FMO DATABASE

FMODB ID: Q48MY

Calculation Name: 2PHZ-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2PHZ

Chain ID: A

ChEMBL ID:

UniProt ID: P40409

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	277
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3811713.244652
FMO2-HF: Nuclear repulsion	3703407.635157
FMO2-HF: Total energy	-108305.609495
FMO2-MP2: Total energy	-108623.820035

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:20:LYS)

Summations of interaction energy for fragment #1(A:20:LYS)

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.
-250.209	-244.883	13.841	-9.501	-9.663	-0.105

Interaction energy analysis for fragmet #1(A:20:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.761 / q_NPA : 1.868

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	22	ILE	0	0.003	0.009	3.488	-4.506	-2.457	0.020	-0.846	-1.222	-0.003
11	A	30	GLU	-1	-0.902	-0.955	2.903	-96.666	-95.634	0.056	-0.334	-0.753	-0.004
12	A	31	VAL	0	0.049	0.026	2.765	10.332	11.486	0.042	-0.503	-0.693	-0.002
13	A	32	THR	0	0.002	0.008	1.780	-61.792	-62.355	10.605	-6.200	-3.842	-0.079
14	A	33	VAL	0	0.007	0.021	2.225	8.287	8.664	3.103	-0.983	-2.497	-0.012
15	A	34	PRO	0	-0.065	-0.044	3.340	-22.260	-20.983	0.015	-0.635	-0.656	-0.005
4	A	23	GLU	-1	-0.815	-0.886	5.917	-49.088	-49.088	0.000	0.000	0.000	0.000
5	A	24	TYR	0	-0.055	-0.055	9.341	1.139	1.139	0.000	0.000	0.000	0.000
6	A	25	LEU	0	-0.027	-0.021	12.181	0.759	0.759	0.000	0.000	0.000	0.000
7	A	26	ASP	-1	-0.900	-0.938	15.251	-31.611	-31.611	0.000	0.000	0.000	0.000
8	A	27	LYS	1	0.870	0.944	12.349	43.641	43.641	0.000	0.000	0.000	0.000
9	A	28	THR	0	-0.017	-0.025	7.922	-1.306	-1.306	0.000	0.000	0.000	0.000
10	A	29	TYR	0	-0.011	-0.002	8.098	5.050	5.050	0.000	0.000	0.000	0.000
16	A	35	THR	0	-0.055	-0.061	6.844	1.514	1.514	0.000	0.000	0.000	0.000
17	A	36	ASP	-1	-0.845	-0.926	9.605	-42.671	-42.671	0.000	0.000	0.000	0.000
18	A	37	LYS	1	0.840	0.938	11.400	50.912	50.912	0.000	0.000	0.000	0.000
19	A	38	ILE	0	-0.024	-0.026	10.935	-1.724	-1.724	0.000	0.000	0.000	0.000
20	A	39	ALA	0	0.044	0.017	13.218	2.837	2.837	0.000	0.000	0.000	0.000
21	A	40	ILE	0	-0.024	-0.012	15.958	-0.693	-0.693	0.000	0.000	0.000	0.000
22	A	41	THR	0	0.024	0.020	17.924	1.964	1.964	0.000	0.000	0.000	0.000
23	A	42	GLY	0	0.100	0.043	20.306	-0.589	-0.589	0.000	0.000	0.000	0.000
24	A	43	SER	0	-0.085	-0.033	18.845	0.508	0.508	0.000	0.000	0.000	0.000
25	A	44	VAL	0	0.038	-0.008	20.735	-0.558	-0.558	0.000	0.000	0.000	0.000
26	A	45	GLU	-1	-0.807	-0.895	20.347	-25.980	-25.980	0.000	0.000	0.000	0.000
27	A	46	SER	0	0.064	0.014	16.731	-0.921	-0.921	0.000	0.000	0.000	0.000
28	A	47	MET	0	-0.016	0.014	18.402	-1.260	-1.260	0.000	0.000	0.000	0.000
29	A	48	GLU	-1	-0.737	-0.813	21.003	-22.575	-22.575	0.000	0.000	0.000	0.000
30	A	49	ASP	-1	-0.873	-0.955	17.470	-30.294	-30.294	0.000	0.000	0.000	0.000
31	A	50	ALA	0	0.009	-0.004	17.682	-0.632	-0.632	0.000	0.000	0.000	0.000
32	A	51	LYS	1	0.811	0.897	18.615	23.162	23.162	0.000	0.000	0.000	0.000
33	A	52	LEU	0	-0.064	-0.020	20.749	0.733	0.733	0.000	0.000	0.000	0.000
34	A	53	LEU	0	-0.029	-0.027	14.322	0.003	0.003	0.000	0.000	0.000	0.000
35	A	54	ASP	-1	-0.860	-0.916	17.594	-31.480	-31.480	0.000	0.000	0.000	0.000
36	A	55	VAL	0	-0.043	-0.022	14.566	-1.498	-1.498	0.000	0.000	0.000	0.000
37	A	56	HIS	1	0.815	0.866	17.240	30.501	30.501	0.000	0.000	0.000	0.000
38	A	57	PRO	0	-0.034	0.005	16.310	-1.140	-1.140	0.000	0.000	0.000	0.000
39	A	58	GLN	0	0.069	0.025	15.632	-0.052	-0.052	0.000	0.000	0.000	0.000
40	A	59	GLY	0	0.009	0.003	17.482	1.744	1.744	0.000	0.000	0.000	0.000
41	A	60	ALA	0	0.001	-0.004	18.845	-1.163	-1.163	0.000	0.000	0.000	0.000
42	A	61	ILE	0	-0.029	0.003	21.630	0.764	0.764	0.000	0.000	0.000	0.000
43	A	62	SER	0	-0.047	-0.038	24.226	0.105	0.105	0.000	0.000	0.000	0.000
44	A	63	PHE	0	-0.037	-0.044	26.226	-0.068	-0.068	0.000	0.000	0.000	0.000
45	A	64	SER	0	0.023	0.007	30.867	0.327	0.327	0.000	0.000	0.000	0.000
46	A	65	GLY	0	-0.011	0.001	31.734	0.381	0.381	0.000	0.000	0.000	0.000
47	A	66	LYS	1	0.921	0.971	31.347	17.639	17.639	0.000	0.000	0.000	0.000
48	A	67	PHE	0	0.072	0.026	24.891	-0.194	-0.194	0.000	0.000	0.000	0.000
49	A	68	PRO	0	-0.006	-0.007	28.784	0.609	0.609	0.000	0.000	0.000	0.000
50	A	69	ASP	-1	-0.796	-0.888	29.998	-18.849	-18.849	0.000	0.000	0.000	0.000
51	A	70	MET	0	-0.043	0.000	27.381	-0.324	-0.324	0.000	0.000	0.000	0.000
52	A	71	PHE	0	0.041	0.002	24.379	-0.815	-0.815	0.000	0.000	0.000	0.000
53	A	72	LYS	1	0.867	0.937	25.937	18.634	18.634	0.000	0.000	0.000	0.000
54	A	73	ASP	-1	-0.856	-0.902	25.623	-24.106	-24.106	0.000	0.000	0.000	0.000
55	A	74	ILE	0	-0.043	-0.027	21.131	-0.813	-0.813	0.000	0.000	0.000	0.000
56	A	75	THR	0	-0.012	-0.037	21.881	-0.927	-0.927	0.000	0.000	0.000	0.000
57	A	76	ASP	-1	-0.829	-0.887	23.430	-26.915	-26.915	0.000	0.000	0.000	0.000
58	A	77	LYS	1	0.849	0.916	20.018	28.080	28.080	0.000	0.000	0.000	0.000
59	A	78	ALA	0	-0.011	0.016	21.028	-1.104	-1.104	0.000	0.000	0.000	0.000
60	A	79	GLU	-1	-0.848	-0.926	21.649	-22.566	-22.566	0.000	0.000	0.000	0.000
61	A	80	PRO	0	-0.051	-0.042	22.524	-0.894	-0.894	0.000	0.000	0.000	0.000
62	A	81	THR	0	-0.036	-0.043	19.539	0.510	0.510	0.000	0.000	0.000	0.000
63	A	82	GLY	0	0.001	0.006	22.694	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	83	GLU	-1	-0.713	-0.822	25.807	-20.434	-20.434	0.000	0.000	0.000	0.000
65	A	84	LYS	1	0.898	0.947	26.038	20.776	20.776	0.000	0.000	0.000	0.000
66	A	85	MET	0	-0.048	-0.035	25.962	-0.816	-0.816	0.000	0.000	0.000	0.000
67	A	86	GLU	-1	-0.961	-0.972	27.217	-19.132	-19.132	0.000	0.000	0.000	0.000
68	A	87	PRO	0	-0.024	-0.003	22.367	-0.120	-0.120	0.000	0.000	0.000	0.000
69	A	88	ASN	0	0.025	-0.007	24.116	-0.051	-0.051	0.000	0.000	0.000	0.000
70	A	89	ILE	0	0.013	-0.020	21.243	-0.691	-0.691	0.000	0.000	0.000	0.000
71	A	90	GLU	-1	-0.903	-0.931	21.942	-22.435	-22.435	0.000	0.000	0.000	0.000
72	A	91	LYS	1	1.016	1.003	23.145	21.771	21.771	0.000	0.000	0.000	0.000
73	A	92	ILE	0	-0.017	-0.010	17.349	-1.084	-1.084	0.000	0.000	0.000	0.000
74	A	93	LEU	0	-0.010	-0.006	18.130	-1.790	-1.790	0.000	0.000	0.000	0.000
75	A	94	GLU	-1	-0.982	-0.980	19.616	-25.371	-25.371	0.000	0.000	0.000	0.000
76	A	95	MET	0	-0.035	-0.008	17.300	-1.190	-1.190	0.000	0.000	0.000	0.000
77	A	96	LYS	1	0.833	0.934	15.278	29.101	29.101	0.000	0.000	0.000	0.000
78	A	97	PRO	0	0.017	0.014	12.867	-2.001	-2.001	0.000	0.000	0.000	0.000
79	A	98	ASP	-1	-0.813	-0.876	7.537	-59.911	-59.911	0.000	0.000	0.000	0.000
80	A	99	VAL	0	-0.054	-0.039	8.152	-4.608	-4.608	0.000	0.000	0.000	0.000
81	A	100	ILE	0	-0.010	0.008	10.037	3.375	3.375	0.000	0.000	0.000	0.000
82	A	101	LEU	0	-0.030	-0.008	11.695	-0.733	-0.733	0.000	0.000	0.000	0.000
83	A	102	ALA	0	0.074	0.040	14.993	2.425	2.425	0.000	0.000	0.000	0.000
84	A	103	SER	0	0.003	0.007	17.836	0.076	0.076	0.000	0.000	0.000	0.000
85	A	104	THR	0	0.009	-0.024	19.685	0.130	0.130	0.000	0.000	0.000	0.000
86	A	105	LYS	1	0.775	0.879	21.912	25.795	25.795	0.000	0.000	0.000	0.000
87	A	106	PHE	0	-0.017	0.001	20.977	0.966	0.966	0.000	0.000	0.000	0.000
88	A	107	PRO	0	0.032	0.020	23.781	-0.390	-0.390	0.000	0.000	0.000	0.000
89	A	108	GLU	-1	-0.827	-0.930	21.451	-27.607	-27.607	0.000	0.000	0.000	0.000
90	A	109	LYS	1	0.955	0.976	22.574	19.944	19.944	0.000	0.000	0.000	0.000
91	A	110	THR	0	-0.042	-0.021	22.823	0.080	0.080	0.000	0.000	0.000	0.000
92	A	111	LEU	0	0.043	0.031	18.565	-0.769	-0.769	0.000	0.000	0.000	0.000
93	A	112	GLN	0	0.003	0.002	18.637	-0.866	-0.866	0.000	0.000	0.000	0.000
94	A	113	LYS	1	0.959	0.989	19.632	23.452	23.452	0.000	0.000	0.000	0.000
95	A	114	ILE	0	-0.012	0.004	16.745	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	115	SER	0	-0.026	-0.027	15.348	-1.691	-1.691	0.000	0.000	0.000	0.000
97	A	116	THR	0	-0.101	-0.053	15.531	-1.165	-1.165	0.000	0.000	0.000	0.000
98	A	117	ALA	0	0.008	0.002	16.542	0.132	0.132	0.000	0.000	0.000	0.000
99	A	118	GLY	0	0.053	0.028	12.305	-0.995	-0.995	0.000	0.000	0.000	0.000
100	A	119	THR	0	-0.036	-0.016	7.266	3.998	3.998	0.000	0.000	0.000	0.000
101	A	120	THR	0	0.000	0.002	10.245	0.398	0.398	0.000	0.000	0.000	0.000
102	A	121	ILE	0	-0.004	-0.008	8.790	-0.817	-0.817	0.000	0.000	0.000	0.000
103	A	122	PRO	0	-0.027	-0.015	13.252	1.354	1.354	0.000	0.000	0.000	0.000
104	A	123	VAL	0	-0.002	0.004	14.795	-0.125	-0.125	0.000	0.000	0.000	0.000
105	A	124	SER	0	0.015	-0.016	17.206	2.247	2.247	0.000	0.000	0.000	0.000
106	A	125	HIS	0	0.031	0.027	20.029	-0.784	-0.784	0.000	0.000	0.000	0.000
107	A	126	ILE	0	-0.019	0.001	22.926	1.249	1.249	0.000	0.000	0.000	0.000
108	A	127	SER	0	0.031	0.015	23.267	-0.460	-0.460	0.000	0.000	0.000	0.000
109	A	128	SER	0	0.012	0.003	24.538	-0.141	-0.141	0.000	0.000	0.000	0.000
110	A	129	ASN	0	0.008	0.012	19.014	0.257	0.257	0.000	0.000	0.000	0.000
111	A	130	TRP	0	0.021	0.008	18.994	-1.948	-1.948	0.000	0.000	0.000	0.000
112	A	131	LYS	1	0.855	0.932	18.813	24.917	24.917	0.000	0.000	0.000	0.000
113	A	132	GLU	-1	-0.793	-0.899	15.311	-31.929	-31.929	0.000	0.000	0.000	0.000
114	A	133	ASN	0	-0.006	0.015	14.145	-3.690	-3.690	0.000	0.000	0.000	0.000
115	A	134	MET	0	0.014	0.024	14.483	-2.595	-2.595	0.000	0.000	0.000	0.000
116	A	135	MET	0	-0.021	-0.026	11.882	-2.426	-2.426	0.000	0.000	0.000	0.000
117	A	136	LEU	0	-0.002	0.013	9.089	-4.368	-4.368	0.000	0.000	0.000	0.000
118	A	137	LEU	0	0.035	0.018	9.628	-4.566	-4.566	0.000	0.000	0.000	0.000
119	A	138	ALA	0	0.009	0.016	11.180	-1.736	-1.736	0.000	0.000	0.000	0.000
120	A	139	GLN	0	-0.031	-0.018	6.339	-6.847	-6.847	0.000	0.000	0.000	0.000
121	A	140	LEU	0	-0.022	-0.004	6.098	-9.016	-9.016	0.000	0.000	0.000	0.000
122	A	141	THR	0	-0.005	-0.025	7.550	-1.301	-1.301	0.000	0.000	0.000	0.000
123	A	142	GLY	0	-0.008	0.020	8.113	1.427	1.427	0.000	0.000	0.000	0.000
124	A	143	LYS	1	0.821	0.914	8.904	41.140	41.140	0.000	0.000	0.000	0.000
125	A	144	GLU	-1	-0.857	-0.947	8.292	-55.144	-55.144	0.000	0.000	0.000	0.000
126	A	145	LYS	1	0.929	0.948	12.114	44.816	44.816	0.000	0.000	0.000	0.000
127	A	146	LYS	1	0.918	0.988	15.076	32.370	32.370	0.000	0.000	0.000	0.000
128	A	147	ALA	0	0.089	0.037	14.694	1.798	1.798	0.000	0.000	0.000	0.000
129	A	148	LYS	1	0.910	0.950	13.362	41.050	41.050	0.000	0.000	0.000	0.000
130	A	149	LYS	1	0.797	0.889	17.836	25.818	25.818	0.000	0.000	0.000	0.000
131	A	150	ILE	0	0.018	0.006	18.920	1.234	1.234	0.000	0.000	0.000	0.000
132	A	151	ILE	0	-0.039	-0.017	17.821	1.086	1.086	0.000	0.000	0.000	0.000
133	A	152	ALA	0	0.028	0.010	21.814	1.064	1.064	0.000	0.000	0.000	0.000
134	A	153	ASP	-1	-0.799	-0.874	23.727	-22.877	-22.877	0.000	0.000	0.000	0.000
135	A	154	TYR	0	-0.044	-0.044	25.064	0.921	0.921	0.000	0.000	0.000	0.000
136	A	155	GLU	-1	-0.852	-0.940	23.613	-24.061	-24.061	0.000	0.000	0.000	0.000
137	A	156	GLN	0	-0.026	-0.012	27.572	1.189	1.189	0.000	0.000	0.000	0.000
138	A	157	ASP	-1	-0.850	-0.930	29.656	-19.553	-19.553	0.000	0.000	0.000	0.000
139	A	158	LEU	0	-0.003	-0.002	29.747	0.746	0.746	0.000	0.000	0.000	0.000
140	A	159	LYS	1	0.914	0.965	31.736	19.005	19.005	0.000	0.000	0.000	0.000
141	A	160	GLU	-1	-0.843	-0.910	33.531	-16.667	-16.667	0.000	0.000	0.000	0.000
142	A	161	ILE	0	-0.004	-0.001	33.699	0.609	0.609	0.000	0.000	0.000	0.000
143	A	162	LYS	1	0.822	0.896	34.291	17.740	17.740	0.000	0.000	0.000	0.000
144	A	163	THR	0	-0.132	-0.068	37.634	0.357	0.357	0.000	0.000	0.000	0.000
145	A	164	LYS	1	0.865	0.919	37.835	16.645	16.645	0.000	0.000	0.000	0.000
146	A	165	ILE	0	-0.001	0.022	38.690	0.288	0.288	0.000	0.000	0.000	0.000
147	A	166	ASN	0	0.028	0.012	42.452	0.188	0.188	0.000	0.000	0.000	0.000
148	A	167	ASP	-1	-0.797	-0.918	45.626	-13.531	-13.531	0.000	0.000	0.000	0.000
149	A	168	LYS	1	0.944	0.979	47.245	12.076	12.076	0.000	0.000	0.000	0.000
150	A	169	ALA	0	0.023	0.012	44.261	0.092	0.092	0.000	0.000	0.000	0.000
151	A	170	LYS	1	0.851	0.937	41.788	13.905	13.905	0.000	0.000	0.000	0.000
152	A	171	ASP	-1	-0.924	-0.965	43.320	-13.670	-13.670	0.000	0.000	0.000	0.000
153	A	172	SER	0	-0.115	-0.051	44.773	0.198	0.198	0.000	0.000	0.000	0.000
154	A	173	LYS	1	0.868	0.932	44.787	12.531	12.531	0.000	0.000	0.000	0.000
155	A	174	ALA	0	0.021	0.016	41.825	0.166	0.166	0.000	0.000	0.000	0.000
156	A	175	LEU	0	-0.001	0.004	41.867	-0.156	-0.156	0.000	0.000	0.000	0.000
157	A	176	VAL	0	-0.005	0.008	36.611	-0.040	-0.040	0.000	0.000	0.000	0.000
158	A	177	ILE	0	-0.022	-0.011	39.865	0.068	0.068	0.000	0.000	0.000	0.000
159	A	178	ARG	1	0.847	0.937	32.558	17.650	17.650	0.000	0.000	0.000	0.000
160	A	179	ILE	0	-0.014	0.000	39.931	0.301	0.301	0.000	0.000	0.000	0.000
161	A	180	ARG	1	0.803	0.877	33.444	17.051	17.051	0.000	0.000	0.000	0.000
162	A	181	GLN	0	0.022	0.007	41.284	0.008	0.008	0.000	0.000	0.000	0.000
163	A	182	GLY	0	0.029	0.007	44.187	0.374	0.374	0.000	0.000	0.000	0.000
164	A	183	ASN	0	-0.100	-0.041	44.538	0.242	0.242	0.000	0.000	0.000	0.000
165	A	184	ILE	0	0.037	0.012	44.230	-0.285	-0.285	0.000	0.000	0.000	0.000
166	A	185	TYR	0	-0.011	-0.008	40.062	0.073	0.073	0.000	0.000	0.000	0.000
167	A	186	ILE	0	0.011	0.008	40.194	-0.088	-0.088	0.000	0.000	0.000	0.000
168	A	187	TYR	0	-0.013	-0.041	35.022	-0.261	-0.261	0.000	0.000	0.000	0.000
169	A	188	PRO	0	0.042	0.019	34.612	0.180	0.180	0.000	0.000	0.000	0.000
170	A	189	GLU	-1	-0.806	-0.884	35.194	-16.453	-16.453	0.000	0.000	0.000	0.000
171	A	190	GLN	0	-0.027	-0.017	30.668	-0.624	-0.624	0.000	0.000	0.000	0.000
172	A	191	VAL	0	-0.014	-0.012	30.257	-0.845	-0.845	0.000	0.000	0.000	0.000
173	A	192	TYR	0	0.030	0.006	30.627	0.409	0.409	0.000	0.000	0.000	0.000
174	A	193	PHE	0	0.049	0.017	30.943	-0.426	-0.426	0.000	0.000	0.000	0.000
175	A	194	ASN	0	-0.041	-0.008	32.755	0.255	0.255	0.000	0.000	0.000	0.000
176	A	195	SER	0	0.017	0.005	28.584	0.216	0.216	0.000	0.000	0.000	0.000
177	A	196	THR	0	0.009	0.010	29.972	-0.422	-0.422	0.000	0.000	0.000	0.000
178	A	197	LEU	0	-0.013	-0.004	32.052	0.235	0.235	0.000	0.000	0.000	0.000
179	A	198	TYR	0	-0.030	-0.046	35.350	0.280	0.280	0.000	0.000	0.000	0.000
180	A	199	GLY	0	-0.018	-0.001	32.453	0.100	0.100	0.000	0.000	0.000	0.000
181	A	200	ASP	-1	-0.801	-0.857	29.202	-20.981	-20.981	0.000	0.000	0.000	0.000
182	A	201	LEU	0	0.004	-0.009	32.246	0.250	0.250	0.000	0.000	0.000	0.000
183	A	202	GLY	0	-0.031	-0.004	35.596	0.329	0.329	0.000	0.000	0.000	0.000
184	A	203	LEU	0	0.024	0.037	37.779	0.333	0.333	0.000	0.000	0.000	0.000
185	A	204	LYS	1	0.924	0.951	39.722	13.555	13.555	0.000	0.000	0.000	0.000
186	A	205	ALA	0	0.026	0.022	39.076	0.189	0.189	0.000	0.000	0.000	0.000
187	A	206	PRO	0	-0.004	-0.011	41.164	0.264	0.264	0.000	0.000	0.000	0.000
188	A	207	ASN	0	0.021	0.008	43.051	-0.462	-0.462	0.000	0.000	0.000	0.000
189	A	208	GLU	-1	-0.826	-0.934	44.164	-13.465	-13.465	0.000	0.000	0.000	0.000
190	A	209	VAL	0	-0.047	-0.012	38.529	-0.220	-0.220	0.000	0.000	0.000	0.000
191	A	210	LYS	1	0.817	0.894	39.298	14.881	14.881	0.000	0.000	0.000	0.000
192	A	211	ALA	0	-0.007	0.012	40.545	-0.169	-0.169	0.000	0.000	0.000	0.000
193	A	212	ALA	0	-0.008	0.003	39.526	-0.035	-0.035	0.000	0.000	0.000	0.000
194	A	213	LYS	1	0.936	0.957	37.185	14.678	14.678	0.000	0.000	0.000	0.000
195	A	214	ALA	0	-0.004	-0.007	35.305	-0.564	-0.564	0.000	0.000	0.000	0.000
196	A	215	GLN	0	0.017	0.034	36.144	-0.186	-0.186	0.000	0.000	0.000	0.000
197	A	216	GLU	-1	-0.871	-0.926	37.635	-14.081	-14.081	0.000	0.000	0.000	0.000
198	A	217	LEU	0	0.007	0.009	41.308	0.014	0.014	0.000	0.000	0.000	0.000
199	A	218	SER	0	-0.034	-0.025	44.510	0.312	0.312	0.000	0.000	0.000	0.000
200	A	219	SER	0	-0.002	-0.037	46.577	-0.010	-0.010	0.000	0.000	0.000	0.000
201	A	220	LEU	0	0.023	0.018	49.716	-0.114	-0.114	0.000	0.000	0.000	0.000
202	A	221	GLU	-1	-0.826	-0.894	52.034	-11.719	-11.719	0.000	0.000	0.000	0.000
203	A	222	LYS	1	0.940	0.967	47.130	13.124	13.124	0.000	0.000	0.000	0.000
204	A	223	LEU	0	-0.024	-0.006	46.613	-0.105	-0.105	0.000	0.000	0.000	0.000
205	A	224	SER	0	-0.021	-0.021	50.235	0.027	0.027	0.000	0.000	0.000	0.000
206	A	225	GLU	-1	-0.978	-0.978	51.654	-11.968	-11.968	0.000	0.000	0.000	0.000
207	A	226	MET	0	-0.093	-0.050	46.049	-0.142	-0.142	0.000	0.000	0.000	0.000
208	A	227	ASN	0	0.054	0.030	50.431	-0.149	-0.149	0.000	0.000	0.000	0.000
209	A	228	PRO	0	-0.013	0.000	46.580	0.020	0.020	0.000	0.000	0.000	0.000
210	A	229	ASP	-1	-0.850	-0.928	47.568	-12.383	-12.383	0.000	0.000	0.000	0.000
211	A	230	HIS	0	0.023	0.013	44.314	0.036	0.036	0.000	0.000	0.000	0.000
212	A	231	ILE	0	-0.025	-0.015	43.955	-0.103	-0.103	0.000	0.000	0.000	0.000
213	A	232	PHE	0	0.028	0.022	39.146	0.049	0.049	0.000	0.000	0.000	0.000
214	A	233	VAL	0	-0.007	-0.012	41.244	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	234	GLN	0	-0.035	-0.014	35.202	0.215	0.215	0.000	0.000	0.000	0.000
216	A	235	PHE	0	0.027	0.003	39.192	0.068	0.068	0.000	0.000	0.000	0.000
217	A	236	SER	0	0.051	0.024	36.555	-0.046	-0.046	0.000	0.000	0.000	0.000
218	A	237	ASP	-1	-0.838	-0.925	39.143	-14.649	-14.649	0.000	0.000	0.000	0.000
219	A	238	ASP	-1	-0.948	-0.972	35.989	-16.924	-16.924	0.000	0.000	0.000	0.000
220	A	239	GLU	-1	-0.826	-0.880	34.968	-17.481	-17.481	0.000	0.000	0.000	0.000
221	A	240	ASN	0	-0.070	-0.080	39.253	0.476	0.476	0.000	0.000	0.000	0.000
222	A	241	ALA	0	0.044	0.045	42.560	0.358	0.358	0.000	0.000	0.000	0.000
223	A	242	ASP	-1	-0.916	-0.954	44.318	-13.436	-13.436	0.000	0.000	0.000	0.000
224	A	243	LYS	1	0.834	0.910	46.819	13.141	13.141	0.000	0.000	0.000	0.000
225	A	244	PRO	0	0.047	0.039	46.696	-0.132	-0.132	0.000	0.000	0.000	0.000
226	A	245	ASP	-1	-0.890	-0.949	47.759	-12.216	-12.216	0.000	0.000	0.000	0.000
227	A	246	ALA	0	0.001	0.010	47.464	0.117	0.117	0.000	0.000	0.000	0.000
228	A	247	LEU	0	0.016	0.010	44.897	0.107	0.107	0.000	0.000	0.000	0.000
229	A	248	LYS	1	0.898	0.943	48.361	12.309	12.309	0.000	0.000	0.000	0.000
230	A	249	ASP	-1	-0.827	-0.940	51.506	-11.395	-11.395	0.000	0.000	0.000	0.000
231	A	250	LEU	0	-0.039	-0.012	48.291	0.240	0.240	0.000	0.000	0.000	0.000
232	A	251	GLU	-1	-0.848	-0.931	48.754	-12.539	-12.539	0.000	0.000	0.000	0.000
233	A	252	LYS	1	0.818	0.907	52.779	11.588	11.588	0.000	0.000	0.000	0.000
234	A	253	ASN	0	0.033	0.028	55.470	0.368	0.368	0.000	0.000	0.000	0.000
235	A	254	PRO	0	0.015	-0.009	57.146	-0.090	-0.090	0.000	0.000	0.000	0.000
236	A	255	ILE	0	0.041	0.025	55.919	0.006	0.006	0.000	0.000	0.000	0.000
237	A	256	TRP	0	0.075	0.052	47.462	-0.100	-0.100	0.000	0.000	0.000	0.000
238	A	257	LYS	1	0.876	0.928	54.563	10.798	10.798	0.000	0.000	0.000	0.000
239	A	258	SER	0	-0.062	-0.031	56.837	0.120	0.120	0.000	0.000	0.000	0.000
240	A	259	LEU	0	0.030	0.024	51.042	0.055	0.055	0.000	0.000	0.000	0.000
241	A	260	LYS	1	0.853	0.932	52.176	11.834	11.834	0.000	0.000	0.000	0.000
242	A	261	ALA	0	0.028	0.012	48.466	0.045	0.045	0.000	0.000	0.000	0.000
243	A	262	VAL	0	-0.046	-0.013	50.477	-0.094	-0.094	0.000	0.000	0.000	0.000
244	A	263	LYS	1	0.845	0.920	52.429	10.940	10.940	0.000	0.000	0.000	0.000
245	A	264	GLU	-1	-0.917	-0.951	52.036	-11.409	-11.409	0.000	0.000	0.000	0.000
246	A	265	ASP	-1	-0.908	-0.933	50.866	-12.060	-12.060	0.000	0.000	0.000	0.000
247	A	266	HIS	1	0.793	0.895	47.475	12.429	12.429	0.000	0.000	0.000	0.000
248	A	267	VAL	0	0.024	0.009	46.089	-0.188	-0.188	0.000	0.000	0.000	0.000
249	A	268	TYR	0	-0.031	-0.039	41.867	0.086	0.086	0.000	0.000	0.000	0.000
250	A	269	VAL	0	0.034	0.010	41.710	-0.333	-0.333	0.000	0.000	0.000	0.000
251	A	270	ASN	0	-0.010	-0.010	38.600	-0.061	-0.061	0.000	0.000	0.000	0.000
252	A	271	SER	0	0.037	0.026	37.341	-0.058	-0.058	0.000	0.000	0.000	0.000
253	A	272	VAL	0	-0.065	-0.026	31.595	-0.479	-0.479	0.000	0.000	0.000	0.000
254	A	273	ASP	-1	-0.790	-0.896	31.918	-18.331	-18.331	0.000	0.000	0.000	0.000
255	A	274	PRO	0	-0.017	-0.013	33.549	-0.318	-0.318	0.000	0.000	0.000	0.000
256	A	275	LEU	0	-0.008	-0.014	31.652	0.052	0.052	0.000	0.000	0.000	0.000
257	A	276	ALA	0	-0.042	-0.003	29.381	-0.648	-0.648	0.000	0.000	0.000	0.000
258	A	277	GLN	0	-0.032	-0.035	25.360	1.251	1.251	0.000	0.000	0.000	0.000
259	A	278	GLY	0	-0.028	-0.026	28.693	0.390	0.390	0.000	0.000	0.000	0.000
260	A	279	GLY	0	-0.011	-0.013	26.941	0.063	0.063	0.000	0.000	0.000	0.000
261	A	280	THR	0	-0.032	-0.044	22.655	-0.670	-0.670	0.000	0.000	0.000	0.000
262	A	281	ALA	0	0.084	0.035	20.904	0.764	0.764	0.000	0.000	0.000	0.000
263	A	282	TRP	0	-0.031	-0.013	22.962	0.954	0.954	0.000	0.000	0.000	0.000
264	A	283	SER	0	-0.007	-0.026	24.830	1.160	1.160	0.000	0.000	0.000	0.000
265	A	284	LYS	1	0.851	0.921	25.370	22.393	22.393	0.000	0.000	0.000	0.000
266	A	285	VAL	0	-0.012	-0.013	24.772	0.708	0.708	0.000	0.000	0.000	0.000
267	A	286	ARG	1	0.897	0.964	27.018	22.185	22.185	0.000	0.000	0.000	0.000
268	A	287	PHE	0	0.038	0.006	30.676	0.548	0.548	0.000	0.000	0.000	0.000
269	A	288	LEU	0	-0.010	0.003	30.147	0.561	0.561	0.000	0.000	0.000	0.000
270	A	289	LYS	1	0.906	0.962	29.672	20.635	20.635	0.000	0.000	0.000	0.000
271	A	290	ALA	0	0.049	0.026	34.325	0.503	0.503	0.000	0.000	0.000	0.000
272	A	291	ALA	0	-0.019	-0.013	36.011	0.528	0.528	0.000	0.000	0.000	0.000
273	A	292	ALA	0	0.030	0.006	36.765	0.437	0.437	0.000	0.000	0.000	0.000
274	A	293	GLU	-1	-0.956	-0.977	37.912	-15.961	-15.961	0.000	0.000	0.000	0.000
275	A	294	LYS	1	0.833	0.917	40.553	15.051	15.051	0.000	0.000	0.000	0.000
276	A	295	LEU	0	-0.073	-0.027	39.657	0.334	0.334	0.000	0.000	0.000	0.000
277	A	296	THR	-1	-0.959	-0.960	40.618	-14.315	-14.315	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:LYS)