FMO DATABASE

FMODB ID: Q4Y5Y

Calculation Name: 3GD0-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3GD0

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Z4I2

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	365
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5612619.411048
FMO2-HF: Nuclear repulsion	5475616.771755
FMO2-HF: Total energy	-137002.639292
FMO2-MP2: Total energy	-137407.80557

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:37:VAL)

Summations of interaction energy for fragment #1(A:37:VAL)

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.
-102.857	-89.345	14.842	-10.758	-17.597	-0.119

Interaction energy analysis for fragmet #1(A:37:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.829 / q_NPA : 0.916

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	39	ALA	0	0.036	0.006	2.679	-2.617	-0.213	0.577	-1.379	-1.603	-0.011
5	A	41	ILE	0	-0.006	0.010	3.688	-3.814	-3.545	0.010	-0.057	-0.222	0.000
75	A	111	LYS	1	0.788	0.884	1.944	58.720	58.689	2.615	-0.859	-1.725	0.000
121	A	157	LEU	0	-0.014	0.016	2.617	-2.439	-1.898	0.642	-0.185	-0.997	-0.001
122	A	158	ASN	0	0.059	0.007	3.944	-0.373	-0.166	-0.001	-0.040	-0.165	0.000
123	A	159	ASP	-1	-0.830	-0.913	2.589	-57.826	-55.493	1.089	-1.318	-2.105	-0.015
124	A	160	SER	0	-0.057	-0.019	2.880	-7.838	-6.448	0.520	-0.705	-1.206	-0.008
125	A	161	GLY	0	0.042	0.024	2.478	1.279	2.306	1.040	-0.777	-1.290	-0.003
126	A	162	LEU	0	-0.054	-0.020	3.116	1.575	1.204	-0.002	0.677	-0.303	-0.001
352	A	388	GLY	0	0.056	0.037	4.776	-2.063	-1.958	-0.001	-0.018	-0.086	0.000
353	A	389	ASP	-1	-0.937	-0.978	2.014	-119.228	-113.885	6.658	-6.107	-5.895	-0.080
354	A	390	PRO	0	-0.040	-0.006	2.169	5.791	5.824	1.695	0.064	-1.793	0.000
355	A	391	ARG	1	0.876	0.917	4.166	24.758	25.020	0.000	-0.054	-0.207	0.000
4	A	40	THR	0	-0.017	-0.020	5.434	2.575	2.575	0.000	0.000	0.000	0.000
6	A	42	PRO	0	0.000	0.011	6.525	2.789	2.789	0.000	0.000	0.000	0.000
7	A	43	LEU	0	0.022	0.018	9.972	-0.680	-0.680	0.000	0.000	0.000	0.000
8	A	44	THR	0	-0.018	-0.018	11.801	1.305	1.305	0.000	0.000	0.000	0.000
9	A	45	ILE	0	0.016	0.009	15.093	0.063	0.063	0.000	0.000	0.000	0.000
10	A	46	THR	0	0.019	-0.015	17.979	0.435	0.435	0.000	0.000	0.000	0.000
11	A	47	ASN	0	-0.013	0.017	21.203	0.145	0.145	0.000	0.000	0.000	0.000
12	A	48	ASN	0	0.012	-0.001	24.241	0.412	0.412	0.000	0.000	0.000	0.000
13	A	49	SER	0	0.030	-0.004	26.761	0.410	0.410	0.000	0.000	0.000	0.000
14	A	50	GLY	0	0.000	-0.004	28.665	0.253	0.253	0.000	0.000	0.000	0.000
15	A	51	ARG	1	0.796	0.897	30.849	9.196	9.196	0.000	0.000	0.000	0.000
16	A	52	ALA	0	0.018	0.000	32.070	-0.131	-0.131	0.000	0.000	0.000	0.000
17	A	53	GLU	-1	-0.859	-0.913	31.800	-8.849	-8.849	0.000	0.000	0.000	0.000
18	A	54	GLN	0	-0.014	-0.001	29.673	-0.365	-0.365	0.000	0.000	0.000	0.000
19	A	55	ILE	0	0.007	0.010	23.790	0.055	0.055	0.000	0.000	0.000	0.000
20	A	56	HIS	0	-0.045	-0.010	25.018	-0.373	-0.373	0.000	0.000	0.000	0.000
21	A	57	ILE	0	0.012	-0.001	18.314	-0.099	-0.099	0.000	0.000	0.000	0.000
22	A	58	TYR	0	0.046	0.024	20.231	0.268	0.268	0.000	0.000	0.000	0.000
23	A	59	ASN	0	0.026	0.046	12.278	-0.220	-0.220	0.000	0.000	0.000	0.000
24	A	60	LEU	0	0.010	0.002	16.647	0.083	0.083	0.000	0.000	0.000	0.000
25	A	61	GLY	0	0.020	-0.005	15.208	-0.349	-0.349	0.000	0.000	0.000	0.000
26	A	62	THR	0	-0.033	-0.010	14.326	1.119	1.119	0.000	0.000	0.000	0.000
27	A	63	GLU	-1	-0.805	-0.872	12.205	-20.294	-20.294	0.000	0.000	0.000	0.000
28	A	64	LEU	0	-0.009	-0.017	7.373	0.614	0.614	0.000	0.000	0.000	0.000
29	A	65	SER	0	-0.036	-0.016	11.143	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	66	SER	0	-0.051	-0.063	12.773	1.227	1.227	0.000	0.000	0.000	0.000
31	A	67	GLY	0	0.026	0.022	14.982	0.943	0.943	0.000	0.000	0.000	0.000
32	A	68	ARG	1	0.919	0.965	16.446	14.527	14.527	0.000	0.000	0.000	0.000
33	A	69	GLN	0	0.039	0.018	16.895	-0.494	-0.494	0.000	0.000	0.000	0.000
34	A	70	GLY	0	0.003	-0.026	18.262	0.518	0.518	0.000	0.000	0.000	0.000
35	A	71	TRP	0	-0.005	0.012	17.275	-0.282	-0.282	0.000	0.000	0.000	0.000
36	A	72	ALA	0	0.017	0.015	13.899	-0.332	-0.332	0.000	0.000	0.000	0.000
37	A	73	ASP	-1	-0.741	-0.830	15.773	-15.220	-15.220	0.000	0.000	0.000	0.000
38	A	74	ALA	0	0.035	0.001	15.295	-0.920	-0.920	0.000	0.000	0.000	0.000
39	A	75	SER	0	-0.060	-0.056	14.891	-0.923	-0.923	0.000	0.000	0.000	0.000
40	A	76	GLY	0	0.001	0.003	11.530	-1.241	-1.241	0.000	0.000	0.000	0.000
41	A	77	ALA	0	-0.033	-0.010	12.292	-0.712	-0.712	0.000	0.000	0.000	0.000
42	A	78	PHE	0	0.030	0.014	13.725	0.782	0.782	0.000	0.000	0.000	0.000
43	A	79	HIS	1	0.777	0.869	15.438	15.353	15.353	0.000	0.000	0.000	0.000
44	A	80	PRO	0	0.006	0.016	19.007	0.002	0.002	0.000	0.000	0.000	0.000
45	A	81	TRP	0	0.038	0.014	20.331	0.491	0.491	0.000	0.000	0.000	0.000
46	A	82	PRO	0	-0.025	-0.006	23.387	0.004	0.004	0.000	0.000	0.000	0.000
47	A	83	ALA	0	0.012	-0.008	26.876	-0.144	-0.144	0.000	0.000	0.000	0.000
48	A	84	GLY	0	0.024	0.017	28.522	0.183	0.183	0.000	0.000	0.000	0.000
49	A	85	GLY	0	-0.042	-0.017	29.833	0.163	0.163	0.000	0.000	0.000	0.000
50	A	86	ASN	0	-0.028	-0.015	32.681	-0.151	-0.151	0.000	0.000	0.000	0.000
51	A	87	PRO	0	0.053	0.018	35.340	0.176	0.176	0.000	0.000	0.000	0.000
52	A	88	PRO	0	-0.012	-0.011	31.059	-0.038	-0.038	0.000	0.000	0.000	0.000
53	A	89	THR	0	0.020	0.021	31.906	0.156	0.156	0.000	0.000	0.000	0.000
54	A	90	PRO	0	0.015	-0.008	31.047	-0.238	-0.238	0.000	0.000	0.000	0.000
55	A	91	ALA	0	0.007	0.020	25.903	-0.083	-0.083	0.000	0.000	0.000	0.000
56	A	92	PRO	0	-0.030	-0.014	25.056	0.226	0.226	0.000	0.000	0.000	0.000
57	A	93	ASP	-1	-0.770	-0.867	25.872	-10.919	-10.919	0.000	0.000	0.000	0.000
58	A	94	ALA	0	-0.013	0.001	21.213	-0.117	-0.117	0.000	0.000	0.000	0.000
59	A	95	SER	0	-0.065	-0.057	21.409	-0.453	-0.453	0.000	0.000	0.000	0.000
60	A	96	ILE	0	-0.041	-0.018	17.286	0.007	0.007	0.000	0.000	0.000	0.000
61	A	97	PRO	0	-0.009	-0.014	21.738	0.126	0.126	0.000	0.000	0.000	0.000
62	A	98	GLY	0	0.043	0.024	22.176	-0.535	-0.535	0.000	0.000	0.000	0.000
63	A	99	PRO	0	-0.077	-0.021	21.335	0.409	0.409	0.000	0.000	0.000	0.000
64	A	100	ALA	0	0.044	0.010	23.950	0.326	0.326	0.000	0.000	0.000	0.000
65	A	101	PRO	0	0.027	0.001	26.877	-0.321	-0.321	0.000	0.000	0.000	0.000
66	A	102	GLY	0	-0.005	0.008	28.007	0.184	0.184	0.000	0.000	0.000	0.000
67	A	103	ARG	1	0.922	0.970	25.293	10.368	10.368	0.000	0.000	0.000	0.000
68	A	104	SER	0	0.008	0.000	19.725	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	105	THR	0	-0.018	0.000	19.777	0.360	0.360	0.000	0.000	0.000	0.000
70	A	106	THR	0	-0.010	-0.019	13.800	-0.192	-0.192	0.000	0.000	0.000	0.000
71	A	107	ILE	0	-0.001	0.018	13.351	0.636	0.636	0.000	0.000	0.000	0.000
72	A	108	GLN	0	0.009	0.007	9.462	-3.208	-3.208	0.000	0.000	0.000	0.000
73	A	109	ILE	0	-0.013	-0.004	7.610	1.519	1.519	0.000	0.000	0.000	0.000
74	A	110	PRO	0	0.046	0.022	6.866	-3.466	-3.466	0.000	0.000	0.000	0.000
76	A	112	PHE	0	-0.014	0.013	6.710	2.715	2.715	0.000	0.000	0.000	0.000
77	A	113	SER	0	-0.027	-0.022	8.876	-0.969	-0.969	0.000	0.000	0.000	0.000
78	A	114	GLY	0	0.020	0.003	11.563	1.151	1.151	0.000	0.000	0.000	0.000
79	A	115	ARG	1	0.830	0.920	14.560	12.948	12.948	0.000	0.000	0.000	0.000
80	A	116	ILE	0	-0.024	0.005	13.208	0.016	0.016	0.000	0.000	0.000	0.000
81	A	117	TYR	0	0.060	0.017	16.773	0.505	0.505	0.000	0.000	0.000	0.000
82	A	118	PHE	0	-0.015	-0.015	20.598	-0.195	-0.195	0.000	0.000	0.000	0.000
83	A	119	SER	0	0.005	-0.019	22.907	0.162	0.162	0.000	0.000	0.000	0.000
84	A	120	TYR	0	0.052	0.021	26.239	-0.088	-0.088	0.000	0.000	0.000	0.000
85	A	121	GLY	0	0.016	0.017	29.664	0.298	0.298	0.000	0.000	0.000	0.000
86	A	122	ARG	1	0.899	0.942	32.019	8.497	8.497	0.000	0.000	0.000	0.000
87	A	123	LYS	1	0.860	0.936	27.597	10.010	10.010	0.000	0.000	0.000	0.000
88	A	124	MET	0	-0.008	0.003	25.386	0.109	0.109	0.000	0.000	0.000	0.000
89	A	125	GLU	-1	-0.886	-0.931	28.584	-8.678	-8.678	0.000	0.000	0.000	0.000
90	A	126	PHE	0	0.029	0.007	23.503	-0.036	-0.036	0.000	0.000	0.000	0.000
91	A	127	ARG	1	0.857	0.914	27.591	8.926	8.926	0.000	0.000	0.000	0.000
92	A	128	LEU	0	0.013	0.019	25.149	-0.425	-0.425	0.000	0.000	0.000	0.000
93	A	129	THR	0	0.028	0.009	27.498	0.469	0.469	0.000	0.000	0.000	0.000
94	A	130	THR	0	0.009	0.001	28.230	-0.220	-0.220	0.000	0.000	0.000	0.000
95	A	131	GLY	0	0.000	0.004	26.623	-0.131	-0.131	0.000	0.000	0.000	0.000
96	A	132	GLY	0	-0.017	0.002	23.628	-0.525	-0.525	0.000	0.000	0.000	0.000
97	A	133	LEU	0	-0.025	-0.016	20.786	0.438	0.438	0.000	0.000	0.000	0.000
98	A	134	VAL	0	-0.041	-0.024	23.970	0.022	0.022	0.000	0.000	0.000	0.000
99	A	135	GLN	0	0.020	0.004	20.404	-0.145	-0.145	0.000	0.000	0.000	0.000
100	A	136	PRO	0	-0.024	-0.012	24.856	0.360	0.360	0.000	0.000	0.000	0.000
101	A	137	ALA	0	0.016	0.025	27.600	-0.175	-0.175	0.000	0.000	0.000	0.000
102	A	138	VAL	0	0.032	0.008	29.788	0.345	0.345	0.000	0.000	0.000	0.000
103	A	139	GLN	0	0.025	0.010	31.946	0.071	0.071	0.000	0.000	0.000	0.000
104	A	140	ASN	0	-0.033	-0.020	33.589	0.478	0.478	0.000	0.000	0.000	0.000
105	A	141	PRO	0	-0.030	-0.037	36.175	-0.112	-0.112	0.000	0.000	0.000	0.000
106	A	142	THR	0	0.008	0.003	38.197	0.004	0.004	0.000	0.000	0.000	0.000
107	A	143	ASP	-1	-0.769	-0.860	31.319	-9.420	-9.420	0.000	0.000	0.000	0.000
108	A	144	PRO	0	0.021	0.016	32.055	0.096	0.096	0.000	0.000	0.000	0.000
109	A	145	ASN	0	-0.041	-0.045	29.508	-0.095	-0.095	0.000	0.000	0.000	0.000
110	A	146	ARG	1	0.871	0.953	31.869	7.895	7.895	0.000	0.000	0.000	0.000
111	A	147	ASP	-1	-0.843	-0.930	34.339	-7.740	-7.740	0.000	0.000	0.000	0.000
112	A	148	ILE	0	-0.096	-0.035	29.734	0.068	0.068	0.000	0.000	0.000	0.000
113	A	149	LEU	0	0.007	0.012	30.217	-0.090	-0.090	0.000	0.000	0.000	0.000
114	A	150	PHE	0	-0.008	-0.030	25.119	-0.169	-0.169	0.000	0.000	0.000	0.000
115	A	151	ASN	0	-0.013	-0.010	23.999	0.090	0.090	0.000	0.000	0.000	0.000
116	A	152	TRP	0	-0.012	-0.018	19.156	0.002	0.002	0.000	0.000	0.000	0.000
117	A	153	SER	0	-0.017	0.015	15.726	-0.136	-0.136	0.000	0.000	0.000	0.000
118	A	154	GLU	-1	-0.773	-0.888	15.538	-14.226	-14.226	0.000	0.000	0.000	0.000
119	A	155	TYR	0	-0.029	-0.048	8.879	-1.052	-1.052	0.000	0.000	0.000	0.000
120	A	156	THR	0	0.009	-0.001	7.818	1.205	1.205	0.000	0.000	0.000	0.000
127	A	163	TRP	0	-0.003	0.007	5.739	1.081	1.081	0.000	0.000	0.000	0.000
128	A	164	ILE	0	0.010	-0.008	9.416	0.031	0.031	0.000	0.000	0.000	0.000
129	A	165	ASN	0	-0.036	-0.023	11.995	0.445	0.445	0.000	0.000	0.000	0.000
130	A	166	SER	0	0.065	0.049	15.804	0.214	0.214	0.000	0.000	0.000	0.000
131	A	167	THR	0	0.001	0.005	19.171	0.277	0.277	0.000	0.000	0.000	0.000
132	A	168	GLN	0	0.038	0.018	21.249	0.421	0.421	0.000	0.000	0.000	0.000
133	A	169	VAL	0	0.019	0.039	23.011	0.497	0.497	0.000	0.000	0.000	0.000
134	A	170	ASP	-1	-0.811	-0.895	24.937	-10.809	-10.809	0.000	0.000	0.000	0.000
135	A	171	MET	0	-0.065	-0.023	25.773	0.616	0.616	0.000	0.000	0.000	0.000
136	A	172	PHE	0	0.013	0.021	26.882	-0.450	-0.450	0.000	0.000	0.000	0.000
137	A	173	SER	0	0.036	-0.019	27.619	0.361	0.361	0.000	0.000	0.000	0.000
138	A	174	ALA	0	0.007	0.003	26.832	-0.232	-0.232	0.000	0.000	0.000	0.000
139	A	175	PRO	0	0.044	0.045	25.653	-0.463	-0.463	0.000	0.000	0.000	0.000
140	A	176	TYR	0	-0.064	-0.042	18.615	-0.358	-0.358	0.000	0.000	0.000	0.000
141	A	177	THR	0	-0.028	-0.012	18.742	0.024	0.024	0.000	0.000	0.000	0.000
142	A	178	VAL	0	0.011	0.000	14.643	-0.187	-0.187	0.000	0.000	0.000	0.000
143	A	179	GLY	0	0.034	-0.004	14.124	0.616	0.616	0.000	0.000	0.000	0.000
144	A	180	VAL	0	-0.036	0.001	7.965	-0.704	-0.704	0.000	0.000	0.000	0.000
145	A	181	ARG	1	0.862	0.917	9.546	22.191	22.191	0.000	0.000	0.000	0.000
146	A	182	ARG	1	0.926	0.954	7.959	19.890	19.890	0.000	0.000	0.000	0.000
147	A	183	GLY	0	0.089	0.062	7.120	0.911	0.911	0.000	0.000	0.000	0.000
148	A	184	ASP	-1	-0.819	-0.873	7.673	-22.184	-22.184	0.000	0.000	0.000	0.000
149	A	185	GLY	0	-0.025	-0.003	10.874	1.924	1.924	0.000	0.000	0.000	0.000
150	A	186	THR	0	-0.045	-0.049	12.646	1.840	1.840	0.000	0.000	0.000	0.000
151	A	187	THR	0	0.000	-0.013	12.561	-1.530	-1.530	0.000	0.000	0.000	0.000
152	A	188	LEU	0	-0.013	0.007	12.551	1.137	1.137	0.000	0.000	0.000	0.000
153	A	189	SER	0	-0.008	-0.015	14.420	-0.687	-0.687	0.000	0.000	0.000	0.000
154	A	190	THR	0	-0.032	-0.020	16.965	0.697	0.697	0.000	0.000	0.000	0.000
155	A	191	GLY	0	0.061	0.013	19.257	-0.353	-0.353	0.000	0.000	0.000	0.000
156	A	192	LYS	1	0.818	0.939	21.741	12.715	12.715	0.000	0.000	0.000	0.000
157	A	193	LEU	0	0.030	0.009	23.923	0.187	0.187	0.000	0.000	0.000	0.000
158	A	194	ARG	1	0.923	0.958	27.600	8.998	8.998	0.000	0.000	0.000	0.000
159	A	195	PRO	0	0.008	-0.009	30.343	0.035	0.035	0.000	0.000	0.000	0.000
160	A	196	GLY	0	0.002	0.015	32.908	0.149	0.149	0.000	0.000	0.000	0.000
161	A	197	GLY	0	-0.018	0.000	31.747	0.162	0.162	0.000	0.000	0.000	0.000
162	A	198	TYR	0	-0.024	-0.036	29.696	-0.075	-0.075	0.000	0.000	0.000	0.000
163	A	199	ASN	0	-0.053	-0.060	32.436	0.247	0.247	0.000	0.000	0.000	0.000
164	A	200	GLY	0	0.014	0.018	35.615	0.224	0.224	0.000	0.000	0.000	0.000
165	A	201	VAL	0	-0.004	-0.003	31.306	0.191	0.191	0.000	0.000	0.000	0.000
166	A	202	PHE	0	0.035	-0.004	32.778	0.189	0.189	0.000	0.000	0.000	0.000
167	A	203	ASN	0	-0.028	-0.012	37.024	0.279	0.279	0.000	0.000	0.000	0.000
168	A	204	ALA	0	0.002	0.008	37.472	0.194	0.194	0.000	0.000	0.000	0.000
169	A	205	LEU	0	-0.010	-0.016	34.164	0.137	0.137	0.000	0.000	0.000	0.000
170	A	206	ARG	1	0.899	0.941	38.771	7.448	7.448	0.000	0.000	0.000	0.000
171	A	207	GLY	0	0.005	0.017	42.022	0.181	0.181	0.000	0.000	0.000	0.000
172	A	208	GLN	0	-0.025	0.001	39.992	0.026	0.026	0.000	0.000	0.000	0.000
173	A	209	SER	0	0.012	-0.006	42.723	-0.064	-0.064	0.000	0.000	0.000	0.000
174	A	210	GLY	0	0.019	-0.007	44.240	-0.103	-0.103	0.000	0.000	0.000	0.000
175	A	211	GLY	0	0.030	0.018	43.404	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	212	TRP	0	-0.007	-0.014	35.589	-0.195	-0.195	0.000	0.000	0.000	0.000
177	A	213	ALA	0	0.050	0.034	39.297	-0.159	-0.159	0.000	0.000	0.000	0.000
178	A	214	ASN	0	-0.023	-0.015	41.034	-0.022	-0.022	0.000	0.000	0.000	0.000
179	A	215	LEU	0	-0.036	0.007	35.495	-0.046	-0.046	0.000	0.000	0.000	0.000
180	A	216	ILE	0	-0.061	-0.021	36.235	-0.274	-0.274	0.000	0.000	0.000	0.000
181	A	217	GLN	0	0.006	0.005	34.662	0.100	0.100	0.000	0.000	0.000	0.000
182	A	218	THR	0	-0.001	-0.008	36.947	-0.193	-0.193	0.000	0.000	0.000	0.000
183	A	219	ARG	1	0.889	0.953	37.339	7.775	7.775	0.000	0.000	0.000	0.000
184	A	220	SER	0	0.024	0.000	40.831	0.040	0.040	0.000	0.000	0.000	0.000
185	A	221	ASP	-1	-0.859	-0.904	42.488	-7.046	-7.046	0.000	0.000	0.000	0.000
186	A	222	GLY	0	0.004	0.003	43.803	0.078	0.078	0.000	0.000	0.000	0.000
187	A	223	THR	0	-0.076	-0.060	38.912	-0.189	-0.189	0.000	0.000	0.000	0.000
188	A	224	VAL	0	-0.003	-0.008	35.301	-0.014	-0.014	0.000	0.000	0.000	0.000
189	A	225	LEU	0	-0.067	-0.011	33.514	-0.145	-0.145	0.000	0.000	0.000	0.000
190	A	226	ARG	1	0.827	0.898	30.080	8.924	8.924	0.000	0.000	0.000	0.000
191	A	227	ALA	0	-0.015	0.011	32.118	0.322	0.322	0.000	0.000	0.000	0.000
192	A	228	LEU	0	-0.004	-0.002	31.541	-0.337	-0.337	0.000	0.000	0.000	0.000
193	A	229	SER	0	0.009	-0.002	29.262	0.265	0.265	0.000	0.000	0.000	0.000
194	A	230	PRO	0	0.034	-0.005	31.608	0.176	0.176	0.000	0.000	0.000	0.000
195	A	231	LEU	0	-0.027	0.006	29.850	0.257	0.257	0.000	0.000	0.000	0.000
196	A	232	TYR	0	0.008	-0.013	27.658	0.353	0.353	0.000	0.000	0.000	0.000
197	A	233	GLY	0	0.030	0.017	34.217	0.216	0.216	0.000	0.000	0.000	0.000
198	A	234	VAL	0	-0.044	-0.013	36.824	0.218	0.218	0.000	0.000	0.000	0.000
199	A	235	GLU	-1	-0.946	-0.958	34.342	-8.439	-8.439	0.000	0.000	0.000	0.000
200	A	236	THR	0	-0.055	-0.056	37.039	0.174	0.174	0.000	0.000	0.000	0.000
201	A	237	GLY	0	-0.005	0.009	39.623	0.166	0.166	0.000	0.000	0.000	0.000
202	A	238	ALA	0	-0.042	-0.004	39.490	0.151	0.151	0.000	0.000	0.000	0.000
203	A	239	LEU	0	-0.016	-0.017	37.813	0.063	0.063	0.000	0.000	0.000	0.000
204	A	240	PRO	0	0.026	0.019	41.597	-0.042	-0.042	0.000	0.000	0.000	0.000
205	A	241	ALA	0	0.043	-0.002	41.221	-0.112	-0.112	0.000	0.000	0.000	0.000
206	A	242	SER	0	0.033	0.021	42.011	-0.141	-0.141	0.000	0.000	0.000	0.000
207	A	243	VAL	0	-0.037	-0.012	40.514	0.050	0.050	0.000	0.000	0.000	0.000
208	A	244	MET	0	0.018	0.001	37.810	-0.021	-0.021	0.000	0.000	0.000	0.000
209	A	245	ASP	-1	-0.836	-0.924	41.873	-6.859	-6.859	0.000	0.000	0.000	0.000
210	A	246	ASP	-1	-0.885	-0.946	44.755	-6.276	-6.276	0.000	0.000	0.000	0.000
211	A	247	TYR	0	-0.072	-0.034	38.997	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	248	ILE	0	0.000	0.001	39.816	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	249	ASN	0	0.029	0.009	42.860	0.008	0.008	0.000	0.000	0.000	0.000
214	A	250	ARG	1	0.817	0.881	45.015	6.792	6.792	0.000	0.000	0.000	0.000
215	A	251	VAL	0	-0.012	-0.004	40.049	0.040	0.040	0.000	0.000	0.000	0.000
216	A	252	TRP	0	-0.018	-0.018	39.325	0.024	0.024	0.000	0.000	0.000	0.000
217	A	253	ASN	0	0.017	0.018	44.891	0.048	0.048	0.000	0.000	0.000	0.000
218	A	254	LYS	1	0.848	0.919	42.079	7.247	7.247	0.000	0.000	0.000	0.000
219	A	255	TYR	0	-0.019	-0.031	40.205	0.058	0.058	0.000	0.000	0.000	0.000
220	A	256	THR	0	0.002	0.014	44.616	-0.030	-0.030	0.000	0.000	0.000	0.000
221	A	257	GLY	0	-0.002	0.008	47.738	0.066	0.066	0.000	0.000	0.000	0.000
222	A	258	THR	0	-0.052	-0.033	44.336	0.036	0.036	0.000	0.000	0.000	0.000
223	A	259	ASP	-1	-0.812	-0.887	41.621	-7.016	-7.016	0.000	0.000	0.000	0.000
224	A	260	LEU	0	-0.059	-0.027	36.697	-0.020	-0.020	0.000	0.000	0.000	0.000
225	A	261	ILE	0	-0.023	-0.006	35.461	-0.087	-0.087	0.000	0.000	0.000	0.000
226	A	262	VAL	0	0.004	0.002	31.113	-0.136	-0.136	0.000	0.000	0.000	0.000
227	A	263	THR	0	0.014	0.006	30.357	0.146	0.146	0.000	0.000	0.000	0.000
228	A	264	PRO	0	-0.040	-0.014	27.173	-0.228	-0.228	0.000	0.000	0.000	0.000
229	A	265	PHE	0	-0.033	-0.019	23.722	-0.488	-0.488	0.000	0.000	0.000	0.000
230	A	266	ALA	0	-0.004	-0.011	21.995	0.197	0.197	0.000	0.000	0.000	0.000
231	A	267	ASP	-1	-0.893	-0.946	20.951	-13.460	-13.460	0.000	0.000	0.000	0.000
232	A	268	ARG	1	0.863	0.936	23.104	12.243	12.243	0.000	0.000	0.000	0.000
233	A	269	PRO	0	0.060	0.034	26.380	0.292	0.292	0.000	0.000	0.000	0.000
234	A	270	ASP	-1	-0.874	-0.936	29.117	-9.334	-9.334	0.000	0.000	0.000	0.000
235	A	271	VAL	0	-0.048	-0.017	28.683	0.322	0.322	0.000	0.000	0.000	0.000
236	A	272	ARG	1	0.829	0.895	30.772	8.721	8.721	0.000	0.000	0.000	0.000
237	A	273	TYR	0	-0.003	-0.001	29.505	0.152	0.152	0.000	0.000	0.000	0.000
238	A	274	THR	0	0.008	0.006	35.214	-0.107	-0.107	0.000	0.000	0.000	0.000
239	A	275	GLY	0	0.008	0.012	38.651	0.075	0.075	0.000	0.000	0.000	0.000
240	A	276	ARG	1	0.826	0.884	39.496	6.766	6.766	0.000	0.000	0.000	0.000
241	A	277	VAL	0	-0.031	-0.013	43.179	-0.048	-0.048	0.000	0.000	0.000	0.000
242	A	278	SER	0	0.046	0.012	44.935	0.153	0.153	0.000	0.000	0.000	0.000
243	A	279	GLY	0	0.006	0.010	47.301	-0.062	-0.062	0.000	0.000	0.000	0.000
244	A	280	GLY	0	-0.006	-0.004	47.525	-0.015	-0.015	0.000	0.000	0.000	0.000
245	A	281	VAL	0	-0.020	-0.004	42.237	-0.114	-0.114	0.000	0.000	0.000	0.000
246	A	282	LEU	0	-0.007	0.013	38.250	0.091	0.091	0.000	0.000	0.000	0.000
247	A	283	ARG	1	0.876	0.920	39.990	6.578	6.578	0.000	0.000	0.000	0.000
248	A	284	PHE	0	0.043	0.019	36.013	0.040	0.040	0.000	0.000	0.000	0.000
249	A	285	THR	0	-0.006	-0.003	38.182	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	286	ASP	-1	-0.765	-0.871	35.378	-8.400	-8.400	0.000	0.000	0.000	0.000
251	A	287	GLY	0	0.005	-0.006	36.276	0.200	0.200	0.000	0.000	0.000	0.000
252	A	288	SER	0	-0.107	-0.069	38.055	0.168	0.168	0.000	0.000	0.000	0.000
253	A	289	GLY	0	0.010	0.009	40.100	0.206	0.206	0.000	0.000	0.000	0.000
254	A	290	ALA	0	-0.018	0.004	38.658	0.154	0.154	0.000	0.000	0.000	0.000
255	A	291	VAL	0	-0.029	-0.030	39.021	-0.135	-0.135	0.000	0.000	0.000	0.000
256	A	292	VAL	0	-0.003	0.009	34.140	-0.024	-0.024	0.000	0.000	0.000	0.000
257	A	293	THR	0	-0.029	-0.013	33.722	-0.136	-0.136	0.000	0.000	0.000	0.000
258	A	294	THR	0	-0.053	-0.028	36.295	0.243	0.243	0.000	0.000	0.000	0.000
259	A	295	PHE	0	-0.008	0.009	32.900	-0.062	-0.062	0.000	0.000	0.000	0.000
260	A	296	GLN	0	0.050	0.013	38.607	0.304	0.304	0.000	0.000	0.000	0.000
261	A	297	LYS	1	0.927	0.949	40.017	6.435	6.435	0.000	0.000	0.000	0.000
262	A	298	PRO	0	-0.019	0.000	37.648	0.053	0.053	0.000	0.000	0.000	0.000
263	A	299	ASP	-1	-0.768	-0.859	38.555	-7.666	-7.666	0.000	0.000	0.000	0.000
264	A	300	ALA	0	0.020	0.003	38.166	-0.228	-0.228	0.000	0.000	0.000	0.000
265	A	301	SER	0	-0.003	0.003	35.815	-0.280	-0.280	0.000	0.000	0.000	0.000
266	A	302	SER	0	-0.026	-0.047	34.251	-0.300	-0.300	0.000	0.000	0.000	0.000
267	A	303	VAL	0	0.000	0.001	33.271	-0.286	-0.286	0.000	0.000	0.000	0.000
268	A	304	PHE	0	0.010	0.000	32.314	-0.285	-0.285	0.000	0.000	0.000	0.000
269	A	305	GLY	0	0.005	-0.004	30.071	-0.298	-0.298	0.000	0.000	0.000	0.000
270	A	306	CYS	0	-0.109	-0.037	27.964	-0.349	-0.349	0.000	0.000	0.000	0.000
271	A	307	HIS	0	0.038	0.009	29.093	-0.358	-0.358	0.000	0.000	0.000	0.000
272	A	308	ARG	1	0.945	0.969	31.429	8.542	8.542	0.000	0.000	0.000	0.000
273	A	309	LEU	0	0.006	0.017	34.802	0.026	0.026	0.000	0.000	0.000	0.000
274	A	310	LEU	0	-0.051	-0.034	32.492	0.087	0.087	0.000	0.000	0.000	0.000
275	A	311	ASP	-1	-0.818	-0.868	29.978	-9.655	-9.655	0.000	0.000	0.000	0.000
276	A	312	ALA	0	0.056	0.016	26.042	0.060	0.060	0.000	0.000	0.000	0.000
277	A	313	PRO	0	-0.031	-0.006	25.369	-0.236	-0.236	0.000	0.000	0.000	0.000
278	A	314	ASN	0	0.025	-0.003	26.369	-0.078	-0.078	0.000	0.000	0.000	0.000
279	A	315	ASP	-1	-0.726	-0.846	22.621	-12.486	-12.486	0.000	0.000	0.000	0.000
280	A	316	GLN	0	0.015	0.012	22.548	0.576	0.576	0.000	0.000	0.000	0.000
281	A	317	VAL	0	0.015	-0.004	26.306	0.212	0.212	0.000	0.000	0.000	0.000
282	A	318	ARG	1	0.854	0.914	29.184	9.417	9.417	0.000	0.000	0.000	0.000
283	A	319	GLY	0	0.021	0.031	25.884	0.112	0.112	0.000	0.000	0.000	0.000
284	A	320	PRO	0	-0.024	0.001	24.659	0.087	0.087	0.000	0.000	0.000	0.000
285	A	321	ILE	0	0.043	0.033	26.667	0.049	0.049	0.000	0.000	0.000	0.000
286	A	322	SER	0	0.008	-0.021	29.081	0.227	0.227	0.000	0.000	0.000	0.000
287	A	323	ARG	1	0.822	0.895	22.693	12.649	12.649	0.000	0.000	0.000	0.000
288	A	324	THR	0	-0.006	-0.006	27.388	-0.020	-0.020	0.000	0.000	0.000	0.000
289	A	325	LEU	0	-0.006	-0.002	29.354	0.201	0.201	0.000	0.000	0.000	0.000
290	A	326	CYS	0	-0.052	-0.008	28.947	0.205	0.205	0.000	0.000	0.000	0.000
291	A	327	ALA	0	0.015	0.013	27.885	0.135	0.135	0.000	0.000	0.000	0.000
292	A	328	GLY	0	0.055	0.030	29.906	0.158	0.158	0.000	0.000	0.000	0.000
293	A	329	PHE	0	-0.005	-0.024	33.368	0.329	0.329	0.000	0.000	0.000	0.000
294	A	330	ASN	0	-0.024	-0.029	31.160	0.253	0.253	0.000	0.000	0.000	0.000
295	A	331	ARG	1	0.802	0.889	25.816	10.798	10.798	0.000	0.000	0.000	0.000
296	A	332	THR	0	-0.004	0.021	33.720	0.174	0.174	0.000	0.000	0.000	0.000
297	A	333	THR	0	-0.017	-0.028	33.704	0.247	0.247	0.000	0.000	0.000	0.000
298	A	334	LEU	0	-0.004	0.018	34.993	0.144	0.144	0.000	0.000	0.000	0.000
299	A	335	LEU	0	-0.009	0.006	38.054	0.137	0.137	0.000	0.000	0.000	0.000
300	A	336	ALA	0	-0.021	0.010	39.400	0.157	0.157	0.000	0.000	0.000	0.000
301	A	337	ASN	0	-0.044	-0.045	34.470	0.267	0.267	0.000	0.000	0.000	0.000
302	A	338	PRO	0	-0.005	0.007	37.685	-0.107	-0.107	0.000	0.000	0.000	0.000
303	A	339	HIS	0	0.004	-0.002	35.588	-0.113	-0.113	0.000	0.000	0.000	0.000
304	A	340	GLN	0	-0.033	-0.004	32.532	-0.434	-0.434	0.000	0.000	0.000	0.000
305	A	341	PRO	0	0.043	0.010	27.180	-0.030	-0.030	0.000	0.000	0.000	0.000
306	A	342	ASP	-1	-0.783	-0.861	30.269	-9.011	-9.011	0.000	0.000	0.000	0.000
307	A	343	ARG	1	0.956	0.969	29.363	8.914	8.914	0.000	0.000	0.000	0.000
308	A	344	SER	0	-0.025	-0.016	29.830	-0.124	-0.124	0.000	0.000	0.000	0.000
309	A	345	ALA	0	0.069	0.024	29.530	0.137	0.137	0.000	0.000	0.000	0.000
310	A	346	ALA	0	-0.037	-0.004	31.408	0.169	0.169	0.000	0.000	0.000	0.000
311	A	347	GLY	0	0.025	0.016	35.002	0.224	0.224	0.000	0.000	0.000	0.000
312	A	348	PHE	0	-0.031	-0.014	28.693	0.102	0.102	0.000	0.000	0.000	0.000
313	A	349	TYR	0	-0.019	-0.023	30.398	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	350	GLN	0	-0.020	-0.007	36.608	0.287	0.287	0.000	0.000	0.000	0.000
315	A	351	GLU	-1	-0.778	-0.845	40.012	-6.756	-6.756	0.000	0.000	0.000	0.000
316	A	352	PRO	0	0.000	0.001	41.409	-0.109	-0.109	0.000	0.000	0.000	0.000
317	A	353	VAL	0	-0.025	-0.002	41.847	-0.021	-0.021	0.000	0.000	0.000	0.000
318	A	354	THR	0	0.048	0.001	37.029	-0.135	-0.135	0.000	0.000	0.000	0.000
319	A	355	ASN	0	0.010	0.004	31.343	0.167	0.167	0.000	0.000	0.000	0.000
320	A	356	HIS	0	0.016	0.004	34.414	-0.357	-0.357	0.000	0.000	0.000	0.000
321	A	357	TYR	0	-0.008	-0.014	28.360	0.068	0.068	0.000	0.000	0.000	0.000
322	A	358	ALA	0	-0.002	0.004	29.983	-0.191	-0.191	0.000	0.000	0.000	0.000
323	A	359	ARG	1	0.858	0.932	30.986	7.764	7.764	0.000	0.000	0.000	0.000
324	A	360	ILE	0	-0.034	-0.015	33.291	-0.061	-0.061	0.000	0.000	0.000	0.000
325	A	361	ILE	0	0.022	0.019	27.464	-0.069	-0.069	0.000	0.000	0.000	0.000
326	A	362	HIS	1	0.759	0.846	25.880	10.725	10.725	0.000	0.000	0.000	0.000
327	A	363	ALA	0	-0.028	0.002	29.615	-0.089	-0.089	0.000	0.000	0.000	0.000
328	A	364	HIS	0	-0.052	-0.030	31.424	0.287	0.287	0.000	0.000	0.000	0.000
329	A	365	MET	0	-0.027	0.012	24.667	-0.132	-0.132	0.000	0.000	0.000	0.000
330	A	366	ALA	0	-0.024	-0.021	25.982	0.188	0.188	0.000	0.000	0.000	0.000
331	A	367	ASP	-1	-0.815	-0.894	21.845	-13.132	-13.132	0.000	0.000	0.000	0.000
332	A	368	GLY	0	0.004	0.013	25.073	-0.225	-0.225	0.000	0.000	0.000	0.000
333	A	369	LYS	1	0.798	0.915	20.760	13.550	13.550	0.000	0.000	0.000	0.000
334	A	370	ALA	0	0.022	-0.003	23.946	0.128	0.128	0.000	0.000	0.000	0.000
335	A	371	TYR	0	-0.067	-0.032	18.282	-0.420	-0.420	0.000	0.000	0.000	0.000
336	A	372	GLY	0	0.023	0.008	23.595	0.163	0.163	0.000	0.000	0.000	0.000
337	A	373	PHE	0	-0.006	-0.021	26.512	0.465	0.465	0.000	0.000	0.000	0.000
338	A	374	ALA	0	0.053	0.012	24.253	-0.353	-0.353	0.000	0.000	0.000	0.000
339	A	375	PHE	0	0.021	0.010	22.664	-0.370	-0.370	0.000	0.000	0.000	0.000
340	A	376	ASP	-1	-0.727	-0.845	23.843	-10.807	-10.807	0.000	0.000	0.000	0.000
341	A	377	ASP	-1	-0.850	-0.922	19.705	-13.349	-13.349	0.000	0.000	0.000	0.000
342	A	378	VAL	0	0.003	0.011	21.577	-0.127	-0.127	0.000	0.000	0.000	0.000
343	A	379	GLY	0	0.021	-0.001	24.141	0.380	0.380	0.000	0.000	0.000	0.000
344	A	380	HIS	1	0.777	0.892	18.285	14.625	14.625	0.000	0.000	0.000	0.000
345	A	381	HIS	0	0.012	0.012	22.024	0.132	0.132	0.000	0.000	0.000	0.000
346	A	382	GLU	-1	-0.769	-0.893	17.985	-14.548	-14.548	0.000	0.000	0.000	0.000
347	A	383	SER	0	-0.005	-0.008	19.979	-0.203	-0.203	0.000	0.000	0.000	0.000
348	A	384	LEU	0	-0.023	-0.023	12.695	-0.338	-0.338	0.000	0.000	0.000	0.000
349	A	385	VAL	0	-0.050	-0.018	12.289	0.173	0.173	0.000	0.000	0.000	0.000
350	A	386	HIS	0	-0.027	-0.037	6.497	0.286	0.286	0.000	0.000	0.000	0.000
351	A	387	ASP	-1	-0.811	-0.925	6.405	-34.832	-34.832	0.000	0.000	0.000	0.000
356	A	392	GLY	0	-0.001	-0.004	6.974	1.979	1.979	0.000	0.000	0.000	0.000
357	A	393	ALA	0	-0.028	-0.002	8.142	-0.350	-0.350	0.000	0.000	0.000	0.000
358	A	394	SER	0	-0.059	-0.030	10.116	1.275	1.275	0.000	0.000	0.000	0.000
359	A	395	LEU	0	0.028	0.017	13.947	-0.154	-0.154	0.000	0.000	0.000	0.000
360	A	396	THR	0	-0.058	-0.027	16.867	0.322	0.322	0.000	0.000	0.000	0.000
361	A	397	LEU	0	0.029	0.017	20.463	0.097	0.097	0.000	0.000	0.000	0.000
362	A	398	ASP	-1	-0.776	-0.891	23.426	-12.119	-12.119	0.000	0.000	0.000	0.000
363	A	399	PRO	0	-0.021	-0.007	25.869	0.193	0.193	0.000	0.000	0.000	0.000
364	A	400	PHE	0	-0.024	-0.019	28.978	-0.090	-0.090	0.000	0.000	0.000	0.000
365	A	401	ASP	-2	-1.620	-1.780	31.765	-17.513	-17.513	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:VAL)