	-0.036	-0.036	0.000	0.000	0.000	0.000
186	A	184	VAL	0	0.009	0.005	51.916	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	185	GLY	0	0.028	0.011	48.785	-0.088	-0.088	0.000	0.000	0.000	0.000
188	A	186	ILE	0	-0.043	-0.016	49.099	0.088	0.088	0.000	0.000	0.000	0.000
189	A	187	CYS	0	-0.035	-0.016	46.865	-0.254	-0.254	0.000	0.000	0.000	0.000
190	A	188	GLY	0	0.042	0.015	47.004	0.095	0.095	0.000	0.000	0.000	0.000
191	A	189	THR	0	0.017	-0.003	45.840	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	190	GLN	0	0.124	0.064	48.608	-0.037	-0.037	0.000	0.000	0.000	0.000
193	A	191	GLU	-1	-0.867	-0.918	45.358	-6.446	-6.446	0.000	0.000	0.000	0.000
194	A	192	LYS	1	0.863	0.923	42.273	7.150	7.150	0.000	0.000	0.000	0.000
195	A	193	CYS	0	-0.078	-0.040	45.813	-0.026	-0.026	0.000	0.000	0.000	0.000
196	A	194	LEU	0	0.046	0.026	48.804	0.042	0.042	0.000	0.000	0.000	0.000
197	A	195	PHE	0	0.093	0.030	40.431	-0.061	-0.061	0.000	0.000	0.000	0.000
198	A	196	LEU	0	-0.052	-0.037	43.784	-0.070	-0.070	0.000	0.000	0.000	0.000
199	A	197	THR	0	-0.065	-0.036	46.334	0.033	0.033	0.000	0.000	0.000	0.000
200	A	198	SER	0	-0.062	-0.054	47.211	0.075	0.075	0.000	0.000	0.000	0.000
201	A	199	GLU	-1	-0.892	-0.909	43.122	-6.689	-6.689	0.000	0.000	0.000	0.000
202	A	200	LEU	0	-0.089	-0.049	40.591	-0.139	-0.139	0.000	0.000	0.000	0.000
203	A	201	GLY	0	0.022	0.015	44.595	-0.018	-0.018	0.000	0.000	0.000	0.000
204	A	202	PHE	0	-0.018	-0.009	44.835	0.052	0.052	0.000	0.000	0.000	0.000
205	A	203	ASP	-1	-0.825	-0.911	49.770	-5.766	-5.766	0.000	0.000	0.000	0.000
206	A	204	ALA	0	-0.005	-0.008	52.790	0.135	0.135	0.000	0.000	0.000	0.000
207	A	205	ALA	0	0.001	0.001	50.115	-0.123	-0.123	0.000	0.000	0.000	0.000
208	A	206	VAL	0	0.012	0.021	51.827	0.089	0.089	0.000	0.000	0.000	0.000
209	A	207	ASN	0	0.002	-0.025	51.356	-0.232	-0.232	0.000	0.000	0.000	0.000
210	A	208	TYR	0	0.038	0.000	46.529	0.097	0.097	0.000	0.000	0.000	0.000
211	A	209	LYS	1	0.847	0.914	46.670	6.588	6.588	0.000	0.000	0.000	0.000
212	A	210	THR	0	-0.023	-0.014	53.130	0.059	0.059	0.000	0.000	0.000	0.000
213	A	211	GLY	0	0.015	0.027	56.350	0.096	0.096	0.000	0.000	0.000	0.000
214	A	212	ASN	0	0.032	0.024	58.788	-0.035	-0.035	0.000	0.000	0.000	0.000
215	A	213	VAL	0	0.022	0.013	55.340	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	214	ALA	0	0.026	0.010	58.198	-0.040	-0.040	0.000	0.000	0.000	0.000
217	A	215	GLU	-1	-0.844	-0.923	60.666	-4.982	-4.982	0.000	0.000	0.000	0.000
218	A	216	GLN	0	0.037	0.012	55.866	-0.086	-0.086	0.000	0.000	0.000	0.000
219	A	217	LEU	0	-0.024	-0.008	55.553	-0.044	-0.044	0.000	0.000	0.000	0.000
220	A	218	ARG	1	0.913	0.952	58.348	4.912	4.912	0.000	0.000	0.000	0.000
221	A	219	GLU	-1	-0.955	-0.970	60.835	-4.992	-4.992	0.000	0.000	0.000	0.000
222	A	220	ALA	0	-0.030	-0.008	56.316	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	221	CYS	0	-0.046	-0.019	57.179	-0.096	-0.096	0.000	0.000	0.000	0.000
224	A	222	PRO	0	0.029	0.016	59.625	0.045	0.045	0.000	0.000	0.000	0.000
225	A	223	GLY	0	-0.007	0.005	62.125	0.090	0.090	0.000	0.000	0.000	0.000
226	A	224	GLY	0	0.023	0.034	62.023	0.020	0.020	0.000	0.000	0.000	0.000
227	A	225	VAL	0	-0.026	-0.031	55.814	-0.076	-0.076	0.000	0.000	0.000	0.000
228	A	226	ASP	-1	-0.748	-0.852	57.498	-5.274	-5.274	0.000	0.000	0.000	0.000
229	A	227	VAL	0	0.001	-0.004	51.592	-0.049	-0.049	0.000	0.000	0.000	0.000
230	A	228	TYR	0	-0.036	-0.036	50.902	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	229	PHE	0	0.029	0.011	45.931	-0.043	-0.043	0.000	0.000	0.000	0.000
232	A	230	ASP	-1	-0.753	-0.853	47.927	-6.433	-6.433	0.000	0.000	0.000	0.000
233	A	231	ASN	0	-0.015	-0.016	42.607	-0.226	-0.226	0.000	0.000	0.000	0.000
234	A	232	VAL	0	-0.065	-0.034	43.891	-0.119	-0.119	0.000	0.000	0.000	0.000
235	A	233	GLY	0	0.028	0.018	46.523	-0.020	-0.020	0.000	0.000	0.000	0.000
236	A	234	GLY	0	-0.003	-0.004	49.820	0.034	0.034	0.000	0.000	0.000	0.000
237	A	235	ASP	-1	-0.830	-0.928	52.732	-5.667	-5.667	0.000	0.000	0.000	0.000
238	A	236	ILE	0	-0.014	0.015	50.704	0.106	0.106	0.000	0.000	0.000	0.000
239	A	237	SER	0	0.003	-0.029	51.058	0.077	0.077	0.000	0.000	0.000	0.000
240	A	238	ASN	0	-0.041	-0.024	53.859	0.069	0.069	0.000	0.000	0.000	0.000
241	A	239	THR	0	-0.034	-0.009	56.685	0.147	0.147	0.000	0.000	0.000	0.000
242	A	240	VAL	0	0.006	-0.004	53.604	0.089	0.089	0.000	0.000	0.000	0.000
243	A	241	ILE	0	0.019	-0.001	54.863	0.070	0.070	0.000	0.000	0.000	0.000
244	A	242	SER	0	-0.032	-0.025	58.379	0.108	0.108	0.000	0.000	0.000	0.000
245	A	243	GLN	0	-0.104	-0.061	60.057	0.124	0.124	0.000	0.000	0.000	0.000
246	A	244	MET	0	-0.061	-0.004	55.277	-0.023	-0.023	0.000	0.000	0.000	0.000
247	A	245	ASN	0	0.013	-0.007	60.289	0.140	0.140	0.000	0.000	0.000	0.000
248	A	246	GLU	-1	-0.923	-0.952	61.945	-4.783	-4.783	0.000	0.000	0.000	0.000
249	A	247	ASN	0	-0.044	-0.012	61.793	-0.018	-0.018	0.000	0.000	0.000	0.000
250	A	248	SER	0	-0.009	-0.011	57.803	-0.088	-0.088	0.000	0.000	0.000	0.000
251	A	249	HIS	1	0.835	0.906	53.604	5.643	5.643	0.000	0.000	0.000	0.000
252	A	250	ILE	0	0.016	0.007	51.708	-0.043	-0.043	0.000	0.000	0.000	0.000
253	A	251	ILE	0	-0.017	-0.008	46.652	-0.021	-0.021	0.000	0.000	0.000	0.000
254	A	252	LEU	0	-0.045	-0.031	47.249	-0.027	-0.027	0.000	0.000	0.000	0.000
255	A	253	CYS	-1	-0.910	-0.949	41.552	-7.615	-7.615	0.000	0.000	0.000	0.000
256	A	266	PRO	1	0.876	0.916	49.392	6.424	6.424	0.000	0.000	0.000	0.000
257	A	267	PRO	0	0.124	0.074	48.875	0.090	0.090	0.000	0.000	0.000	0.000
258	A	268	PRO	0	0.041	0.022	51.792	0.032	0.032	0.000	0.000	0.000	0.000
259	A	269	LEU	0	0.019	0.028	55.042	-0.081	-0.081	0.000	0.000	0.000	0.000
260	A	270	PRO	0	0.045	0.017	57.305	0.060	0.060	0.000	0.000	0.000	0.000
261	A	271	PRO	0	0.029	0.005	60.335	0.018	0.018	0.000	0.000	0.000	0.000
262	A	272	ALA	0	0.037	0.018	63.550	0.028	0.028	0.000	0.000	0.000	0.000
263	A	273	VAL	0	0.026	0.020	58.463	0.024	0.024	0.000	0.000	0.000	0.000
264	A	274	GLU	-1	-0.779	-0.848	59.480	-5.439	-5.439	0.000	0.000	0.000	0.000
265	A	275	ALA	0	-0.016	-0.001	61.467	0.015	0.015	0.000	0.000	0.000	0.000
266	A	276	ILE	0	0.011	0.008	62.434	0.027	0.027	0.000	0.000	0.000	0.000
267	A	277	ARG	1	0.789	0.852	57.533	5.437	5.437	0.000	0.000	0.000	0.000
268	A	278	LYS	1	0.827	0.902	61.572	5.122	5.122	0.000	0.000	0.000	0.000
269	A	279	GLU	-1	-0.911	-0.956	64.113	-4.677	-4.677	0.000	0.000	0.000	0.000
270	A	280	ARG	1	0.841	0.917	63.298	5.014	5.014	0.000	0.000	0.000	0.000
271	A	281	ASN	0	-0.026	-0.021	63.202	-0.086	-0.086	0.000	0.000	0.000	0.000
272	A	282	ILE	0	-0.003	0.016	57.543	-0.077	-0.077	0.000	0.000	0.000	0.000
273	A	283	THR	0	-0.018	0.007	54.698	-0.021	-0.021	0.000	0.000	0.000	0.000
274	A	284	ARG	1	0.882	0.925	52.566	5.954	5.954	0.000	0.000	0.000	0.000
275	A	285	GLU	-1	-0.867	-0.913	50.184	-6.174	-6.174	0.000	0.000	0.000	0.000
276	A	286	ARG	1	0.943	0.978	44.616	7.073	7.073	0.000	0.000	0.000	0.000
277	A	287	PHE	0	0.066	0.042	40.818	0.075	0.075	0.000	0.000	0.000	0.000
278	A	288	THR	0	-0.025	-0.027	39.744	-0.068	-0.068	0.000	0.000	0.000	0.000
279	A	289	VAL	0	0.072	0.046	36.250	0.008	0.008	0.000	0.000	0.000	0.000
280	A	290	LEU	0	0.021	0.002	33.547	-0.035	-0.035	0.000	0.000	0.000	0.000
281	A	291	ASN	0	-0.060	-0.039	37.015	-0.136	-0.136	0.000	0.000	0.000	0.000
282	A	292	TYR	0	0.012	0.009	39.307	0.126	0.126	0.000	0.000	0.000	0.000
283	A	293	LYS	1	0.958	0.977	33.698	9.076	9.076	0.000	0.000	0.000	0.000
284	A	294	ASP	-1	-0.858	-0.917	36.428	-7.727	-7.727	0.000	0.000	0.000	0.000
285	A	295	LYS	1	0.851	0.921	38.969	7.258	7.258	0.000	0.000	0.000	0.000
286	A	296	PHE	0	-0.023	-0.016	33.098	-0.043	-0.043	0.000	0.000	0.000	0.000
287	A	297	GLU	-1	-0.857	-0.920	32.231	-9.429	-9.429	0.000	0.000	0.000	0.000
288	A	298	PRO	0	0.006	-0.001	35.329	0.035	0.035	0.000	0.000	0.000	0.000
289	A	299	GLY	0	0.039	0.016	38.238	0.147	0.147	0.000	0.000	0.000	0.000
290	A	300	ILE	0	-0.011	-0.015	31.823	0.056	0.056	0.000	0.000	0.000	0.000
291	A	301	LEU	0	0.009	0.003	34.874	0.036	0.036	0.000	0.000	0.000	0.000
292	A	302	GLN	0	0.004	0.010	36.939	0.095	0.095	0.000	0.000	0.000	0.000
293	A	303	LEU	0	-0.036	-0.016	36.030	0.099	0.099	0.000	0.000	0.000	0.000
294	A	304	SER	0	-0.043	-0.039	34.167	0.055	0.055	0.000	0.000	0.000	0.000
295	A	305	GLN	0	-0.010	-0.007	36.195	-0.060	-0.060	0.000	0.000	0.000	0.000
296	A	306	TRP	0	0.036	0.005	39.728	0.048	0.048	0.000	0.000	0.000	0.000
297	A	307	PHE	0	-0.029	-0.010	33.699	0.104	0.104	0.000	0.000	0.000	0.000
298	A	308	LYS	1	0.853	0.929	33.419	8.756	8.756	0.000	0.000	0.000	0.000
299	A	309	GLU	-1	-0.911	-0.962	38.631	-6.808	-6.808	0.000	0.000	0.000	0.000
300	A	310	GLY	0	-0.051	-0.015	40.824	0.184	0.184	0.000	0.000	0.000	0.000
301	A	311	LYS	1	0.899	0.948	41.967	6.608	6.608	0.000	0.000	0.000	0.000
302	A	312	LEU	0	-0.020	0.004	38.128	0.088	0.088	0.000	0.000	0.000	0.000
303	A	313	LYS	1	0.914	0.950	39.146	6.931	6.931	0.000	0.000	0.000	0.000
304	A	314	VAL	0	0.016	0.011	34.086	0.028	0.028	0.000	0.000	0.000	0.000
305	A	315	LYS	1	0.873	0.958	36.178	7.922	7.922	0.000	0.000	0.000	0.000
306	A	316	GLU	-1	-0.770	-0.848	29.755	-9.944	-9.944	0.000	0.000	0.000	0.000
307	A	317	THR	0	-0.033	-0.032	32.028	0.312	0.312	0.000	0.000	0.000	0.000
308	A	318	VAL	0	-0.005	0.007	26.235	-0.198	-0.198	0.000	0.000	0.000	0.000
309	A	319	ALA	0	0.022	0.021	26.647	0.132	0.132	0.000	0.000	0.000	0.000
310	A	320	LYS	1	0.836	0.892	23.598	10.870	10.870	0.000	0.000	0.000	0.000
311	A	321	GLY	0	0.072	0.058	20.362	0.241	0.241	0.000	0.000	0.000	0.000
312	A	322	LEU	0	-0.007	-0.014	16.110	0.319	0.319	0.000	0.000	0.000	0.000
313	A	323	GLU	-1	-0.847	-0.945	19.898	-13.124	-13.124	0.000	0.000	0.000	0.000
314	A	324	ASN	0	-0.067	-0.031	22.019	0.754	0.754	0.000	0.000	0.000	0.000
315	A	325	MET	0	-0.007	0.016	21.733	0.462	0.462	0.000	0.000	0.000	0.000
316	A	326	GLY	0	0.019	0.014	24.680	0.372	0.372	0.000	0.000	0.000	0.000
317	A	327	VAL	0	0.040	0.015	27.409	0.406	0.406	0.000	0.000	0.000	0.000
318	A	328	ALA	0	0.015	0.002	27.347	0.395	0.395	0.000	0.000	0.000	0.000
319	A	329	PHE	0	0.017	-0.006	28.364	0.337	0.337	0.000	0.000	0.000	0.000
320	A	330	GLN	0	0.032	0.018	30.219	0.094	0.094	0.000	0.000	0.000	0.000
321	A	331	SER	0	-0.006	-0.004	32.503	0.391	0.391	0.000	0.000	0.000	0.000
322	A	332	MET	0	-0.041	0.005	31.575	0.408	0.408	0.000	0.000	0.000	0.000
323	A	333	MET	0	-0.014	-0.013	33.905	0.230	0.230	0.000	0.000	0.000	0.000
324	A	334	THR	0	-0.053	-0.027	36.212	0.297	0.297	0.000	0.000	0.000	0.000
325	A	335	GLY	0	-0.014	0.002	38.090	0.233	0.233	0.000	0.000	0.000	0.000
326	A	336	GLY	0	-0.014	-0.002	39.415	0.199	0.199	0.000	0.000	0.000	0.000
327	A	337	ASN	0	-0.037	-0.021	34.947	0.319	0.319	0.000	0.000	0.000	0.000
328	A	338	VAL	0	0.001	0.004	38.693	0.052	0.052	0.000	0.000	0.000	0.000
329	A	339	GLY	0	0.050	0.029	36.764	-0.090	-0.090	0.000	0.000	0.000	0.000
330	A	340	LYS	1	0.764	0.892	29.516	9.975	9.975	0.000	0.000	0.000	0.000
331	A	341	GLN	0	-0.022	-0.005	31.192	-0.083	-0.083	0.000	0.000	0.000	0.000
332	A	342	ILE	0	0.015	-0.001	25.580	-0.222	-0.222	0.000	0.000	0.000	0.000
333	A	343	VAL	0	0.009	0.003	22.704	0.274	0.274	0.000	0.000	0.000	0.000
334	A	344	CYS	0	-0.043	-0.004	21.516	-0.445	-0.445	0.000	0.000	0.000	0.000
335	A	345	ILE	0	-0.051	-0.028	15.849	-0.009	-0.009	0.000	0.000	0.000	0.000
336	A	346	SER	0	0.025	0.000	14.886	-0.322	-0.322	0.000	0.000	0.000	0.000
337	A	347	GLU	-1	-0.766	-0.872	17.513	-11.266	-11.266	0.000	0.000	0.000	0.000
338	A	348	ASP	-1	-0.848	-0.878	13.606	-17.068	-17.068	0.000	0.000	0.000	0.000
339	A	349	SER	0	-0.023	-0.018	15.733	-0.734	-0.734	0.000	0.000	0.000	0.000
340	A	350	SER	0	-0.053	-0.043	14.279	-0.142	-0.142	0.000	0.000	0.000	0.000
341	A	351	LEU	-1	-0.915	-0.938	12.629	-19.962	-19.962	0.000	0.000	0.000	0.000

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