FMO DATABASE

FMODB ID: KK5M3

Calculation Name: 1USG-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1USG

Chain ID: A

ChEMBL ID:

UniProt ID: P04816

Base Structure: X-ray

Registration Date: 2025-10-03

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	344
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4943159.563517
FMO2-HF: Nuclear repulsion	4813136.705386
FMO2-HF: Total energy	-130022.858132
FMO2-MP2: Total energy	-130401.31937

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:ASP)

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

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.
-63.955	-64.441	18.427	-10.624	-7.316	-0.116

Interaction energy analysis for fragmet #1(A:1:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.169 / q_NPA : -0.088

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	3	ILE	0	0.014	0.011	3.695	3.773	5.345	0.017	-0.614	-0.975	0.001
42	A	42	ASP	-1	-0.838	-0.899	1.800	-72.394	-74.641	18.411	-9.962	-6.202	-0.117
43	A	43	LYS	1	0.844	0.941	4.327	10.349	10.538	-0.001	-0.048	-0.139	0.000
4	A	4	LYS	1	0.926	0.963	5.651	0.545	0.545	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.009	0.007	8.286	0.124	0.124	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.000	0.013	11.685	0.120	0.120	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.010	-0.006	14.877	-0.144	-0.144	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.009	-0.011	18.147	0.132	0.132	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.076	0.044	21.308	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.038	-0.010	24.932	0.038	0.038	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.009	0.000	21.342	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.085	-0.063	27.281	0.025	0.025	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.038	0.006	30.574	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.024	-0.026	33.608	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.027	0.005	31.468	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.041	0.029	30.148	-0.045	-0.045	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.018	-0.015	30.079	-0.047	-0.047	0.000	0.000	0.000	0.000
18	A	18	TRP	0	0.004	-0.013	30.571	-0.031	-0.031	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.068	0.040	26.829	-0.056	-0.056	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.888	-0.940	25.726	-0.797	-0.797	0.000	0.000	0.000	0.000
21	A	21	MET	0	-0.083	-0.012	26.224	-0.078	-0.078	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.797	-0.914	22.832	-0.883	-0.883	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.023	-0.022	20.551	-0.147	-0.147	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.036	-0.030	21.394	-0.207	-0.207	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.023	0.012	22.562	-0.106	-0.106	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.003	-0.002	18.095	-0.174	-0.174	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.761	0.839	17.758	0.740	0.740	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.045	-0.025	17.914	-0.154	-0.154	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.057	0.027	17.964	-0.150	-0.150	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.006	-0.003	12.520	-0.312	-0.312	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.909	0.964	13.858	1.189	1.189	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.806	-0.886	15.695	-2.124	-2.124	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.006	-0.002	12.032	-0.079	-0.079	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.009	-0.007	10.360	-1.286	-1.286	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.051	-0.019	12.243	-0.124	-0.124	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.872	0.934	14.575	2.565	2.565	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.008	0.012	11.255	0.165	0.165	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.014	-0.003	8.752	-1.192	-1.192	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.006	-0.005	6.538	1.268	1.268	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.793	0.893	6.730	3.110	3.110	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.001	0.009	6.793	-0.082	-0.082	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.052	0.022	6.592	-1.529	-1.529	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.048	-0.032	7.606	0.760	0.760	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.042	0.025	10.080	0.365	0.365	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.056	-0.024	11.464	0.184	0.184	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.790	-0.863	14.225	-1.044	-1.044	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.067	-0.074	15.066	0.096	0.096	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.718	-0.841	20.527	-0.355	-0.355	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.735	-0.870	24.352	-0.298	-0.298	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.028	-0.009	26.233	0.038	0.038	0.000	0.000	0.000	0.000
53	A	53	CYS	0	-0.092	-0.045	27.263	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.826	-0.906	30.061	-0.053	-0.053	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.009	-0.008	29.698	0.006	0.006	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.922	0.969	29.590	-0.051	-0.051	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.057	-0.042	27.328	0.035	0.035	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.026	0.022	25.419	0.011	0.011	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.022	0.022	24.521	0.009	0.009	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.056	-0.028	24.565	0.056	0.056	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.046	-0.021	20.202	0.075	0.075	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.042	0.028	20.093	0.031	0.031	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.025	-0.006	19.811	0.079	0.079	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.878	0.954	17.932	-0.057	-0.057	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.016	0.010	15.125	0.142	0.142	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.031	0.026	14.757	0.107	0.107	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.052	-0.019	15.276	0.293	0.293	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.902	-0.936	12.917	0.839	0.839	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.054	-0.023	10.822	0.272	0.272	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.091	-0.045	9.895	0.093	0.093	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.890	0.941	8.220	-1.266	-1.266	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.028	-0.044	8.018	-0.327	-0.327	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.004	0.005	13.165	-0.074	-0.074	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.036	-0.009	16.179	-0.038	-0.038	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.069	0.037	18.569	0.073	0.073	0.000	0.000	0.000	0.000
76	A	76	HIS	0	-0.047	-0.035	21.983	0.015	0.015	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.072	0.031	24.310	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	79	SER	0	0.013	0.022	29.485	0.014	0.014	0.000	0.000	0.000	0.000
79	A	80	SER	0	-0.041	-0.018	31.260	0.011	0.011	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.021	-0.016	27.240	0.033	0.033	0.000	0.000	0.000	0.000
81	A	82	THR	0	0.018	-0.026	25.139	0.007	0.007	0.000	0.000	0.000	0.000
82	A	83	GLN	0	0.025	0.020	26.603	-0.021	-0.021	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.011	0.019	28.112	0.013	0.013	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.006	0.004	23.413	0.045	0.045	0.000	0.000	0.000	0.000
85	A	86	SER	0	0.002	-0.022	23.482	0.019	0.019	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.805	-0.877	24.266	-0.079	-0.079	0.000	0.000	0.000	0.000
87	A	88	ILE	0	0.013	0.006	21.495	0.029	0.029	0.000	0.000	0.000	0.000
88	A	89	TYR	0	-0.029	-0.050	18.967	0.052	0.052	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.732	-0.843	20.114	-0.233	-0.233	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.955	-0.973	22.241	0.206	0.206	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.981	-0.995	18.206	0.801	0.801	0.000	0.000	0.000	0.000
92	A	93	GLY	0	-0.026	-0.002	17.618	0.085	0.085	0.000	0.000	0.000	0.000
93	A	94	ILE	0	-0.067	-0.040	14.893	-0.100	-0.100	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.049	-0.013	14.959	-0.073	-0.073	0.000	0.000	0.000	0.000
95	A	96	MET	0	-0.027	-0.003	16.556	-0.064	-0.064	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.003	-0.004	17.611	0.040	0.040	0.000	0.000	0.000	0.000
97	A	98	SER	0	0.026	0.011	20.758	-0.043	-0.043	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.021	0.009	22.835	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.037	0.012	25.569	0.038	0.038	0.000	0.000	0.000	0.000
100	A	101	ALA	0	-0.007	-0.020	28.551	0.006	0.006	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.066	-0.032	31.669	0.046	0.046	0.000	0.000	0.000	0.000
102	A	103	ASN	0	0.033	0.006	32.160	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	104	PRO	0	0.065	0.027	32.735	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.894	-0.957	33.192	-0.197	-0.197	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.036	0.004	26.625	0.015	0.015	0.000	0.000	0.000	0.000
106	A	107	THR	0	0.033	-0.008	27.663	0.021	0.021	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.035	-0.006	29.908	0.033	0.033	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.789	0.884	28.136	0.223	0.223	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.011	0.003	30.552	0.030	0.030	0.000	0.000	0.000	0.000
110	A	111	TYR	0	-0.093	-0.059	25.580	0.019	0.019	0.000	0.000	0.000	0.000
111	A	112	GLN	0	-0.063	-0.051	23.721	-0.103	-0.103	0.000	0.000	0.000	0.000
112	A	113	HIS	0	-0.056	-0.035	18.265	-0.069	-0.069	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.016	0.003	20.195	-0.098	-0.098	0.000	0.000	0.000	0.000
114	A	115	MET	0	-0.027	-0.010	21.274	-0.060	-0.060	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.787	0.898	23.619	0.498	0.498	0.000	0.000	0.000	0.000
116	A	117	THR	0	-0.003	-0.014	22.643	-0.032	-0.032	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.013	0.008	25.560	0.009	0.009	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.005	0.005	29.051	0.018	0.018	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.012	0.006	31.860	0.028	0.028	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.828	-0.911	34.633	-0.367	-0.367	0.000	0.000	0.000	0.000
121	A	122	SER	0	0.009	0.000	38.099	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.027	-0.023	35.741	0.007	0.007	0.000	0.000	0.000	0.000
123	A	124	GLN	0	0.052	0.023	37.878	0.004	0.004	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.008	0.015	40.772	0.009	0.009	0.000	0.000	0.000	0.000
125	A	126	PRO	0	0.002	-0.014	39.391	0.005	0.005	0.000	0.000	0.000	0.000
126	A	127	THR	0	-0.004	-0.008	38.227	0.001	0.001	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.002	0.000	40.762	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.002	-0.007	44.447	0.008	0.008	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.854	0.921	37.254	0.552	0.552	0.000	0.000	0.000	0.000
130	A	131	TYR	0	0.007	-0.007	43.421	0.013	0.013	0.000	0.000	0.000	0.000
131	A	132	ILE	0	-0.003	-0.013	44.817	0.011	0.011	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.038	-0.009	45.968	0.014	0.014	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.924	-0.976	41.674	-0.467	-0.467	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.074	-0.039	45.493	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.065	-0.029	48.033	0.013	0.013	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.871	0.955	48.991	0.362	0.362	0.000	0.000	0.000	0.000
137	A	138	PRO	0	0.009	0.014	52.608	0.009	0.009	0.000	0.000	0.000	0.000
138	A	139	GLN	0	-0.023	-0.020	55.651	0.003	0.003	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.762	0.873	58.741	0.193	0.193	0.000	0.000	0.000	0.000
140	A	141	ILE	0	0.026	0.021	52.984	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	142	ALA	0	-0.016	-0.005	57.034	0.009	0.009	0.000	0.000	0.000	0.000
142	A	143	ILE	0	-0.040	-0.013	51.656	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.025	-0.013	54.709	0.011	0.011	0.000	0.000	0.000	0.000
144	A	145	HIS	0	0.054	0.032	52.798	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.813	-0.922	52.577	-0.203	-0.203	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.826	0.913	54.447	0.164	0.164	0.000	0.000	0.000	0.000
147	A	148	GLN	0	-0.039	-0.009	50.793	0.009	0.009	0.000	0.000	0.000	0.000
148	A	149	GLN	0	-0.009	-0.018	46.597	-0.016	-0.016	0.000	0.000	0.000	0.000
149	A	150	TYR	0	0.005	0.017	42.982	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.070	0.033	46.591	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.814	-0.907	49.522	-0.192	-0.192	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.000	0.004	46.324	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.008	-0.001	42.441	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.023	0.007	46.153	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.794	0.880	48.645	0.198	0.198	0.000	0.000	0.000	0.000
156	A	157	SER	0	0.020	0.024	43.504	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	158	VAL	0	0.012	0.007	45.879	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	159	GLN	0	0.033	0.002	47.500	0.009	0.009	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.933	-0.963	46.754	-0.248	-0.248	0.000	0.000	0.000	0.000
160	A	161	GLY	0	-0.003	-0.003	45.646	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.004	-0.005	46.295	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.867	0.926	49.557	0.216	0.216	0.000	0.000	0.000	0.000
163	A	164	ALA	0	-0.024	-0.004	46.799	0.006	0.006	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.016	-0.001	47.350	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	166	ASN	0	-0.076	-0.035	49.130	0.009	0.009	0.000	0.000	0.000	0.000
166	A	167	ALA	0	0.042	0.027	51.839	0.006	0.006	0.000	0.000	0.000	0.000
167	A	168	ASN	0	-0.031	-0.027	53.662	0.012	0.012	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.023	-0.016	53.246	0.001	0.001	0.000	0.000	0.000	0.000
169	A	170	VAL	0	-0.029	0.002	56.531	0.008	0.008	0.000	0.000	0.000	0.000
170	A	171	PHE	0	-0.034	-0.037	59.271	0.009	0.009	0.000	0.000	0.000	0.000
171	A	172	PHE	0	0.013	0.007	52.407	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	173	ASP	-1	-0.896	-0.961	57.449	-0.153	-0.153	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.003	0.008	57.409	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	175	ILE	0	-0.023	-0.005	57.267	0.009	0.009	0.000	0.000	0.000	0.000
175	A	176	THR	0	-0.001	-0.009	58.865	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	ALA	0	0.054	0.022	55.669	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	178	GLY	0	-0.012	-0.013	57.629	0.008	0.008	0.000	0.000	0.000	0.000
178	A	179	GLU	-1	-0.869	-0.911	59.879	-0.141	-0.141	0.000	0.000	0.000	0.000
179	A	180	LYS	1	0.842	0.903	61.427	0.158	0.158	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.838	-0.885	64.398	-0.144	-0.144	0.000	0.000	0.000	0.000
181	A	182	PHE	0	0.052	0.006	59.805	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	183	SER	0	-0.050	-0.040	65.107	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	184	ALA	0	0.016	0.002	67.971	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.024	0.016	60.357	0.000	0.000	0.000	0.000	0.000	0.000
185	A	186	ILE	0	0.003	0.000	62.669	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.014	-0.001	65.658	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.865	0.947	63.565	0.164	0.164	0.000	0.000	0.000	0.000
188	A	189	LEU	0	0.041	0.011	60.535	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.887	0.953	64.371	0.161	0.161	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.886	0.941	67.275	0.141	0.141	0.000	0.000	0.000	0.000
191	A	192	GLU	-1	-0.910	-0.947	64.609	-0.164	-0.164	0.000	0.000	0.000	0.000
192	A	193	ASN	0	-0.046	-0.017	65.095	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	194	ILE	0	0.012	0.014	59.443	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.772	-0.862	58.331	-0.237	-0.237	0.000	0.000	0.000	0.000
195	A	196	PHE	0	0.030	0.002	50.483	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	197	VAL	0	-0.004	-0.007	55.477	0.009	0.009	0.000	0.000	0.000	0.000
197	A	198	TYR	0	0.057	0.030	46.148	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	199	TYR	0	-0.003	-0.025	52.073	0.017	0.017	0.000	0.000	0.000	0.000
199	A	200	GLY	0	0.012	0.015	49.556	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.036	-0.004	49.977	0.014	0.014	0.000	0.000	0.000	0.000
201	A	202	TYR	0	-0.033	0.000	46.922	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	203	TYR	0	0.056	0.022	50.190	0.004	0.004	0.000	0.000	0.000	0.000
203	A	204	PRO	0	-0.014	-0.004	52.653	0.004	0.004	0.000	0.000	0.000	0.000
204	A	205	GLU	-1	-0.820	-0.910	55.189	-0.191	-0.191	0.000	0.000	0.000	0.000
205	A	206	MET	0	0.021	0.028	52.125	0.008	0.008	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.046	0.020	55.730	0.001	0.001	0.000	0.000	0.000	0.000
207	A	208	GLN	0	-0.063	-0.037	57.515	0.006	0.006	0.000	0.000	0.000	0.000
208	A	209	MET	0	-0.005	0.015	57.406	0.004	0.004	0.000	0.000	0.000	0.000
209	A	210	LEU	0	0.026	0.012	54.902	0.004	0.004	0.000	0.000	0.000	0.000
210	A	211	ARG	1	0.970	0.985	59.535	0.173	0.173	0.000	0.000	0.000	0.000
211	A	212	GLN	0	-0.077	-0.042	62.507	0.010	0.010	0.000	0.000	0.000	0.000
212	A	213	ALA	0	0.037	0.019	61.489	0.005	0.005	0.000	0.000	0.000	0.000
213	A	214	ARG	1	0.852	0.920	57.789	0.235	0.235	0.000	0.000	0.000	0.000
214	A	215	SER	0	-0.056	-0.022	64.133	0.005	0.005	0.000	0.000	0.000	0.000
215	A	216	VAL	0	-0.011	-0.005	67.107	0.006	0.006	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.008	0.001	66.813	0.002	0.002	0.000	0.000	0.000	0.000
217	A	218	LEU	0	-0.045	-0.017	62.900	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	219	LYS	1	0.943	0.956	62.144	0.205	0.205	0.000	0.000	0.000	0.000
219	A	220	THR	0	-0.038	-0.006	58.201	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	221	GLN	0	-0.019	-0.004	52.828	0.002	0.002	0.000	0.000	0.000	0.000
221	A	222	PHE	0	0.017	-0.003	54.523	0.007	0.007	0.000	0.000	0.000	0.000
222	A	223	MET	0	0.007	0.020	45.502	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	224	GLY	0	0.047	0.026	48.988	0.016	0.016	0.000	0.000	0.000	0.000
224	A	225	PRO	0	-0.019	0.007	44.712	-0.016	-0.016	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.803	-0.929	40.128	-0.419	-0.419	0.000	0.000	0.000	0.000
226	A	227	GLY	0	-0.019	-0.003	44.231	0.009	0.009	0.000	0.000	0.000	0.000
227	A	228	VAL	0	-0.022	-0.039	46.814	0.019	0.019	0.000	0.000	0.000	0.000
228	A	229	GLY	0	0.028	0.027	46.631	0.008	0.008	0.000	0.000	0.000	0.000
229	A	230	ASN	0	0.006	0.020	46.816	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	231	ALA	0	0.063	0.023	49.221	0.005	0.005	0.000	0.000	0.000	0.000
231	A	232	SER	0	-0.055	-0.043	50.798	0.011	0.011	0.000	0.000	0.000	0.000
232	A	233	LEU	0	0.000	-0.003	51.786	0.013	0.013	0.000	0.000	0.000	0.000
233	A	234	SER	0	0.030	0.001	54.073	0.009	0.009	0.000	0.000	0.000	0.000
234	A	235	ASN	0	-0.038	-0.006	55.996	0.005	0.005	0.000	0.000	0.000	0.000
235	A	236	ILE	0	-0.067	-0.019	56.383	0.011	0.011	0.000	0.000	0.000	0.000
236	A	237	ALA	0	-0.048	-0.028	57.882	0.008	0.008	0.000	0.000	0.000	0.000
237	A	238	GLY	0	0.012	0.012	59.514	0.006	0.006	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.860	-0.957	58.740	-0.227	-0.227	0.000	0.000	0.000	0.000
239	A	240	ALA	0	-0.095	-0.040	59.347	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	241	ALA	0	0.008	-0.006	54.613	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	242	GLU	-1	-0.830	-0.881	54.481	-0.301	-0.301	0.000	0.000	0.000	0.000
242	A	243	GLY	0	-0.004	0.000	53.261	0.007	0.007	0.000	0.000	0.000	0.000
243	A	244	MET	0	-0.062	-0.002	49.994	0.003	0.003	0.000	0.000	0.000	0.000
244	A	245	LEU	0	0.015	0.002	47.681	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	246	VAL	0	-0.025	-0.023	45.145	0.014	0.014	0.000	0.000	0.000	0.000
246	A	247	THR	0	-0.021	-0.010	41.286	-0.013	-0.013	0.000	0.000	0.000	0.000
247	A	248	MET	0	-0.014	-0.005	40.434	0.023	0.023	0.000	0.000	0.000	0.000
248	A	249	PRO	0	0.038	0.017	34.812	-0.025	-0.025	0.000	0.000	0.000	0.000
249	A	250	LYS	1	0.896	0.959	33.853	0.680	0.680	0.000	0.000	0.000	0.000
250	A	251	ARG	1	0.909	0.943	34.307	0.467	0.467	0.000	0.000	0.000	0.000
251	A	252	TYR	0	0.055	0.019	29.918	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	253	ASP	-1	-0.849	-0.917	31.355	-0.735	-0.735	0.000	0.000	0.000	0.000
253	A	254	GLN	0	-0.037	-0.027	32.591	0.030	0.030	0.000	0.000	0.000	0.000
254	A	255	ASP	-1	-0.863	-0.918	31.144	-0.877	-0.877	0.000	0.000	0.000	0.000
255	A	256	PRO	0	-0.019	-0.023	32.019	-0.038	-0.038	0.000	0.000	0.000	0.000
256	A	257	ALA	0	-0.029	-0.008	28.083	-0.029	-0.029	0.000	0.000	0.000	0.000
257	A	258	ASN	0	-0.036	-0.033	27.265	-0.164	-0.164	0.000	0.000	0.000	0.000
258	A	259	GLN	0	-0.062	-0.043	28.232	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	260	GLY	0	0.037	0.020	26.752	0.014	0.014	0.000	0.000	0.000	0.000
260	A	261	ILE	0	-0.013	0.002	23.356	-0.021	-0.021	0.000	0.000	0.000	0.000
261	A	262	VAL	0	-0.007	-0.005	26.015	0.038	0.038	0.000	0.000	0.000	0.000
262	A	263	ASP	-1	-0.925	-0.964	29.162	-0.803	-0.803	0.000	0.000	0.000	0.000
263	A	264	ALA	0	-0.041	-0.018	24.631	0.040	0.040	0.000	0.000	0.000	0.000
264	A	265	LEU	0	0.011	0.008	25.448	0.035	0.035	0.000	0.000	0.000	0.000
265	A	266	LYS	1	0.961	0.988	28.083	0.785	0.785	0.000	0.000	0.000	0.000
266	A	267	ALA	0	-0.054	-0.016	28.514	0.060	0.060	0.000	0.000	0.000	0.000
267	A	268	ASP	-1	-0.883	-0.934	24.877	-1.049	-1.049	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.825	0.914	28.541	0.667	0.667	0.000	0.000	0.000	0.000
269	A	270	LYS	1	0.827	0.917	23.909	1.088	1.088	0.000	0.000	0.000	0.000
270	A	271	ASP	-1	-0.828	-0.894	30.278	-0.619	-0.619	0.000	0.000	0.000	0.000
271	A	272	PRO	0	-0.017	-0.009	30.253	-0.040	-0.040	0.000	0.000	0.000	0.000
272	A	273	SER	0	-0.005	-0.026	31.160	-0.026	-0.026	0.000	0.000	0.000	0.000
273	A	274	GLY	0	0.024	0.002	31.559	0.016	0.016	0.000	0.000	0.000	0.000
274	A	275	PRO	0	0.013	-0.001	30.125	-0.065	-0.065	0.000	0.000	0.000	0.000
275	A	276	TYR	0	0.014	-0.005	27.611	-0.055	-0.055	0.000	0.000	0.000	0.000
276	A	277	VAL	0	0.019	0.045	25.738	-0.081	-0.081	0.000	0.000	0.000	0.000
277	A	278	TRP	0	-0.004	-0.020	24.653	-0.154	-0.154	0.000	0.000	0.000	0.000
278	A	279	ILE	0	0.007	0.012	24.822	-0.093	-0.093	0.000	0.000	0.000	0.000
279	A	280	THR	0	0.016	0.003	20.814	-0.041	-0.041	0.000	0.000	0.000	0.000
280	A	281	TYR	0	-0.089	-0.054	20.540	-0.200	-0.200	0.000	0.000	0.000	0.000
281	A	282	ALA	0	0.029	0.002	19.938	-0.208	-0.208	0.000	0.000	0.000	0.000
282	A	283	ALA	0	0.009	0.023	20.166	-0.079	-0.079	0.000	0.000	0.000	0.000
283	A	284	VAL	0	0.000	0.002	14.716	-0.152	-0.152	0.000	0.000	0.000	0.000
284	A	285	GLN	0	0.065	0.024	15.620	-0.181	-0.181	0.000	0.000	0.000	0.000
285	A	286	SER	0	-0.010	-0.001	17.159	-0.079	-0.079	0.000	0.000	0.000	0.000
286	A	287	LEU	0	0.017	0.009	12.328	-0.029	-0.029	0.000	0.000	0.000	0.000
287	A	288	ALA	0	-0.012	0.000	12.218	-0.296	-0.296	0.000	0.000	0.000	0.000
288	A	289	THR	0	0.022	-0.010	13.073	-0.171	-0.171	0.000	0.000	0.000	0.000
289	A	290	ALA	0	0.033	0.030	14.884	0.033	0.033	0.000	0.000	0.000	0.000
290	A	291	LEU	0	0.015	0.029	8.659	0.009	0.009	0.000	0.000	0.000	0.000
291	A	292	GLU	-1	-0.966	-0.997	10.725	-4.506	-4.506	0.000	0.000	0.000	0.000
292	A	293	ARG	1	0.750	0.841	12.438	1.769	1.769	0.000	0.000	0.000	0.000
293	A	294	THR	0	-0.044	-0.036	13.552	0.184	0.184	0.000	0.000	0.000	0.000
294	A	295	GLY	0	-0.054	-0.030	10.437	0.198	0.198	0.000	0.000	0.000	0.000
295	A	296	SER	0	-0.012	0.000	10.315	0.146	0.146	0.000	0.000	0.000	0.000
296	A	297	ASP	-1	-0.789	-0.889	7.653	0.135	0.135	0.000	0.000	0.000	0.000
297	A	298	GLU	-1	-0.815	-0.892	9.899	-0.023	-0.023	0.000	0.000	0.000	0.000
298	A	299	PRO	0	0.046	0.009	12.685	-0.307	-0.307	0.000	0.000	0.000	0.000
299	A	300	LEU	0	0.067	0.030	14.740	-0.148	-0.148	0.000	0.000	0.000	0.000
300	A	301	ALA	0	-0.073	-0.039	15.193	-0.013	-0.013	0.000	0.000	0.000	0.000
301	A	302	LEU	0	0.001	0.010	12.075	-0.081	-0.081	0.000	0.000	0.000	0.000
302	A	303	VAL	0	0.050	0.019	16.375	-0.022	-0.022	0.000	0.000	0.000	0.000
303	A	304	LYS	1	0.805	0.897	18.975	0.553	0.553	0.000	0.000	0.000	0.000
304	A	305	ASP	-1	-0.789	-0.855	18.079	-1.633	-1.633	0.000	0.000	0.000	0.000
305	A	306	LEU	0	-0.036	-0.014	17.891	0.032	0.032	0.000	0.000	0.000	0.000
306	A	307	LYS	1	0.830	0.936	21.227	0.595	0.595	0.000	0.000	0.000	0.000
307	A	308	ALA	0	-0.058	-0.009	23.629	0.062	0.062	0.000	0.000	0.000	0.000
308	A	309	ASN	0	-0.075	-0.058	20.922	0.124	0.124	0.000	0.000	0.000	0.000
309	A	310	GLY	0	0.035	0.035	23.593	-0.051	-0.051	0.000	0.000	0.000	0.000
310	A	311	ALA	0	0.014	-0.002	20.414	-0.172	-0.172	0.000	0.000	0.000	0.000
311	A	312	ASN	0	-0.026	-0.006	21.665	0.215	0.215	0.000	0.000	0.000	0.000
312	A	313	THR	0	-0.030	-0.024	21.577	-0.137	-0.137	0.000	0.000	0.000	0.000
313	A	314	VAL	0	0.010	0.008	23.230	0.092	0.092	0.000	0.000	0.000	0.000
314	A	315	ILE	0	-0.030	-0.001	25.585	0.095	0.095	0.000	0.000	0.000	0.000
315	A	316	GLY	0	0.007	0.010	27.236	0.090	0.090	0.000	0.000	0.000	0.000
316	A	317	PRO	0	-0.038	-0.014	26.260	-0.090	-0.090	0.000	0.000	0.000	0.000
317	A	318	LEU	0	-0.017	0.002	23.699	0.096	0.096	0.000	0.000	0.000	0.000
318	A	319	ASN	0	0.034	0.001	25.466	-0.077	-0.077	0.000	0.000	0.000	0.000
319	A	320	TRP	0	0.024	0.012	22.160	0.022	0.022	0.000	0.000	0.000	0.000
320	A	321	ASP	-1	-0.843	-0.926	27.493	-0.480	-0.480	0.000	0.000	0.000	0.000
321	A	322	GLU	-1	-0.873	-0.964	27.893	-0.545	-0.545	0.000	0.000	0.000	0.000
322	A	323	LYS	1	0.813	0.894	28.423	0.343	0.343	0.000	0.000	0.000	0.000
323	A	324	GLY	0	0.062	0.047	25.922	0.004	0.004	0.000	0.000	0.000	0.000
324	A	325	ASP	-1	-0.815	-0.870	26.562	-0.524	-0.524	0.000	0.000	0.000	0.000
325	A	326	LEU	0	-0.030	-0.016	26.382	-0.026	-0.026	0.000	0.000	0.000	0.000
326	A	327	LYS	1	0.860	0.917	29.608	0.693	0.693	0.000	0.000	0.000	0.000
327	A	328	GLY	0	-0.026	-0.020	31.713	-0.029	-0.029	0.000	0.000	0.000	0.000
328	A	329	PHE	0	-0.004	0.006	29.689	0.000	0.000	0.000	0.000	0.000	0.000
329	A	330	ASP	-1	-0.815	-0.872	32.894	-0.528	-0.528	0.000	0.000	0.000	0.000
330	A	331	PHE	0	0.024	0.012	34.865	-0.032	-0.032	0.000	0.000	0.000	0.000
331	A	332	GLY	0	-0.019	-0.020	37.133	-0.012	-0.012	0.000	0.000	0.000	0.000
332	A	333	VAL	0	-0.016	-0.013	38.887	0.024	0.024	0.000	0.000	0.000	0.000
333	A	334	PHE	0	-0.023	-0.018	39.198	-0.016	-0.016	0.000	0.000	0.000	0.000
334	A	335	GLN	0	0.026	0.022	44.834	0.019	0.019	0.000	0.000	0.000	0.000
335	A	336	TRP	0	-0.022	-0.019	46.512	-0.015	-0.015	0.000	0.000	0.000	0.000
336	A	337	HIS	1	0.830	0.881	49.554	0.336	0.336	0.000	0.000	0.000	0.000
337	A	338	ALA	0	0.022	0.010	53.044	0.003	0.003	0.000	0.000	0.000	0.000
338	A	339	ASP	-1	-0.849	-0.902	52.769	-0.296	-0.296	0.000	0.000	0.000	0.000
339	A	340	GLY	0	-0.035	-0.010	51.849	0.001	0.001	0.000	0.000	0.000	0.000
340	A	341	SER	0	-0.076	-0.053	48.561	-0.018	-0.018	0.000	0.000	0.000	0.000
341	A	342	SER	0	0.022	0.000	45.196	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	343	THR	0	0.012	0.024	45.019	-0.014	-0.014	0.000	0.000	0.000	0.000
343	A	344	LYS	0	-0.010	0.000	36.966	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	345	ALA	-1	-0.878	-0.913	42.888	-0.398	-0.398	0.000	0.000	0.000	0.000

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