FMO DATABASE

FMODB ID: YRJM2

Calculation Name: 3LW2-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3LW2

Chain ID: A

ChEMBL ID:

UniProt ID: P22777

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	373
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6434868.143236
FMO2-HF: Nuclear repulsion	6286251.600206
FMO2-HF: Total energy	-148616.54303
FMO2-MP2: Total energy	-149046.431761

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:7:HIS)

Summations of interaction energy for fragment #1(A:7: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.
-82.163	-72.291	3.417	-5.51	-7.78	-0.059

Interaction energy analysis for fragmet #1(A:7:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.857 / q_NPA : 0.923

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	9	ALA	0	0.040	0.033	3.703	5.437	7.175	-0.004	-0.703	-1.031	-0.001
4	A	10	HIS	0	0.060	0.033	2.639	-17.054	-12.060	1.746	-3.457	-3.284	-0.050
5	A	11	GLN	0	0.017	0.011	3.071	-0.578	2.404	1.676	-1.334	-3.325	-0.008
58	A	64	PHE	0	-0.052	-0.039	4.739	-5.691	-5.533	-0.001	-0.016	-0.140	0.000
6	A	12	ALA	0	-0.011	-0.006	6.080	5.091	5.091	0.000	0.000	0.000	0.000
7	A	13	THR	0	0.031	0.015	7.840	4.848	4.848	0.000	0.000	0.000	0.000
8	A	14	ASP	-1	-0.786	-0.908	8.290	-28.113	-28.113	0.000	0.000	0.000	0.000
9	A	15	PHE	0	-0.095	-0.030	10.107	2.458	2.458	0.000	0.000	0.000	0.000
10	A	16	GLY	0	0.042	0.008	12.090	2.007	2.007	0.000	0.000	0.000	0.000
11	A	17	VAL	0	0.028	0.010	13.189	1.582	1.582	0.000	0.000	0.000	0.000
12	A	18	LYS	1	0.941	0.967	10.092	25.997	25.997	0.000	0.000	0.000	0.000
13	A	19	VAL	0	-0.019	-0.011	16.025	1.319	1.319	0.000	0.000	0.000	0.000
14	A	20	PHE	0	0.027	0.014	17.745	1.052	1.052	0.000	0.000	0.000	0.000
15	A	21	GLN	0	0.007	-0.001	17.388	0.447	0.447	0.000	0.000	0.000	0.000
16	A	22	GLN	0	-0.030	-0.012	20.031	1.365	1.365	0.000	0.000	0.000	0.000
17	A	23	VAL	0	-0.016	-0.007	22.171	0.764	0.764	0.000	0.000	0.000	0.000
18	A	24	VAL	0	0.012	0.010	23.397	0.681	0.681	0.000	0.000	0.000	0.000
19	A	25	GLN	0	-0.017	-0.006	24.325	0.707	0.707	0.000	0.000	0.000	0.000
20	A	26	ALA	0	-0.028	-0.019	26.356	0.555	0.555	0.000	0.000	0.000	0.000
21	A	27	SER	0	-0.041	-0.011	27.784	0.670	0.670	0.000	0.000	0.000	0.000
22	A	28	LYS	1	0.844	0.903	29.528	10.328	10.328	0.000	0.000	0.000	0.000
23	A	29	ASP	-1	-0.780	-0.881	30.698	-9.779	-9.779	0.000	0.000	0.000	0.000
24	A	30	ARG	1	0.866	0.970	31.633	10.057	10.057	0.000	0.000	0.000	0.000
25	A	31	ASN	0	0.017	0.001	29.623	-0.557	-0.557	0.000	0.000	0.000	0.000
26	A	32	VAL	0	-0.064	-0.035	24.144	-0.054	-0.054	0.000	0.000	0.000	0.000
27	A	33	VAL	0	-0.012	0.002	23.177	-0.276	-0.276	0.000	0.000	0.000	0.000
28	A	34	PHE	0	0.031	0.006	17.260	0.148	0.148	0.000	0.000	0.000	0.000
29	A	35	SER	0	0.023	0.000	17.765	-0.442	-0.442	0.000	0.000	0.000	0.000
30	A	36	PRO	0	0.010	0.011	13.480	-0.183	-0.183	0.000	0.000	0.000	0.000
31	A	37	TYR	0	0.049	0.027	11.397	-0.490	-0.490	0.000	0.000	0.000	0.000
32	A	38	GLY	0	0.079	0.056	13.682	-0.168	-0.168	0.000	0.000	0.000	0.000
33	A	39	VAL	0	-0.010	0.005	15.840	0.542	0.542	0.000	0.000	0.000	0.000
34	A	40	SER	0	-0.039	-0.034	11.705	-0.464	-0.464	0.000	0.000	0.000	0.000
35	A	41	SER	0	-0.003	-0.005	13.717	-1.010	-1.010	0.000	0.000	0.000	0.000
36	A	42	VAL	0	0.007	0.001	14.988	0.269	0.269	0.000	0.000	0.000	0.000
37	A	43	LEU	0	0.027	0.007	14.990	0.581	0.581	0.000	0.000	0.000	0.000
38	A	44	ALA	0	0.007	-0.003	11.956	-0.186	-0.186	0.000	0.000	0.000	0.000
39	A	45	MET	0	-0.035	-0.009	13.471	0.658	0.658	0.000	0.000	0.000	0.000
40	A	46	LEU	0	0.035	0.015	16.854	0.585	0.585	0.000	0.000	0.000	0.000
41	A	47	GLN	0	0.019	0.022	10.181	0.777	0.777	0.000	0.000	0.000	0.000
42	A	48	MET	0	-0.095	-0.035	13.634	0.496	0.496	0.000	0.000	0.000	0.000
43	A	49	THR	0	0.005	0.004	17.249	0.798	0.798	0.000	0.000	0.000	0.000
44	A	50	THR	0	0.025	0.002	18.546	0.377	0.377	0.000	0.000	0.000	0.000
45	A	51	ALA	0	-0.026	-0.004	19.545	-0.567	-0.567	0.000	0.000	0.000	0.000
46	A	52	GLY	0	0.061	0.037	20.411	-0.092	-0.092	0.000	0.000	0.000	0.000
47	A	53	LYS	1	0.796	0.862	18.801	11.423	11.423	0.000	0.000	0.000	0.000
48	A	54	THR	0	0.050	0.038	18.784	-0.388	-0.388	0.000	0.000	0.000	0.000
49	A	55	ARG	1	0.882	0.948	15.175	15.513	15.513	0.000	0.000	0.000	0.000
50	A	56	ARG	1	0.911	0.958	14.460	13.774	13.774	0.000	0.000	0.000	0.000
51	A	57	GLN	0	0.039	0.009	13.928	-1.015	-1.015	0.000	0.000	0.000	0.000
52	A	58	ILE	0	0.013	0.006	13.483	-0.865	-0.865	0.000	0.000	0.000	0.000
53	A	59	GLN	0	-0.086	-0.060	10.596	-0.906	-0.906	0.000	0.000	0.000	0.000
54	A	60	ASP	-1	-0.926	-0.966	9.438	-21.146	-21.146	0.000	0.000	0.000	0.000
55	A	61	ALA	0	-0.011	0.006	10.655	-1.137	-1.137	0.000	0.000	0.000	0.000
56	A	62	MET	0	-0.085	-0.023	9.493	-0.664	-0.664	0.000	0.000	0.000	0.000
57	A	63	GLY	0	0.030	0.029	6.388	-3.288	-3.288	0.000	0.000	0.000	0.000
59	A	65	LYS	1	0.923	0.956	6.164	25.155	25.155	0.000	0.000	0.000	0.000
60	A	66	VAL	0	0.009	-0.001	8.602	-1.003	-1.003	0.000	0.000	0.000	0.000
61	A	67	ASN	0	0.047	0.010	10.220	-0.331	-0.331	0.000	0.000	0.000	0.000
62	A	68	GLU	-1	-0.839	-0.893	8.532	-23.068	-23.068	0.000	0.000	0.000	0.000
63	A	69	LYS	1	0.890	0.937	5.756	24.776	24.776	0.000	0.000	0.000	0.000
64	A	70	GLY	0	0.052	0.032	7.048	2.166	2.166	0.000	0.000	0.000	0.000
65	A	71	THR	0	-0.052	-0.026	5.744	-2.811	-2.811	0.000	0.000	0.000	0.000
66	A	72	ALA	0	0.077	0.033	7.181	-0.919	-0.919	0.000	0.000	0.000	0.000
67	A	73	HIS	0	0.009	0.014	10.156	1.252	1.252	0.000	0.000	0.000	0.000
68	A	74	ALA	0	-0.005	-0.007	5.610	0.493	0.493	0.000	0.000	0.000	0.000
69	A	75	LEU	0	0.039	0.024	7.714	-0.556	-0.556	0.000	0.000	0.000	0.000
70	A	76	ARG	1	0.857	0.933	9.742	22.004	22.004	0.000	0.000	0.000	0.000
71	A	77	GLN	0	-0.025	-0.006	9.100	3.132	3.132	0.000	0.000	0.000	0.000
72	A	78	LEU	0	0.055	0.036	7.619	0.661	0.661	0.000	0.000	0.000	0.000
73	A	79	SER	0	-0.029	-0.023	9.618	2.086	2.086	0.000	0.000	0.000	0.000
74	A	80	LYS	1	0.900	0.930	13.251	20.673	20.673	0.000	0.000	0.000	0.000
75	A	81	GLU	-1	-0.897	-0.965	9.155	-29.058	-29.058	0.000	0.000	0.000	0.000
76	A	82	LEU	0	-0.020	-0.001	11.755	1.021	1.021	0.000	0.000	0.000	0.000
77	A	83	MET	0	0.003	0.023	14.321	1.084	1.084	0.000	0.000	0.000	0.000
78	A	84	GLY	0	0.018	0.034	16.374	1.023	1.023	0.000	0.000	0.000	0.000
79	A	85	PRO	0	0.028	0.005	17.948	0.067	0.067	0.000	0.000	0.000	0.000
80	A	86	TRP	0	-0.021	-0.018	14.319	1.414	1.414	0.000	0.000	0.000	0.000
81	A	87	ASN	0	0.044	0.022	15.545	-0.505	-0.505	0.000	0.000	0.000	0.000
82	A	88	LYS	1	0.842	0.940	18.749	13.517	13.517	0.000	0.000	0.000	0.000
83	A	89	ASN	0	0.018	0.013	20.600	1.171	1.171	0.000	0.000	0.000	0.000
84	A	90	GLU	-1	-0.814	-0.881	21.165	-12.451	-12.451	0.000	0.000	0.000	0.000
85	A	91	ILE	0	0.021	0.003	16.265	-0.175	-0.175	0.000	0.000	0.000	0.000
86	A	92	SER	0	-0.044	-0.024	20.129	0.207	0.207	0.000	0.000	0.000	0.000
87	A	93	THR	0	0.025	-0.001	15.645	0.111	0.111	0.000	0.000	0.000	0.000
88	A	94	ALA	0	0.002	0.011	19.091	0.108	0.108	0.000	0.000	0.000	0.000
89	A	95	ASP	-1	-0.796	-0.893	17.125	-18.207	-18.207	0.000	0.000	0.000	0.000
90	A	96	ALA	0	-0.048	-0.019	20.640	0.524	0.524	0.000	0.000	0.000	0.000
91	A	97	ILE	0	0.027	0.020	22.588	-0.241	-0.241	0.000	0.000	0.000	0.000
92	A	98	PHE	0	-0.006	-0.006	24.549	0.383	0.383	0.000	0.000	0.000	0.000
93	A	99	VAL	0	0.014	-0.005	27.286	-0.240	-0.240	0.000	0.000	0.000	0.000
94	A	100	GLN	0	0.045	0.007	29.792	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	101	ARG	1	0.815	0.902	33.096	8.453	8.453	0.000	0.000	0.000	0.000
96	A	102	ASP	-1	-0.859	-0.924	35.268	-8.266	-8.266	0.000	0.000	0.000	0.000
97	A	103	LEU	0	-0.027	0.009	29.710	0.033	0.033	0.000	0.000	0.000	0.000
98	A	104	GLU	-1	-0.946	-0.974	32.488	-8.914	-8.914	0.000	0.000	0.000	0.000
99	A	105	LEU	0	-0.041	-0.017	27.081	-0.316	-0.316	0.000	0.000	0.000	0.000
100	A	106	VAL	0	0.027	0.023	25.290	0.216	0.216	0.000	0.000	0.000	0.000
101	A	107	GLN	0	0.017	-0.004	27.399	-0.270	-0.270	0.000	0.000	0.000	0.000
102	A	108	GLY	0	0.002	0.000	25.883	-0.286	-0.286	0.000	0.000	0.000	0.000
103	A	109	PHE	0	0.006	0.011	21.389	-0.579	-0.579	0.000	0.000	0.000	0.000
104	A	110	MET	0	0.036	0.013	23.096	-0.583	-0.583	0.000	0.000	0.000	0.000
105	A	111	PRO	0	0.008	0.001	23.883	-0.449	-0.449	0.000	0.000	0.000	0.000
106	A	112	HIS	0	0.048	0.033	16.802	-0.381	-0.381	0.000	0.000	0.000	0.000
107	A	113	PHE	0	0.058	0.017	19.150	-0.976	-0.976	0.000	0.000	0.000	0.000
108	A	114	PHE	0	0.024	0.023	19.340	-0.818	-0.818	0.000	0.000	0.000	0.000
109	A	115	LYS	1	0.874	0.939	17.740	15.164	15.164	0.000	0.000	0.000	0.000
110	A	116	LEU	0	-0.068	-0.036	13.888	-1.061	-1.061	0.000	0.000	0.000	0.000
111	A	117	PHE	0	0.040	0.006	14.181	-1.347	-1.347	0.000	0.000	0.000	0.000
112	A	118	GLN	0	-0.094	-0.038	17.362	0.285	0.285	0.000	0.000	0.000	0.000
113	A	119	THR	0	-0.018	-0.018	20.189	0.831	0.831	0.000	0.000	0.000	0.000
114	A	120	MET	0	-0.031	-0.024	22.578	0.014	0.014	0.000	0.000	0.000	0.000
115	A	121	VAL	0	0.007	-0.001	24.809	0.026	0.026	0.000	0.000	0.000	0.000
116	A	122	LYS	1	0.871	0.954	26.495	12.238	12.238	0.000	0.000	0.000	0.000
117	A	123	GLN	0	0.026	0.015	29.791	-0.094	-0.094	0.000	0.000	0.000	0.000
118	A	124	VAL	0	-0.022	-0.010	32.470	0.242	0.242	0.000	0.000	0.000	0.000
119	A	125	ASP	-1	-0.769	-0.851	34.639	-8.111	-8.111	0.000	0.000	0.000	0.000
120	A	126	PHE	0	-0.021	-0.038	30.651	-0.028	-0.028	0.000	0.000	0.000	0.000
121	A	127	SER	0	0.015	0.000	36.798	0.137	0.137	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.920	-0.948	40.104	-7.652	-7.652	0.000	0.000	0.000	0.000
123	A	129	VAL	0	-0.001	-0.002	38.852	-0.129	-0.129	0.000	0.000	0.000	0.000
124	A	130	GLU	-1	-0.773	-0.877	38.714	-8.145	-8.145	0.000	0.000	0.000	0.000
125	A	131	ARG	1	0.928	0.979	39.099	7.978	7.978	0.000	0.000	0.000	0.000
126	A	132	ALA	0	0.008	-0.005	35.257	-0.206	-0.206	0.000	0.000	0.000	0.000
127	A	133	ARG	1	0.770	0.851	34.876	8.186	8.186	0.000	0.000	0.000	0.000
128	A	134	PHE	0	-0.011	-0.002	35.179	-0.218	-0.218	0.000	0.000	0.000	0.000
129	A	135	ILE	0	-0.031	-0.017	32.900	-0.158	-0.158	0.000	0.000	0.000	0.000
130	A	136	ILE	0	0.003	0.002	29.323	-0.302	-0.302	0.000	0.000	0.000	0.000
131	A	137	ASN	0	0.018	0.017	30.705	-0.583	-0.583	0.000	0.000	0.000	0.000
132	A	138	ASP	-1	-0.798	-0.878	32.155	-9.666	-9.666	0.000	0.000	0.000	0.000
133	A	139	TRP	0	-0.024	-0.015	23.098	-0.067	-0.067	0.000	0.000	0.000	0.000
134	A	140	VAL	0	0.022	0.012	27.120	-0.402	-0.402	0.000	0.000	0.000	0.000
135	A	141	GLU	-1	-0.825	-0.884	28.465	-9.682	-9.682	0.000	0.000	0.000	0.000
136	A	142	ARG	1	0.818	0.884	30.303	9.913	9.913	0.000	0.000	0.000	0.000
137	A	143	HIS	0	-0.092	-0.060	24.592	-0.221	-0.221	0.000	0.000	0.000	0.000
138	A	144	THR	0	-0.043	-0.031	25.142	-0.393	-0.393	0.000	0.000	0.000	0.000
139	A	145	LYS	1	0.778	0.880	27.082	11.488	11.488	0.000	0.000	0.000	0.000
140	A	146	GLY	0	0.026	0.018	30.093	0.283	0.283	0.000	0.000	0.000	0.000
141	A	147	MET	0	-0.073	-0.013	27.651	0.076	0.076	0.000	0.000	0.000	0.000
142	A	148	ILE	0	-0.046	-0.029	26.251	-0.017	-0.017	0.000	0.000	0.000	0.000
143	A	149	ASN	0	-0.009	-0.016	29.713	0.004	0.004	0.000	0.000	0.000	0.000
144	A	150	ASP	-1	-0.935	-0.973	32.912	-8.877	-8.877	0.000	0.000	0.000	0.000
145	A	151	LEU	0	-0.027	-0.008	26.833	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	152	LEU	0	-0.013	0.001	30.379	-0.050	-0.050	0.000	0.000	0.000	0.000
147	A	153	ALA	0	0.087	0.047	33.497	0.311	0.311	0.000	0.000	0.000	0.000
148	A	154	LYS	1	0.907	0.931	36.611	7.424	7.424	0.000	0.000	0.000	0.000
149	A	155	GLY	0	0.022	0.012	38.409	0.019	0.019	0.000	0.000	0.000	0.000
150	A	156	ALA	0	-0.022	0.006	33.138	-0.117	-0.117	0.000	0.000	0.000	0.000
151	A	157	VAL	0	-0.005	-0.010	32.245	-0.353	-0.353	0.000	0.000	0.000	0.000
152	A	158	ASP	-1	-0.875	-0.945	34.860	-8.432	-8.432	0.000	0.000	0.000	0.000
153	A	159	GLU	-1	-0.870	-0.945	36.691	-7.644	-7.644	0.000	0.000	0.000	0.000
154	A	160	LEU	0	-0.029	0.004	36.376	0.008	0.008	0.000	0.000	0.000	0.000
155	A	161	THR	0	-0.056	-0.019	31.459	-0.352	-0.352	0.000	0.000	0.000	0.000
156	A	162	ARG	1	0.816	0.875	30.792	9.003	9.003	0.000	0.000	0.000	0.000
157	A	163	LEU	0	-0.011	-0.010	23.384	-0.141	-0.141	0.000	0.000	0.000	0.000
158	A	164	VAL	0	0.004	0.013	26.739	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	165	LEU	0	-0.039	-0.008	19.969	-0.088	-0.088	0.000	0.000	0.000	0.000
160	A	166	VAL	0	0.028	-0.008	23.245	0.142	0.142	0.000	0.000	0.000	0.000
161	A	167	ASN	0	-0.016	-0.018	17.977	-0.175	-0.175	0.000	0.000	0.000	0.000
162	A	168	ALA	0	-0.006	0.016	21.122	0.619	0.619	0.000	0.000	0.000	0.000
163	A	169	LEU	0	0.007	0.013	17.217	-0.607	-0.607	0.000	0.000	0.000	0.000
164	A	170	TYR	0	0.048	0.025	20.759	0.606	0.606	0.000	0.000	0.000	0.000
165	A	171	PHE	0	-0.026	-0.020	20.311	-0.728	-0.728	0.000	0.000	0.000	0.000
166	A	172	SER	0	0.033	0.021	22.267	0.594	0.594	0.000	0.000	0.000	0.000
167	A	173	GLY	0	0.020	0.009	23.243	-0.257	-0.257	0.000	0.000	0.000	0.000
168	A	174	GLN	0	0.013	0.017	24.194	0.257	0.257	0.000	0.000	0.000	0.000
169	A	175	TRP	0	-0.016	-0.020	23.410	-0.634	-0.634	0.000	0.000	0.000	0.000
170	A	176	LYS	1	0.813	0.900	22.998	13.262	13.262	0.000	0.000	0.000	0.000
171	A	177	THR	0	-0.060	-0.043	26.423	0.204	0.204	0.000	0.000	0.000	0.000
172	A	178	PRO	0	0.002	0.010	29.788	-0.095	-0.095	0.000	0.000	0.000	0.000
173	A	179	PHE	0	-0.011	0.000	29.350	0.186	0.186	0.000	0.000	0.000	0.000
174	A	180	LEU	0	0.004	-0.001	33.897	0.069	0.069	0.000	0.000	0.000	0.000
175	A	181	GLU	-1	-0.888	-0.949	37.587	-8.083	-8.083	0.000	0.000	0.000	0.000
176	A	182	ALA	0	-0.035	-0.016	39.353	0.109	0.109	0.000	0.000	0.000	0.000
177	A	183	SER	0	-0.049	-0.025	38.354	0.120	0.120	0.000	0.000	0.000	0.000
178	A	184	THR	0	-0.045	-0.045	37.572	-0.175	-0.175	0.000	0.000	0.000	0.000
179	A	185	HIS	0	-0.069	-0.027	38.682	0.254	0.254	0.000	0.000	0.000	0.000
180	A	186	GLN	0	-0.015	-0.010	40.876	-0.265	-0.265	0.000	0.000	0.000	0.000
181	A	187	ARG	1	0.823	0.885	39.735	7.951	7.951	0.000	0.000	0.000	0.000
182	A	188	LEU	0	-0.027	0.008	42.701	-0.052	-0.052	0.000	0.000	0.000	0.000
183	A	189	PHE	0	0.055	0.034	40.372	-0.038	-0.038	0.000	0.000	0.000	0.000
184	A	190	HIS	0	-0.017	-0.014	43.022	-0.046	-0.046	0.000	0.000	0.000	0.000
185	A	191	LYS	0	-0.037	0.010	38.806	-0.030	-0.030	0.000	0.000	0.000	0.000
186	A	192	SER	0	0.009	-0.001	39.493	-0.110	-0.110	0.000	0.000	0.000	0.000
187	A	193	ASP	-1	-0.878	-0.933	41.630	-6.786	-6.786	0.000	0.000	0.000	0.000
188	A	194	GLY	0	0.058	0.035	44.011	0.157	0.157	0.000	0.000	0.000	0.000
189	A	195	SER	0	-0.052	-0.036	45.274	-0.035	-0.035	0.000	0.000	0.000	0.000
190	A	196	THR	0	-0.030	-0.020	46.384	0.058	0.058	0.000	0.000	0.000	0.000
191	A	197	VAL	0	0.009	0.012	41.716	0.014	0.014	0.000	0.000	0.000	0.000
192	A	198	SER	0	-0.045	-0.044	43.336	0.063	0.063	0.000	0.000	0.000	0.000
193	A	199	VAL	0	0.037	0.018	36.837	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	200	PRO	0	-0.009	0.014	37.358	0.095	0.095	0.000	0.000	0.000	0.000
195	A	201	MET	0	0.007	0.009	34.300	-0.347	-0.347	0.000	0.000	0.000	0.000
196	A	202	MET	0	-0.019	0.015	31.003	0.269	0.269	0.000	0.000	0.000	0.000
197	A	203	ALA	0	0.012	0.000	34.844	-0.157	-0.157	0.000	0.000	0.000	0.000
198	A	204	GLN	0	0.041	0.019	30.386	0.011	0.011	0.000	0.000	0.000	0.000
199	A	205	SER	0	-0.014	0.004	33.385	-0.134	-0.134	0.000	0.000	0.000	0.000
200	A	206	ASN	0	-0.006	-0.012	30.631	0.159	0.159	0.000	0.000	0.000	0.000
201	A	207	LYS	1	0.883	0.951	29.307	9.401	9.401	0.000	0.000	0.000	0.000
202	A	208	PHE	0	0.015	0.004	25.888	-0.307	-0.307	0.000	0.000	0.000	0.000
203	A	209	ASN	0	-0.050	-0.033	20.462	0.710	0.710	0.000	0.000	0.000	0.000
204	A	210	TYR	0	-0.067	-0.090	23.719	-0.097	-0.097	0.000	0.000	0.000	0.000
205	A	211	THR	0	-0.002	-0.015	21.130	-0.070	-0.070	0.000	0.000	0.000	0.000
206	A	212	GLU	-1	-0.877	-0.923	24.458	-10.386	-10.386	0.000	0.000	0.000	0.000
207	A	213	PHE	0	-0.024	-0.026	19.518	-0.807	-0.807	0.000	0.000	0.000	0.000
208	A	214	THR	0	0.024	0.028	24.667	0.294	0.294	0.000	0.000	0.000	0.000
209	A	215	THR	0	-0.008	-0.002	24.129	-0.536	-0.536	0.000	0.000	0.000	0.000
210	A	216	PRO	0	-0.008	-0.017	21.999	0.239	0.239	0.000	0.000	0.000	0.000
211	A	217	ASP	-1	-0.961	-0.971	24.763	-10.939	-10.939	0.000	0.000	0.000	0.000
212	A	218	GLY	0	-0.031	-0.012	27.756	0.406	0.406	0.000	0.000	0.000	0.000
213	A	219	LEU	0	-0.030	-0.012	28.896	0.257	0.257	0.000	0.000	0.000	0.000
214	A	220	GLU	-1	-0.876	-0.942	28.201	-10.171	-10.171	0.000	0.000	0.000	0.000
215	A	221	TYR	0	-0.021	-0.007	21.593	-0.157	-0.157	0.000	0.000	0.000	0.000
216	A	222	ASP	-1	-0.833	-0.867	25.864	-11.036	-11.036	0.000	0.000	0.000	0.000
217	A	223	VAL	0	0.030	-0.005	20.133	-0.298	-0.298	0.000	0.000	0.000	0.000
218	A	224	VAL	0	-0.022	-0.012	23.590	0.173	0.173	0.000	0.000	0.000	0.000
219	A	225	GLU	-1	-0.779	-0.840	17.896	-16.854	-16.854	0.000	0.000	0.000	0.000
220	A	226	LEU	0	-0.006	-0.003	21.813	0.554	0.554	0.000	0.000	0.000	0.000
221	A	227	PRO	0	-0.036	-0.025	20.881	-0.493	-0.493	0.000	0.000	0.000	0.000
222	A	228	TYR	0	0.042	0.011	19.903	0.390	0.390	0.000	0.000	0.000	0.000
223	A	229	GLN	0	-0.039	-0.031	22.567	0.210	0.210	0.000	0.000	0.000	0.000
224	A	230	GLY	0	-0.004	-0.008	21.234	-0.471	-0.471	0.000	0.000	0.000	0.000
225	A	231	ASP	-1	-0.933	-0.973	18.405	-15.890	-15.890	0.000	0.000	0.000	0.000
226	A	232	THR	0	-0.015	-0.025	14.418	-0.358	-0.358	0.000	0.000	0.000	0.000
227	A	233	LEU	0	-0.018	0.000	14.663	-1.367	-1.367	0.000	0.000	0.000	0.000
228	A	234	SER	0	-0.026	-0.032	16.918	0.648	0.648	0.000	0.000	0.000	0.000
229	A	235	MET	0	0.010	0.027	17.879	-0.575	-0.575	0.000	0.000	0.000	0.000
230	A	236	PHE	0	-0.008	-0.011	15.640	0.410	0.410	0.000	0.000	0.000	0.000
231	A	237	ILE	0	0.002	-0.003	20.130	-0.019	-0.019	0.000	0.000	0.000	0.000
232	A	238	ALA	0	0.008	0.001	21.907	-0.063	-0.063	0.000	0.000	0.000	0.000
233	A	239	ALA	0	0.041	0.011	23.974	0.105	0.105	0.000	0.000	0.000	0.000
234	A	240	PRO	0	0.001	0.001	27.448	-0.136	-0.136	0.000	0.000	0.000	0.000
235	A	241	PHE	0	-0.027	-0.001	29.528	0.234	0.234	0.000	0.000	0.000	0.000
236	A	242	GLU	-1	-0.898	-0.941	32.010	-8.214	-8.214	0.000	0.000	0.000	0.000
237	A	243	LYS	1	0.825	0.907	33.477	8.006	8.006	0.000	0.000	0.000	0.000
238	A	244	ASP	-1	-0.910	-0.959	34.547	-8.308	-8.308	0.000	0.000	0.000	0.000
239	A	245	VAL	0	-0.093	-0.039	30.443	-0.035	-0.035	0.000	0.000	0.000	0.000
240	A	246	HIS	0	0.011	0.008	30.102	-0.489	-0.489	0.000	0.000	0.000	0.000
241	A	247	LEU	0	0.047	0.015	25.953	-0.305	-0.305	0.000	0.000	0.000	0.000
242	A	248	SER	0	-0.036	-0.033	26.105	-0.558	-0.558	0.000	0.000	0.000	0.000
243	A	249	ALA	0	-0.007	0.000	25.388	-0.462	-0.462	0.000	0.000	0.000	0.000
244	A	250	LEU	0	0.013	0.006	23.013	-0.353	-0.353	0.000	0.000	0.000	0.000
245	A	251	THR	0	-0.015	-0.022	21.540	-0.698	-0.698	0.000	0.000	0.000	0.000
246	A	252	ASN	0	-0.006	-0.012	20.891	-0.860	-0.860	0.000	0.000	0.000	0.000
247	A	253	ILE	0	-0.050	-0.019	19.212	-0.307	-0.307	0.000	0.000	0.000	0.000
248	A	254	LEU	0	-0.039	-0.008	16.893	-0.638	-0.638	0.000	0.000	0.000	0.000
249	A	255	ASP	-1	-0.841	-0.919	12.139	-21.819	-21.819	0.000	0.000	0.000	0.000
250	A	256	ALA	0	-0.019	-0.034	8.733	0.474	0.474	0.000	0.000	0.000	0.000
251	A	257	GLU	-1	-0.836	-0.888	10.778	-26.068	-26.068	0.000	0.000	0.000	0.000
252	A	258	LEU	0	0.014	0.012	11.932	0.894	0.894	0.000	0.000	0.000	0.000
253	A	259	ILE	0	-0.021	-0.009	12.794	0.611	0.611	0.000	0.000	0.000	0.000
254	A	260	ARG	1	0.750	0.846	7.264	33.034	33.034	0.000	0.000	0.000	0.000
255	A	261	GLN	0	-0.040	-0.021	12.629	1.434	1.434	0.000	0.000	0.000	0.000
256	A	262	TRP	0	0.000	-0.003	16.065	0.683	0.683	0.000	0.000	0.000	0.000
257	A	263	LYS	1	0.837	0.889	14.587	18.405	18.405	0.000	0.000	0.000	0.000
258	A	264	GLY	0	-0.032	-0.019	15.905	0.442	0.442	0.000	0.000	0.000	0.000
259	A	265	ASN	0	-0.024	-0.020	16.851	1.109	1.109	0.000	0.000	0.000	0.000
260	A	266	MET	0	-0.117	-0.012	19.790	0.552	0.552	0.000	0.000	0.000	0.000
261	A	267	THR	0	0.006	0.008	21.666	0.159	0.159	0.000	0.000	0.000	0.000
262	A	268	ARG	1	0.911	0.958	24.742	11.685	11.685	0.000	0.000	0.000	0.000
263	A	269	LEU	0	0.026	0.013	26.457	0.470	0.470	0.000	0.000	0.000	0.000
264	A	270	PRO	0	-0.061	-0.045	29.743	-0.114	-0.114	0.000	0.000	0.000	0.000
265	A	271	ARG	1	0.936	0.990	28.855	10.417	10.417	0.000	0.000	0.000	0.000
266	A	272	LEU	0	0.014	-0.002	32.148	0.027	0.027	0.000	0.000	0.000	0.000
267	A	273	LEU	0	-0.006	0.014	28.217	-0.061	-0.061	0.000	0.000	0.000	0.000
268	A	274	ILE	0	-0.002	-0.014	31.781	0.277	0.277	0.000	0.000	0.000	0.000
269	A	275	LEU	0	0.022	0.010	27.786	-0.320	-0.320	0.000	0.000	0.000	0.000
270	A	276	PRO	0	0.046	0.027	30.673	0.284	0.284	0.000	0.000	0.000	0.000
271	A	277	LYS	1	0.861	0.908	31.772	8.215	8.215	0.000	0.000	0.000	0.000
272	A	278	PHE	0	-0.020	-0.026	27.143	0.218	0.218	0.000	0.000	0.000	0.000
273	A	279	SER	0	0.019	0.010	31.033	-0.176	-0.176	0.000	0.000	0.000	0.000
274	A	280	LEU	0	-0.015	0.003	27.496	0.266	0.266	0.000	0.000	0.000	0.000
275	A	281	GLU	-1	-0.864	-0.931	28.859	-10.405	-10.405	0.000	0.000	0.000	0.000
276	A	282	THR	0	-0.009	0.002	26.718	0.265	0.265	0.000	0.000	0.000	0.000
277	A	283	GLU	-1	-0.803	-0.879	27.718	-10.609	-10.609	0.000	0.000	0.000	0.000
278	A	284	VAL	0	-0.047	-0.026	24.254	0.284	0.284	0.000	0.000	0.000	0.000
279	A	285	ASP	-1	-0.771	-0.880	26.929	-11.803	-11.803	0.000	0.000	0.000	0.000
280	A	286	LEU	0	-0.016	-0.022	21.237	-0.503	-0.503	0.000	0.000	0.000	0.000
281	A	287	ARG	1	0.798	0.900	23.039	10.390	10.390	0.000	0.000	0.000	0.000
282	A	288	GLY	0	0.033	0.022	24.271	-0.215	-0.215	0.000	0.000	0.000	0.000
283	A	289	PRO	0	-0.034	-0.033	21.609	-0.227	-0.227	0.000	0.000	0.000	0.000
284	A	290	LEU	0	0.021	0.008	18.173	-0.680	-0.680	0.000	0.000	0.000	0.000
285	A	291	GLU	-1	-0.845	-0.921	20.164	-11.541	-11.541	0.000	0.000	0.000	0.000
286	A	292	LYS	1	0.896	0.952	22.184	11.842	11.842	0.000	0.000	0.000	0.000
287	A	293	LEU	0	-0.051	-0.013	16.134	-0.205	-0.205	0.000	0.000	0.000	0.000
288	A	294	GLY	0	0.026	0.017	16.917	-0.806	-0.806	0.000	0.000	0.000	0.000
289	A	295	MET	0	-0.083	-0.027	16.320	-0.424	-0.424	0.000	0.000	0.000	0.000
290	A	296	PRO	0	0.041	0.011	19.526	0.239	0.239	0.000	0.000	0.000	0.000
291	A	297	ASP	-1	-0.804	-0.866	22.290	-11.969	-11.969	0.000	0.000	0.000	0.000
292	A	298	MET	0	0.018	0.009	19.149	0.351	0.351	0.000	0.000	0.000	0.000
293	A	299	PHE	0	0.023	0.006	22.507	0.226	0.226	0.000	0.000	0.000	0.000
294	A	300	SER	0	-0.013	0.000	26.725	0.550	0.550	0.000	0.000	0.000	0.000
295	A	301	ALA	0	0.044	0.009	28.743	-0.183	-0.183	0.000	0.000	0.000	0.000
296	A	302	THR	0	-0.006	-0.012	31.010	0.064	0.064	0.000	0.000	0.000	0.000
297	A	303	LEU	0	-0.070	-0.034	26.549	0.028	0.028	0.000	0.000	0.000	0.000
298	A	304	ALA	0	-0.015	0.021	24.844	-0.419	-0.419	0.000	0.000	0.000	0.000
299	A	305	ASP	-1	-0.791	-0.880	22.881	-11.742	-11.742	0.000	0.000	0.000	0.000
300	A	306	PHE	0	0.013	-0.019	22.765	-0.799	-0.799	0.000	0.000	0.000	0.000
301	A	307	THR	0	0.015	-0.008	24.662	-0.036	-0.036	0.000	0.000	0.000	0.000
302	A	308	SER	0	-0.102	-0.063	20.253	0.024	0.024	0.000	0.000	0.000	0.000
303	A	309	LEU	0	-0.058	-0.020	22.756	-0.178	-0.178	0.000	0.000	0.000	0.000
304	A	310	SER	0	0.007	-0.040	24.861	0.346	0.346	0.000	0.000	0.000	0.000
305	A	311	ASP	-1	-0.925	-0.958	28.362	-10.085	-10.085	0.000	0.000	0.000	0.000
306	A	312	GLN	0	0.015	0.038	30.292	0.124	0.124	0.000	0.000	0.000	0.000
307	A	313	GLU	-1	-0.831	-0.906	32.215	-8.632	-8.632	0.000	0.000	0.000	0.000
308	A	314	GLN	0	-0.080	-0.032	28.707	-0.195	-0.195	0.000	0.000	0.000	0.000
309	A	315	LEU	0	0.016	0.008	27.465	0.026	0.026	0.000	0.000	0.000	0.000
310	A	316	SER	0	-0.033	-0.025	27.276	-0.087	-0.087	0.000	0.000	0.000	0.000
311	A	317	VAL	0	-0.005	0.007	24.109	0.068	0.068	0.000	0.000	0.000	0.000
312	A	318	ALA	0	0.054	0.026	27.540	-0.065	-0.065	0.000	0.000	0.000	0.000
313	A	319	GLN	0	-0.057	-0.048	27.931	0.391	0.391	0.000	0.000	0.000	0.000
314	A	320	ALA	0	0.003	0.005	23.856	-0.206	-0.206	0.000	0.000	0.000	0.000
315	A	321	LEU	0	0.006	0.015	25.888	0.132	0.132	0.000	0.000	0.000	0.000
316	A	322	GLN	0	-0.003	-0.023	19.253	-0.392	-0.392	0.000	0.000	0.000	0.000
317	A	323	LYS	1	0.882	0.963	24.668	10.355	10.355	0.000	0.000	0.000	0.000
318	A	324	VAL	0	-0.017	-0.015	22.466	-0.465	-0.465	0.000	0.000	0.000	0.000
319	A	325	ARG	1	0.848	0.909	25.455	10.295	10.295	0.000	0.000	0.000	0.000
320	A	326	ILE	0	-0.027	-0.015	23.246	-0.526	-0.526	0.000	0.000	0.000	0.000
321	A	327	GLU	-1	-0.838	-0.913	26.705	-9.592	-9.592	0.000	0.000	0.000	0.000
322	A	328	VAL	0	-0.012	0.010	26.546	-0.275	-0.275	0.000	0.000	0.000	0.000
323	A	329	ASN	0	0.068	0.023	29.079	0.362	0.362	0.000	0.000	0.000	0.000
324	A	330	GLU	-1	-0.677	-0.824	30.742	-9.036	-9.036	0.000	0.000	0.000	0.000
325	A	331	SER	0	-0.050	-0.029	31.580	-0.146	-0.146	0.000	0.000	0.000	0.000
326	A	332	GLY	0	0.048	0.001	27.454	-0.262	-0.262	0.000	0.000	0.000	0.000
327	A	333	THR	0	-0.061	-0.014	23.844	-0.077	-0.077	0.000	0.000	0.000	0.000
328	A	334	VAL	0	0.015	0.031	25.408	-0.328	-0.328	0.000	0.000	0.000	0.000
329	A	335	ALA	0	-0.010	-0.015	22.414	0.124	0.124	0.000	0.000	0.000	0.000
330	A	336	SER	0	-0.017	-0.029	23.224	-0.087	-0.087	0.000	0.000	0.000	0.000
331	A	337	SER	0	0.014	-0.002	19.749	0.222	0.222	0.000	0.000	0.000	0.000
332	A	338	SER	0	-0.021	-0.017	22.863	0.020	0.020	0.000	0.000	0.000	0.000
333	A	339	THR	0	-0.023	-0.014	19.747	0.399	0.399	0.000	0.000	0.000	0.000
334	A	340	ALA	0	0.038	0.012	22.845	-0.115	-0.115	0.000	0.000	0.000	0.000
335	A	341	PHE	0	-0.041	-0.022	20.500	0.014	0.014	0.000	0.000	0.000	0.000
336	A	342	VAL	0	0.031	0.011	25.832	0.308	0.308	0.000	0.000	0.000	0.000
337	A	343	ILE	0	-0.023	-0.005	29.505	-0.238	-0.238	0.000	0.000	0.000	0.000
338	A	344	SER	0	-0.065	-0.055	30.718	0.127	0.127	0.000	0.000	0.000	0.000
339	A	345	ALA	0	-0.011	-0.017	32.720	0.129	0.129	0.000	0.000	0.000	0.000
340	A	346	ARG	1	0.896	0.958	31.261	10.396	10.396	0.000	0.000	0.000	0.000
341	A	347	MET	0	-0.018	-0.020	35.011	0.209	0.209	0.000	0.000	0.000	0.000
342	A	348	ALA	0	-0.020	-0.007	35.504	-0.197	-0.197	0.000	0.000	0.000	0.000
343	A	349	PRO	0	0.030	0.025	33.404	0.230	0.230	0.000	0.000	0.000	0.000
344	A	350	THR	0	-0.043	-0.025	36.678	0.198	0.198	0.000	0.000	0.000	0.000
345	A	351	GLU	-1	-0.804	-0.900	33.649	-9.760	-9.760	0.000	0.000	0.000	0.000
346	A	352	MET	0	-0.029	-0.010	32.606	0.127	0.127	0.000	0.000	0.000	0.000
347	A	353	VAL	0	0.030	0.016	35.943	-0.067	-0.067	0.000	0.000	0.000	0.000
348	A	354	ILE	0	-0.029	-0.034	32.736	-0.097	-0.097	0.000	0.000	0.000	0.000
349	A	355	ASP	-1	-0.803	-0.878	35.951	-8.084	-8.084	0.000	0.000	0.000	0.000
350	A	356	ARG	1	0.949	0.942	33.298	8.889	8.889	0.000	0.000	0.000	0.000
351	A	357	SER	0	0.056	0.043	30.213	-0.141	-0.141	0.000	0.000	0.000	0.000
352	A	358	PHE	0	-0.077	-0.030	26.112	-0.085	-0.085	0.000	0.000	0.000	0.000
353	A	359	LEU	0	0.015	0.015	20.241	-0.101	-0.101	0.000	0.000	0.000	0.000
354	A	360	PHE	0	0.009	-0.001	22.034	-0.019	-0.019	0.000	0.000	0.000	0.000
355	A	361	VAL	0	0.002	-0.011	15.575	-0.475	-0.475	0.000	0.000	0.000	0.000
356	A	362	VAL	0	-0.019	0.008	17.609	-0.031	-0.031	0.000	0.000	0.000	0.000
357	A	363	ARG	1	0.894	0.928	9.847	24.800	24.800	0.000	0.000	0.000	0.000
358	A	364	HIS	0	0.025	0.026	11.065	-0.712	-0.712	0.000	0.000	0.000	0.000
359	A	365	ASN	0	-0.026	-0.033	10.610	-2.773	-2.773	0.000	0.000	0.000	0.000
360	A	366	PRO	0	-0.031	-0.006	9.889	-1.655	-1.655	0.000	0.000	0.000	0.000
361	A	367	THR	0	-0.022	-0.011	6.315	-3.490	-3.490	0.000	0.000	0.000	0.000
362	A	368	GLU	-1	-0.885	-0.932	5.844	-42.081	-42.081	0.000	0.000	0.000	0.000
363	A	369	THR	0	0.003	-0.002	8.196	0.823	0.823	0.000	0.000	0.000	0.000
364	A	370	ILE	0	0.013	0.014	9.645	2.227	2.227	0.000	0.000	0.000	0.000
365	A	371	LEU	0	-0.022	-0.009	12.936	-0.135	-0.135	0.000	0.000	0.000	0.000
366	A	372	PHE	0	0.034	0.000	15.473	0.575	0.575	0.000	0.000	0.000	0.000
367	A	373	MET	0	-0.040	-0.006	16.744	-0.971	-0.971	0.000	0.000	0.000	0.000
368	A	374	GLY	0	0.018	0.000	19.437	0.272	0.272	0.000	0.000	0.000	0.000
369	A	375	GLN	0	-0.034	-0.016	22.916	-0.473	-0.473	0.000	0.000	0.000	0.000
370	A	376	VAL	0	-0.004	-0.009	25.850	0.167	0.167	0.000	0.000	0.000	0.000
371	A	377	MET	0	-0.031	-0.014	29.245	-0.282	-0.282	0.000	0.000	0.000	0.000
372	A	378	GLU	-1	-0.823	-0.921	31.841	-8.384	-8.384	0.000	0.000	0.000	0.000
373	A	379	PRO	-1	-0.961	-0.970	35.249	-8.117	-8.117	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:HIS)