FMO DATABASE

FMODB ID: GV831

Calculation Name: 2GRE-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2GRE

Chain ID: A

ChEMBL ID:

UniProt ID: Q81HB5

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	327
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4997355.826601
FMO2-HF: Nuclear repulsion	4869996.516816
FMO2-HF: Total energy	-127359.309785
FMO2-MP2: Total energy	-127733.071382

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:3:HIS)

Summations of interaction energy for fragment #1(A:3: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.
-208.457	-204.747	12.339	-7.085	-8.964	-0.088

Interaction energy analysis for fragmet #1(A:3:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.743 / q_NPA : 0.850

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	5	THR	0	0.059	0.027	3.779	2.267	3.370	0.006	-0.232	-0.876	0.000
4	A	6	LYS	1	0.958	0.985	3.295	47.651	48.740	0.038	-0.369	-0.759	-0.001
5	A	7	GLU	-1	-0.835	-0.925	1.888	-81.993	-80.475	12.295	-6.484	-7.329	-0.087
6	A	8	THR	0	-0.048	-0.049	6.176	4.501	4.501	0.000	0.000	0.000	0.000
7	A	9	MET	0	-0.016	0.003	8.357	2.932	2.932	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.932	-0.967	7.705	-27.888	-27.888	0.000	0.000	0.000	0.000
9	A	11	LEU	0	0.010	0.019	9.907	2.422	2.422	0.000	0.000	0.000	0.000
10	A	12	ILE	0	0.004	0.000	11.659	2.157	2.157	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.919	0.967	13.341	21.281	21.281	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.906	-0.951	11.163	-21.952	-21.952	0.000	0.000	0.000	0.000
13	A	15	LEU	0	0.025	0.004	15.174	1.435	1.435	0.000	0.000	0.000	0.000
14	A	16	VAL	0	-0.017	-0.017	17.567	1.261	1.261	0.000	0.000	0.000	0.000
15	A	17	SER	0	-0.079	-0.052	17.832	0.997	0.997	0.000	0.000	0.000	0.000
16	A	18	ILE	0	-0.053	-0.012	18.620	0.744	0.744	0.000	0.000	0.000	0.000
17	A	19	PRO	0	0.002	-0.008	21.906	-0.112	-0.112	0.000	0.000	0.000	0.000
18	A	20	SER	0	-0.021	-0.008	24.558	-0.182	-0.182	0.000	0.000	0.000	0.000
19	A	21	PRO	0	0.073	0.056	26.639	-0.194	-0.194	0.000	0.000	0.000	0.000
20	A	22	SER	0	-0.013	-0.051	29.718	0.130	0.130	0.000	0.000	0.000	0.000
21	A	23	GLY	0	-0.032	-0.015	31.506	0.330	0.330	0.000	0.000	0.000	0.000
22	A	24	ASN	0	-0.093	-0.039	31.178	0.102	0.102	0.000	0.000	0.000	0.000
23	A	25	THR	0	0.051	0.016	26.916	-0.314	-0.314	0.000	0.000	0.000	0.000
24	A	26	ALA	0	0.026	0.016	26.288	-0.437	-0.437	0.000	0.000	0.000	0.000
25	A	27	LYS	1	1.011	0.995	23.810	11.776	11.776	0.000	0.000	0.000	0.000
26	A	28	ILE	0	0.023	0.018	20.016	-0.355	-0.355	0.000	0.000	0.000	0.000
27	A	29	ILE	0	0.004	0.016	21.388	-0.628	-0.628	0.000	0.000	0.000	0.000
28	A	30	ASN	0	0.027	0.010	22.566	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	31	PHE	0	-0.020	0.009	14.596	0.012	0.012	0.000	0.000	0.000	0.000
30	A	32	ILE	0	0.032	0.010	17.770	-0.670	-0.670	0.000	0.000	0.000	0.000
31	A	33	GLU	-1	-0.808	-0.875	18.463	-12.177	-12.177	0.000	0.000	0.000	0.000
32	A	34	ASN	0	-0.047	-0.033	18.743	0.139	0.139	0.000	0.000	0.000	0.000
33	A	35	TYR	0	-0.038	0.003	10.027	-1.210	-1.210	0.000	0.000	0.000	0.000
34	A	36	VAL	0	-0.014	-0.025	14.599	-0.989	-0.989	0.000	0.000	0.000	0.000
35	A	37	SER	0	-0.045	-0.023	16.956	0.423	0.423	0.000	0.000	0.000	0.000
36	A	38	GLU	-1	-0.953	-0.971	16.217	-13.702	-13.702	0.000	0.000	0.000	0.000
37	A	39	TRP	0	-0.102	-0.041	12.145	-0.888	-0.888	0.000	0.000	0.000	0.000
38	A	40	ASN	0	-0.021	-0.026	17.410	0.870	0.870	0.000	0.000	0.000	0.000
39	A	41	VAL	0	-0.027	-0.004	17.871	0.464	0.464	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.842	-0.905	20.522	-10.797	-10.797	0.000	0.000	0.000	0.000
41	A	43	THR	0	0.031	0.009	22.151	-0.417	-0.417	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.842	0.904	24.450	11.019	11.019	0.000	0.000	0.000	0.000
43	A	45	ARG	1	0.810	0.870	26.233	10.987	10.987	0.000	0.000	0.000	0.000
44	A	46	ASN	0	0.013	0.004	29.064	0.590	0.590	0.000	0.000	0.000	0.000
45	A	47	ASN	0	0.000	-0.015	31.595	0.064	0.064	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.890	0.955	32.285	9.115	9.115	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.013	0.019	30.544	-0.056	-0.056	0.000	0.000	0.000	0.000
48	A	50	ALA	0	0.010	0.013	27.592	-0.331	-0.331	0.000	0.000	0.000	0.000
49	A	51	LEU	0	0.008	0.003	22.151	0.314	0.314	0.000	0.000	0.000	0.000
50	A	52	ILE	0	-0.024	-0.012	25.061	-0.114	-0.114	0.000	0.000	0.000	0.000
51	A	53	LEU	0	0.023	0.024	18.692	0.120	0.120	0.000	0.000	0.000	0.000
52	A	54	THR	0	-0.020	-0.009	22.697	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	55	VAL	0	0.024	0.024	18.390	-0.158	-0.158	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.949	0.977	21.781	10.698	10.698	0.000	0.000	0.000	0.000
55	A	57	GLY	0	0.040	0.022	23.346	-0.553	-0.553	0.000	0.000	0.000	0.000
56	A	58	LYS	1	0.870	0.926	25.307	11.419	11.419	0.000	0.000	0.000	0.000
57	A	59	ASN	0	-0.057	-0.021	27.863	0.574	0.574	0.000	0.000	0.000	0.000
58	A	60	ASP	-1	-0.800	-0.899	29.225	-10.633	-10.633	0.000	0.000	0.000	0.000
59	A	61	ALA	0	-0.004	0.003	31.079	0.171	0.171	0.000	0.000	0.000	0.000
60	A	62	GLN	0	0.003	0.010	32.258	0.110	0.110	0.000	0.000	0.000	0.000
61	A	63	HIS	0	0.021	0.019	28.912	-0.513	-0.513	0.000	0.000	0.000	0.000
62	A	64	ARG	1	0.783	0.884	24.036	12.979	12.979	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.032	-0.004	25.937	-0.150	-0.150	0.000	0.000	0.000	0.000
64	A	66	LEU	0	0.010	0.003	19.927	-0.110	-0.110	0.000	0.000	0.000	0.000
65	A	67	THR	0	-0.053	-0.038	23.388	0.217	0.217	0.000	0.000	0.000	0.000
66	A	68	ALA	0	0.052	0.029	20.423	-0.405	-0.405	0.000	0.000	0.000	0.000
67	A	69	HIS	1	0.744	0.870	22.454	12.850	12.850	0.000	0.000	0.000	0.000
68	A	70	VAL	0	-0.001	-0.017	21.033	-0.515	-0.515	0.000	0.000	0.000	0.000
69	A	71	ASP	-1	-0.812	-0.870	23.489	-11.404	-11.404	0.000	0.000	0.000	0.000
70	A	72	THR	0	-0.012	-0.009	24.935	-0.274	-0.274	0.000	0.000	0.000	0.000
71	A	73	LEU	0	0.026	0.018	27.607	0.491	0.491	0.000	0.000	0.000	0.000
72	A	74	GLY	0	0.003	-0.008	29.832	-0.357	-0.357	0.000	0.000	0.000	0.000
73	A	75	ALA	0	-0.047	-0.030	32.478	0.274	0.274	0.000	0.000	0.000	0.000
74	A	76	MET	0	0.012	0.027	35.526	-0.136	-0.136	0.000	0.000	0.000	0.000
75	A	77	VAL	0	0.015	0.008	38.313	0.149	0.149	0.000	0.000	0.000	0.000
76	A	78	LYS	1	0.888	0.943	41.141	7.364	7.364	0.000	0.000	0.000	0.000
77	A	79	GLU	-1	-0.923	-0.978	44.381	-6.405	-6.405	0.000	0.000	0.000	0.000
78	A	80	ILE	0	0.004	0.025	44.802	-0.170	-0.170	0.000	0.000	0.000	0.000
79	A	81	LYS	1	0.806	0.900	46.484	7.093	7.093	0.000	0.000	0.000	0.000
80	A	82	PRO	0	-0.004	-0.026	49.285	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.839	-0.917	48.422	-6.685	-6.685	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.039	0.038	47.374	-0.030	-0.030	0.000	0.000	0.000	0.000
83	A	85	ARG	1	0.833	0.906	43.980	7.029	7.029	0.000	0.000	0.000	0.000
84	A	86	LEU	0	0.005	0.010	39.803	0.139	0.139	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.005	-0.004	43.083	-0.136	-0.136	0.000	0.000	0.000	0.000
86	A	88	LEU	0	0.033	0.008	37.764	-0.036	-0.036	0.000	0.000	0.000	0.000
87	A	89	SER	0	-0.060	-0.032	40.832	0.213	0.213	0.000	0.000	0.000	0.000
88	A	90	MET	0	-0.030	-0.009	36.400	-0.131	-0.131	0.000	0.000	0.000	0.000
89	A	91	ILE	0	-0.017	0.010	33.231	0.168	0.168	0.000	0.000	0.000	0.000
90	A	92	GLY	0	0.093	0.046	32.457	-0.279	-0.279	0.000	0.000	0.000	0.000
91	A	93	GLY	0	-0.017	-0.009	32.689	0.324	0.324	0.000	0.000	0.000	0.000
92	A	94	PHE	0	0.045	0.022	31.672	-0.226	-0.226	0.000	0.000	0.000	0.000
93	A	95	ARG	1	0.953	0.968	33.521	8.991	8.991	0.000	0.000	0.000	0.000
94	A	96	TRP	0	0.057	0.020	34.937	-0.216	-0.216	0.000	0.000	0.000	0.000
95	A	97	ASN	0	0.033	-0.004	36.338	-0.090	-0.090	0.000	0.000	0.000	0.000
96	A	98	SER	0	-0.053	-0.027	31.015	-0.132	-0.132	0.000	0.000	0.000	0.000
97	A	99	VAL	0	0.015	0.008	31.469	-0.293	-0.293	0.000	0.000	0.000	0.000
98	A	100	GLU	-1	-0.962	-0.979	33.320	-8.163	-8.163	0.000	0.000	0.000	0.000
99	A	101	GLY	0	-0.040	-0.018	34.402	-0.168	-0.168	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.826	-0.889	28.591	-11.253	-11.253	0.000	0.000	0.000	0.000
101	A	103	TYR	0	-0.063	-0.023	29.852	0.268	0.268	0.000	0.000	0.000	0.000
102	A	104	CYS	0	-0.012	-0.011	30.743	-0.166	-0.166	0.000	0.000	0.000	0.000
103	A	105	GLU	-1	-0.824	-0.907	27.850	-10.812	-10.812	0.000	0.000	0.000	0.000
104	A	106	ILE	0	-0.033	-0.030	31.901	0.058	0.058	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.902	-0.938	31.000	-9.990	-9.990	0.000	0.000	0.000	0.000
106	A	108	THR	0	-0.018	-0.013	34.041	0.171	0.171	0.000	0.000	0.000	0.000
107	A	109	SER	0	0.005	-0.009	36.188	-0.120	-0.120	0.000	0.000	0.000	0.000
108	A	110	SER	0	-0.096	-0.044	37.432	-0.076	-0.076	0.000	0.000	0.000	0.000
109	A	111	GLY	0	0.027	0.021	33.387	-0.047	-0.047	0.000	0.000	0.000	0.000
110	A	112	LYS	1	0.818	0.925	32.726	8.214	8.214	0.000	0.000	0.000	0.000
111	A	113	THR	0	0.024	0.014	30.245	0.151	0.151	0.000	0.000	0.000	0.000
112	A	114	TYR	0	-0.050	-0.045	33.161	0.181	0.181	0.000	0.000	0.000	0.000
113	A	115	THR	0	0.006	-0.009	31.555	-0.196	-0.196	0.000	0.000	0.000	0.000
114	A	116	GLY	0	0.054	0.019	34.247	0.377	0.377	0.000	0.000	0.000	0.000
115	A	117	THR	0	-0.069	-0.024	34.657	-0.309	-0.309	0.000	0.000	0.000	0.000
116	A	118	ILE	0	0.013	0.010	33.837	0.346	0.346	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.054	-0.026	37.271	-0.043	-0.043	0.000	0.000	0.000	0.000
118	A	120	MET	0	-0.049	-0.032	39.407	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	121	HIS	-1	-0.880	-0.935	41.975	-7.051	-7.051	0.000	0.000	0.000	0.000
120	A	141	ILE	1	0.777	0.901	38.983	7.590	7.590	0.000	0.000	0.000	0.000
121	A	142	GLU	-1	-0.766	-0.872	41.846	-7.174	-7.174	0.000	0.000	0.000	0.000
122	A	143	VAL	0	0.047	0.026	37.647	-0.199	-0.199	0.000	0.000	0.000	0.000
123	A	144	ARG	1	0.902	0.957	37.805	8.490	8.490	0.000	0.000	0.000	0.000
124	A	145	ILE	0	0.065	0.026	38.745	-0.234	-0.234	0.000	0.000	0.000	0.000
125	A	146	ASP	-1	-0.935	-0.948	35.797	-8.635	-8.635	0.000	0.000	0.000	0.000
126	A	147	GLU	-1	-0.891	-0.956	38.820	-7.995	-7.995	0.000	0.000	0.000	0.000
127	A	148	ARG	1	0.844	0.923	41.256	6.978	6.978	0.000	0.000	0.000	0.000
128	A	149	VAL	0	0.007	0.014	43.943	0.144	0.144	0.000	0.000	0.000	0.000
129	A	150	PHE	0	-0.073	-0.049	46.624	-0.087	-0.087	0.000	0.000	0.000	0.000
130	A	151	SER	0	-0.021	-0.027	49.542	0.105	0.105	0.000	0.000	0.000	0.000
131	A	152	ALA	0	0.002	-0.017	48.965	-0.113	-0.113	0.000	0.000	0.000	0.000
132	A	153	ASP	-1	-0.866	-0.921	48.864	-6.173	-6.173	0.000	0.000	0.000	0.000
133	A	154	GLU	-1	-0.797	-0.880	47.979	-6.428	-6.428	0.000	0.000	0.000	0.000
134	A	155	VAL	0	-0.022	-0.013	43.439	-0.144	-0.144	0.000	0.000	0.000	0.000
135	A	156	ARG	1	0.903	0.945	44.273	6.336	6.336	0.000	0.000	0.000	0.000
136	A	157	GLU	-1	-0.993	-0.984	45.666	-6.404	-6.404	0.000	0.000	0.000	0.000
137	A	158	LEU	0	-0.064	-0.019	41.106	-0.071	-0.071	0.000	0.000	0.000	0.000
138	A	159	GLY	0	-0.031	-0.009	40.964	-0.222	-0.222	0.000	0.000	0.000	0.000
139	A	160	ILE	0	-0.048	-0.008	39.338	-0.087	-0.087	0.000	0.000	0.000	0.000
140	A	161	GLU	-1	-0.840	-0.927	41.790	-6.583	-6.583	0.000	0.000	0.000	0.000
141	A	162	VAL	0	-0.077	-0.052	42.247	-0.200	-0.200	0.000	0.000	0.000	0.000
142	A	163	GLY	0	-0.031	-0.022	41.491	0.089	0.089	0.000	0.000	0.000	0.000
143	A	164	ASP	-1	-0.754	-0.872	38.003	-8.222	-8.222	0.000	0.000	0.000	0.000
144	A	165	PHE	0	-0.002	-0.010	33.362	-0.029	-0.029	0.000	0.000	0.000	0.000
145	A	166	VAL	0	-0.018	-0.012	33.936	0.004	0.004	0.000	0.000	0.000	0.000
146	A	167	SER	0	-0.015	-0.004	28.583	-0.111	-0.111	0.000	0.000	0.000	0.000
147	A	168	PHE	0	0.006	0.003	28.878	0.168	0.168	0.000	0.000	0.000	0.000
148	A	169	ASP	-1	-0.803	-0.909	26.839	-11.635	-11.635	0.000	0.000	0.000	0.000
149	A	170	PRO	0	0.003	0.000	21.801	-0.081	-0.081	0.000	0.000	0.000	0.000
150	A	171	ARG	1	0.931	0.956	22.744	11.595	11.595	0.000	0.000	0.000	0.000
151	A	172	VAL	0	0.000	0.028	16.873	-0.285	-0.285	0.000	0.000	0.000	0.000
152	A	173	GLN	0	-0.045	-0.039	17.122	-0.068	-0.068	0.000	0.000	0.000	0.000
153	A	174	ILE	0	0.044	0.026	10.394	0.250	0.250	0.000	0.000	0.000	0.000
154	A	175	THR	0	-0.057	-0.042	13.325	0.733	0.733	0.000	0.000	0.000	0.000
155	A	176	GLU	-1	-0.900	-0.954	11.360	-22.091	-22.091	0.000	0.000	0.000	0.000
156	A	177	SER	0	-0.035	-0.004	11.226	-1.207	-1.207	0.000	0.000	0.000	0.000
157	A	178	GLY	0	0.094	0.057	9.659	0.260	0.260	0.000	0.000	0.000	0.000
158	A	179	TYR	0	-0.105	-0.067	10.433	-0.302	-0.302	0.000	0.000	0.000	0.000
159	A	180	ILE	0	-0.007	0.002	12.754	-0.665	-0.665	0.000	0.000	0.000	0.000
160	A	181	LYS	1	0.954	0.971	14.480	15.882	15.882	0.000	0.000	0.000	0.000
161	A	182	SER	0	-0.040	-0.045	18.305	-0.390	-0.390	0.000	0.000	0.000	0.000
162	A	183	ARG	1	0.717	0.840	21.002	11.763	11.763	0.000	0.000	0.000	0.000
163	A	184	HIS	0	0.055	0.036	22.355	0.213	0.213	0.000	0.000	0.000	0.000
164	A	185	LEU	0	-0.071	-0.028	17.165	-0.321	-0.321	0.000	0.000	0.000	0.000
165	A	186	ASP	-1	-0.817	-0.937	20.069	-13.072	-13.072	0.000	0.000	0.000	0.000
166	A	187	ASP	-1	-0.658	-0.815	21.255	-15.019	-15.019	0.000	0.000	0.000	0.000
167	A	188	LYS	1	0.823	0.908	19.149	13.677	13.677	0.000	0.000	0.000	0.000
168	A	189	VAL	0	-0.041	-0.020	14.478	-1.258	-1.258	0.000	0.000	0.000	0.000
169	A	190	SER	0	0.009	-0.022	15.625	-1.815	-1.815	0.000	0.000	0.000	0.000
170	A	191	VAL	0	0.005	0.008	17.098	-0.540	-0.540	0.000	0.000	0.000	0.000
171	A	192	ALA	0	-0.001	0.005	12.529	-0.457	-0.457	0.000	0.000	0.000	0.000
172	A	193	ILE	0	-0.021	-0.007	12.510	-1.687	-1.687	0.000	0.000	0.000	0.000
173	A	194	LEU	0	-0.002	0.002	13.470	-0.644	-0.644	0.000	0.000	0.000	0.000
174	A	195	LEU	0	0.015	0.007	13.340	0.024	0.024	0.000	0.000	0.000	0.000
175	A	196	LYS	1	0.903	0.957	6.856	34.351	34.351	0.000	0.000	0.000	0.000
176	A	197	LEU	0	-0.017	0.003	10.342	-0.963	-0.963	0.000	0.000	0.000	0.000
177	A	198	ILE	0	-0.004	-0.003	12.760	0.252	0.252	0.000	0.000	0.000	0.000
178	A	199	LYS	1	0.790	0.893	9.204	25.777	25.777	0.000	0.000	0.000	0.000
179	A	200	ARG	1	0.834	0.896	9.178	26.791	26.791	0.000	0.000	0.000	0.000
180	A	201	LEU	0	-0.018	-0.016	10.479	0.757	0.757	0.000	0.000	0.000	0.000
181	A	202	GLN	0	0.037	0.035	13.655	1.237	1.237	0.000	0.000	0.000	0.000
182	A	203	ASP	-1	-0.835	-0.899	8.990	-25.827	-25.827	0.000	0.000	0.000	0.000
183	A	204	GLU	-1	-0.882	-0.927	9.580	-27.199	-27.199	0.000	0.000	0.000	0.000
184	A	205	ASN	0	-0.100	-0.047	12.852	2.025	2.025	0.000	0.000	0.000	0.000
185	A	206	VAL	0	-0.002	0.009	14.613	0.893	0.893	0.000	0.000	0.000	0.000
186	A	207	THR	0	-0.050	-0.025	17.416	0.613	0.613	0.000	0.000	0.000	0.000
187	A	208	LEU	0	0.041	0.026	19.902	-0.116	-0.116	0.000	0.000	0.000	0.000
188	A	209	PRO	0	-0.004	0.005	22.044	0.622	0.622	0.000	0.000	0.000	0.000
189	A	210	TYR	0	0.017	0.007	24.896	0.563	0.563	0.000	0.000	0.000	0.000
190	A	211	THR	0	-0.049	-0.047	24.751	-0.721	-0.721	0.000	0.000	0.000	0.000
191	A	212	THR	0	-0.020	-0.003	21.850	0.238	0.238	0.000	0.000	0.000	0.000
192	A	213	HIS	1	0.774	0.864	23.295	11.192	11.192	0.000	0.000	0.000	0.000
193	A	214	PHE	0	0.054	0.013	18.952	-0.193	-0.193	0.000	0.000	0.000	0.000
194	A	215	LEU	0	-0.005	0.004	22.280	0.144	0.144	0.000	0.000	0.000	0.000
195	A	216	ILE	0	0.019	0.018	19.619	-0.336	-0.336	0.000	0.000	0.000	0.000
196	A	217	SER	0	-0.009	-0.033	23.389	0.246	0.246	0.000	0.000	0.000	0.000
197	A	218	ASN	0	-0.026	-0.044	25.923	-0.282	-0.282	0.000	0.000	0.000	0.000
198	A	219	ASN	0	-0.093	-0.062	28.099	0.199	0.199	0.000	0.000	0.000	0.000
199	A	220	GLU	-1	-0.798	-0.888	28.352	-10.721	-10.721	0.000	0.000	0.000	0.000
200	A	221	GLU	-1	-0.792	-0.840	27.870	-11.485	-11.485	0.000	0.000	0.000	0.000
201	A	222	ILE	0	0.020	0.014	29.996	0.330	0.330	0.000	0.000	0.000	0.000
202	A	223	GLY	0	-0.039	-0.009	33.779	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	224	TYR	0	-0.070	-0.041	36.134	0.306	0.306	0.000	0.000	0.000	0.000
204	A	225	GLY	0	0.040	0.020	35.653	-0.288	-0.288	0.000	0.000	0.000	0.000
205	A	226	GLY	0	-0.010	0.003	32.448	0.149	0.149	0.000	0.000	0.000	0.000
206	A	227	ASN	0	-0.008	-0.011	32.838	-0.127	-0.127	0.000	0.000	0.000	0.000
207	A	228	SER	0	-0.005	0.005	30.876	-0.069	-0.069	0.000	0.000	0.000	0.000
208	A	229	ASN	0	-0.021	-0.040	31.974	0.398	0.398	0.000	0.000	0.000	0.000
209	A	230	ILE	0	0.002	0.013	29.987	-0.303	-0.303	0.000	0.000	0.000	0.000
210	A	231	PRO	0	-0.005	-0.004	30.874	0.255	0.255	0.000	0.000	0.000	0.000
211	A	232	GLU	-1	-0.877	-0.923	33.712	-8.379	-8.379	0.000	0.000	0.000	0.000
212	A	233	GLU	-1	-0.917	-0.954	32.978	-9.131	-9.131	0.000	0.000	0.000	0.000
213	A	234	THR	0	-0.086	-0.053	29.902	-0.428	-0.428	0.000	0.000	0.000	0.000
214	A	235	VAL	0	0.031	0.020	31.684	0.195	0.195	0.000	0.000	0.000	0.000
215	A	236	GLU	-1	-0.789	-0.883	27.830	-11.439	-11.439	0.000	0.000	0.000	0.000
216	A	237	TYR	0	0.026	0.010	28.079	-0.359	-0.359	0.000	0.000	0.000	0.000
217	A	238	LEU	0	-0.054	-0.027	21.581	0.165	0.165	0.000	0.000	0.000	0.000
218	A	239	ALA	0	0.042	0.020	24.661	-0.303	-0.303	0.000	0.000	0.000	0.000
219	A	240	VAL	0	-0.065	-0.051	18.393	-0.232	-0.232	0.000	0.000	0.000	0.000
220	A	241	ASP	-1	-0.784	-0.895	21.769	-13.229	-13.229	0.000	0.000	0.000	0.000
221	A	242	MET	0	-0.127	-0.053	19.237	-0.722	-0.722	0.000	0.000	0.000	0.000
222	A	243	GLY	0	0.037	0.018	22.962	0.489	0.489	0.000	0.000	0.000	0.000
223	A	244	ALA	0	-0.016	0.011	25.333	-0.217	-0.217	0.000	0.000	0.000	0.000
224	A	245	LEU	0	0.005	-0.012	25.774	0.292	0.292	0.000	0.000	0.000	0.000
225	A	246	GLY	0	-0.010	-0.021	29.266	0.225	0.225	0.000	0.000	0.000	0.000
226	A	247	ASP	-1	-0.913	-0.954	32.568	-9.482	-9.482	0.000	0.000	0.000	0.000
227	A	248	GLY	0	0.009	0.009	30.069	-0.022	-0.022	0.000	0.000	0.000	0.000
228	A	249	GLN	0	-0.103	-0.060	28.559	-0.293	-0.293	0.000	0.000	0.000	0.000
229	A	250	ALA	0	0.066	0.042	23.978	-0.329	-0.329	0.000	0.000	0.000	0.000
230	A	251	SER	0	-0.053	-0.040	24.455	0.499	0.499	0.000	0.000	0.000	0.000
231	A	252	ASP	-1	-0.808	-0.881	19.221	-15.877	-15.877	0.000	0.000	0.000	0.000
232	A	253	GLU	-1	-0.742	-0.814	17.040	-16.227	-16.227	0.000	0.000	0.000	0.000
233	A	254	TYR	0	-0.083	-0.038	14.864	-1.556	-1.556	0.000	0.000	0.000	0.000
234	A	255	THR	0	-0.005	-0.014	14.733	-1.099	-1.099	0.000	0.000	0.000	0.000
235	A	256	VAL	0	0.005	0.026	16.513	-0.127	-0.127	0.000	0.000	0.000	0.000
236	A	257	SER	0	-0.029	-0.026	17.964	0.914	0.914	0.000	0.000	0.000	0.000
237	A	258	ILE	0	0.004	-0.007	21.480	-0.134	-0.134	0.000	0.000	0.000	0.000
238	A	259	CYS	0	0.006	0.024	24.042	0.659	0.659	0.000	0.000	0.000	0.000
239	A	260	ALA	0	-0.051	-0.054	27.253	0.208	0.208	0.000	0.000	0.000	0.000
240	A	261	LYS	1	0.840	0.907	30.585	9.292	9.292	0.000	0.000	0.000	0.000
241	A	262	ASP	-1	-0.629	-0.755	31.057	-10.110	-10.110	0.000	0.000	0.000	0.000
242	A	263	SER	0	-0.064	-0.046	32.813	0.344	0.344	0.000	0.000	0.000	0.000
243	A	264	SER	0	-0.070	-0.044	35.057	0.284	0.284	0.000	0.000	0.000	0.000
244	A	265	GLY	0	0.002	0.000	36.033	0.248	0.248	0.000	0.000	0.000	0.000
245	A	266	PRO	0	-0.041	-0.039	34.452	-0.296	-0.296	0.000	0.000	0.000	0.000
246	A	267	TYR	0	0.025	0.028	30.426	0.019	0.019	0.000	0.000	0.000	0.000
247	A	268	HIS	0	0.028	0.016	32.019	0.019	0.019	0.000	0.000	0.000	0.000
248	A	269	TYR	0	0.007	-0.008	31.680	-0.325	-0.325	0.000	0.000	0.000	0.000
249	A	270	ALA	0	0.002	-0.006	32.177	-0.164	-0.164	0.000	0.000	0.000	0.000
250	A	271	LEU	0	0.053	0.038	27.451	-0.222	-0.222	0.000	0.000	0.000	0.000
251	A	272	ARG	1	0.981	1.001	27.631	9.981	9.981	0.000	0.000	0.000	0.000
252	A	273	LYS	1	0.883	0.940	27.247	9.069	9.069	0.000	0.000	0.000	0.000
253	A	274	HIS	0	0.036	0.023	25.980	-0.125	-0.125	0.000	0.000	0.000	0.000
254	A	275	LEU	0	0.045	0.020	22.351	-0.437	-0.437	0.000	0.000	0.000	0.000
255	A	276	VAL	0	-0.016	-0.005	22.710	-0.548	-0.548	0.000	0.000	0.000	0.000
256	A	277	GLU	-1	-0.821	-0.899	23.823	-11.738	-11.738	0.000	0.000	0.000	0.000
257	A	278	LEU	0	-0.029	0.014	20.969	-0.341	-0.341	0.000	0.000	0.000	0.000
258	A	279	ALA	0	0.036	0.022	19.207	-0.707	-0.707	0.000	0.000	0.000	0.000
259	A	280	LYS	1	0.823	0.891	19.362	11.057	11.057	0.000	0.000	0.000	0.000
260	A	281	THR	0	-0.064	-0.038	20.998	-0.095	-0.095	0.000	0.000	0.000	0.000
261	A	282	ASN	0	-0.103	-0.067	16.276	-0.579	-0.579	0.000	0.000	0.000	0.000
262	A	283	HIS	0	-0.055	-0.019	15.931	-1.160	-1.160	0.000	0.000	0.000	0.000
263	A	284	ILE	0	-0.023	0.009	14.734	-1.071	-1.071	0.000	0.000	0.000	0.000
264	A	285	GLU	-1	-0.931	-0.972	15.831	-15.203	-15.203	0.000	0.000	0.000	0.000
265	A	286	TYR	0	0.003	-0.011	17.455	-0.365	-0.365	0.000	0.000	0.000	0.000
266	A	287	LYS	1	0.839	0.918	20.245	14.541	14.541	0.000	0.000	0.000	0.000
267	A	288	VAL	0	-0.030	-0.021	23.172	-0.063	-0.063	0.000	0.000	0.000	0.000
268	A	289	ASP	-1	-0.794	-0.858	24.381	-12.396	-12.396	0.000	0.000	0.000	0.000
269	A	290	ILE	0	-0.055	-0.044	27.726	0.241	0.241	0.000	0.000	0.000	0.000
270	A	291	TYR	0	0.049	0.009	23.999	0.088	0.088	0.000	0.000	0.000	0.000
271	A	292	PRO	0	-0.078	-0.039	30.525	0.302	0.302	0.000	0.000	0.000	0.000
272	A	293	TYR	0	-0.009	0.025	30.384	0.323	0.323	0.000	0.000	0.000	0.000
273	A	294	TYR	0	0.079	0.019	31.003	-0.021	-0.021	0.000	0.000	0.000	0.000
274	A	295	GLY	0	0.011	0.008	32.925	0.291	0.291	0.000	0.000	0.000	0.000
275	A	296	SER	0	-0.029	-0.039	36.378	-0.051	-0.051	0.000	0.000	0.000	0.000
276	A	297	ASP	-1	-0.880	-0.932	38.559	-8.205	-8.205	0.000	0.000	0.000	0.000
277	A	298	ALA	0	0.067	0.034	34.598	-0.045	-0.045	0.000	0.000	0.000	0.000
278	A	299	SER	0	0.001	-0.010	32.643	-0.210	-0.210	0.000	0.000	0.000	0.000
279	A	300	ALA	0	-0.009	0.002	34.393	-0.096	-0.096	0.000	0.000	0.000	0.000
280	A	301	ALA	0	-0.032	-0.032	37.034	-0.056	-0.056	0.000	0.000	0.000	0.000
281	A	302	ILE	0	-0.004	0.001	30.812	0.099	0.099	0.000	0.000	0.000	0.000
282	A	303	ARG	1	0.823	0.907	33.010	9.516	9.516	0.000	0.000	0.000	0.000
283	A	304	ALA	0	-0.031	-0.019	34.900	0.131	0.131	0.000	0.000	0.000	0.000
284	A	305	GLY	0	-0.029	-0.018	38.276	0.071	0.071	0.000	0.000	0.000	0.000
285	A	306	PHE	0	-0.038	-0.011	35.987	0.150	0.150	0.000	0.000	0.000	0.000
286	A	307	ASP	-1	-0.937	-0.967	37.416	-8.333	-8.333	0.000	0.000	0.000	0.000
287	A	308	VAL	0	0.017	0.016	32.323	-0.157	-0.157	0.000	0.000	0.000	0.000
288	A	309	LYS	1	0.724	0.865	32.090	9.480	9.480	0.000	0.000	0.000	0.000
289	A	310	HIS	0	0.069	0.038	30.784	-0.644	-0.644	0.000	0.000	0.000	0.000
290	A	311	ALA	0	-0.058	-0.050	26.756	0.203	0.203	0.000	0.000	0.000	0.000
291	A	312	LEU	0	0.026	0.020	24.357	-0.016	-0.016	0.000	0.000	0.000	0.000
292	A	313	ILE	0	-0.046	-0.023	19.442	0.146	0.146	0.000	0.000	0.000	0.000
293	A	314	GLY	0	0.076	0.044	19.038	-0.108	-0.108	0.000	0.000	0.000	0.000
294	A	315	ALA	0	0.008	0.010	15.656	-0.105	-0.105	0.000	0.000	0.000	0.000
295	A	316	GLY	0	0.006	0.011	17.384	1.027	1.027	0.000	0.000	0.000	0.000
296	A	317	ILE	0	-0.002	-0.006	18.157	-1.066	-1.066	0.000	0.000	0.000	0.000
297	A	318	ASP	-1	-0.890	-0.961	20.582	-12.280	-12.280	0.000	0.000	0.000	0.000
298	A	319	SER	0	-0.052	-0.045	22.582	0.016	0.016	0.000	0.000	0.000	0.000
299	A	320	SER	0	0.020	-0.014	24.910	-0.120	-0.120	0.000	0.000	0.000	0.000
300	A	321	HIS	0	-0.022	0.007	25.820	0.476	0.476	0.000	0.000	0.000	0.000
301	A	322	ALA	0	-0.041	-0.020	26.653	0.579	0.579	0.000	0.000	0.000	0.000
302	A	323	PHE	0	-0.079	-0.021	25.301	-0.144	-0.144	0.000	0.000	0.000	0.000
303	A	324	GLU	-1	-0.810	-0.879	21.508	-13.394	-13.394	0.000	0.000	0.000	0.000
304	A	325	ARG	1	0.789	0.840	17.494	15.105	15.105	0.000	0.000	0.000	0.000
305	A	326	THR	0	0.072	0.023	14.128	-0.109	-0.109	0.000	0.000	0.000	0.000
306	A	327	HIS	1	0.832	0.899	10.818	23.397	23.397	0.000	0.000	0.000	0.000
307	A	328	GLU	-1	-0.864	-0.949	6.502	-36.906	-36.906	0.000	0.000	0.000	0.000
308	A	329	SER	0	-0.047	-0.017	9.363	-1.269	-1.269	0.000	0.000	0.000	0.000
309	A	330	SER	0	0.018	0.013	10.722	0.348	0.348	0.000	0.000	0.000	0.000
310	A	331	ILE	0	0.012	0.019	9.944	0.457	0.457	0.000	0.000	0.000	0.000
311	A	332	ALA	0	0.022	0.009	7.847	0.455	0.455	0.000	0.000	0.000	0.000
312	A	333	HIS	0	0.027	0.014	9.666	0.634	0.634	0.000	0.000	0.000	0.000
313	A	334	THR	0	-0.018	-0.019	13.167	1.927	1.927	0.000	0.000	0.000	0.000
314	A	335	GLU	-1	-0.810	-0.894	8.296	-37.508	-37.508	0.000	0.000	0.000	0.000
315	A	336	ALA	0	-0.025	-0.005	11.745	0.894	0.894	0.000	0.000	0.000	0.000
316	A	337	LEU	0	-0.005	-0.005	13.129	1.230	1.230	0.000	0.000	0.000	0.000
317	A	338	VAL	0	0.030	0.012	15.743	1.098	1.098	0.000	0.000	0.000	0.000
318	A	339	TYR	0	0.010	0.001	14.089	0.707	0.707	0.000	0.000	0.000	0.000
319	A	340	ALA	0	0.011	-0.005	16.110	0.968	0.968	0.000	0.000	0.000	0.000
320	A	341	TYR	0	-0.035	-0.040	18.225	0.874	0.874	0.000	0.000	0.000	0.000
321	A	342	VAL	0	-0.005	0.018	18.111	0.836	0.836	0.000	0.000	0.000	0.000
322	A	343	MET	0	-0.023	-0.015	17.963	0.714	0.714	0.000	0.000	0.000	0.000
323	A	344	SER	0	-0.059	-0.023	21.061	0.788	0.788	0.000	0.000	0.000	0.000
324	A	345	ASN	0	0.004	-0.009	24.069	-0.114	-0.114	0.000	0.000	0.000	0.000
325	A	346	LEU	0	-0.003	0.000	27.684	-0.205	-0.205	0.000	0.000	0.000	0.000
326	A	347	ILE	0	-0.085	-0.041	29.215	0.211	0.211	0.000	0.000	0.000	0.000
327	A	348	GLU	-2	-1.789	-1.889	31.447	-17.649	-17.649	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:HIS)