FMO DATABASE

FMODB ID: Y9G82

Calculation Name: 1SEK-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1SEK

Chain ID: A

ChEMBL ID:

UniProt ID: P14754

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	376
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6215584.244603
FMO2-HF: Nuclear repulsion	6068825.536366
FMO2-HF: Total energy	-146758.708237
FMO2-MP2: Total energy	-147189.079125

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:11:GLY)

Summations of interaction energy for fragment #1(A:11:GLY)

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.
-99.84	-98.883	13.771	-8.674	-6.053	-0.101

Interaction energy analysis for fragmet #1(A:11:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.797 / q_NPA : 0.879

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	13	THR	0	-0.018	-0.018	3.804	4.397	5.261	0.003	-0.336	-0.530	-0.001
4	A	14	ASP	-1	-0.850	-0.921	1.789	-106.050	-106.446	13.768	-8.184	-5.188	-0.100
5	A	15	LEU	0	-0.013	0.007	3.682	10.025	10.514	0.000	-0.154	-0.335	0.000
6	A	16	GLN	0	0.051	0.013	5.737	9.767	9.767	0.000	0.000	0.000	0.000
7	A	17	LYS	1	0.744	0.867	7.164	34.686	34.686	0.000	0.000	0.000	0.000
8	A	18	ILE	0	0.032	0.011	7.311	3.658	3.658	0.000	0.000	0.000	0.000
9	A	19	LEU	0	0.024	0.032	9.456	3.436	3.436	0.000	0.000	0.000	0.000
10	A	20	ARG	1	0.951	0.989	10.136	29.294	29.294	0.000	0.000	0.000	0.000
11	A	21	GLU	-1	-0.827	-0.902	12.073	-24.735	-24.735	0.000	0.000	0.000	0.000
12	A	22	SER	0	-0.009	-0.016	12.702	1.718	1.718	0.000	0.000	0.000	0.000
13	A	23	ASN	0	-0.006	-0.020	15.215	1.998	1.998	0.000	0.000	0.000	0.000
14	A	24	ASP	-1	-0.905	-0.940	17.162	-16.840	-16.840	0.000	0.000	0.000	0.000
15	A	25	GLN	0	-0.082	-0.063	17.944	1.785	1.785	0.000	0.000	0.000	0.000
16	A	26	PHE	0	0.024	0.024	19.637	0.894	0.894	0.000	0.000	0.000	0.000
17	A	27	THR	0	-0.010	-0.028	20.969	0.911	0.911	0.000	0.000	0.000	0.000
18	A	28	ALA	0	0.005	0.014	23.219	0.647	0.647	0.000	0.000	0.000	0.000
19	A	29	GLN	0	-0.042	-0.010	22.460	1.005	1.005	0.000	0.000	0.000	0.000
20	A	30	MET	0	0.048	0.022	25.465	0.320	0.320	0.000	0.000	0.000	0.000
21	A	31	PHE	0	0.000	-0.003	27.129	0.523	0.523	0.000	0.000	0.000	0.000
22	A	32	SER	0	0.000	-0.019	28.931	0.487	0.487	0.000	0.000	0.000	0.000
23	A	33	GLU	-1	-0.876	-0.926	29.906	-9.541	-9.541	0.000	0.000	0.000	0.000
24	A	34	VAL	0	0.023	0.012	30.903	0.360	0.360	0.000	0.000	0.000	0.000
25	A	35	VAL	0	0.015	0.007	33.039	0.336	0.336	0.000	0.000	0.000	0.000
26	A	36	LYS	1	0.767	0.865	33.473	9.895	9.895	0.000	0.000	0.000	0.000
27	A	37	ALA	0	0.016	0.020	36.101	0.272	0.272	0.000	0.000	0.000	0.000
28	A	38	ASN	0	-0.074	-0.031	36.145	0.375	0.375	0.000	0.000	0.000	0.000
29	A	39	PRO	0	0.031	0.020	39.094	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	40	GLY	0	-0.019	-0.018	40.974	0.176	0.176	0.000	0.000	0.000	0.000
31	A	41	GLN	0	-0.046	-0.023	40.498	0.159	0.159	0.000	0.000	0.000	0.000
32	A	42	ASN	0	-0.004	-0.015	38.665	-0.182	-0.182	0.000	0.000	0.000	0.000
33	A	43	VAL	0	0.031	0.017	34.383	0.033	0.033	0.000	0.000	0.000	0.000
34	A	44	VAL	0	-0.052	-0.034	30.599	-0.173	-0.173	0.000	0.000	0.000	0.000
35	A	45	LEU	0	0.011	0.027	27.299	0.095	0.095	0.000	0.000	0.000	0.000
36	A	46	SER	0	-0.053	-0.062	23.925	-0.459	-0.459	0.000	0.000	0.000	0.000
37	A	47	ALA	0	0.107	0.060	21.590	0.187	0.187	0.000	0.000	0.000	0.000
38	A	48	PHE	0	0.016	-0.002	15.777	-0.361	-0.361	0.000	0.000	0.000	0.000
39	A	49	SER	0	0.043	0.012	19.747	-0.589	-0.589	0.000	0.000	0.000	0.000
40	A	50	VAL	0	0.004	0.002	22.364	0.140	0.140	0.000	0.000	0.000	0.000
41	A	51	LEU	0	0.002	0.003	16.606	-0.198	-0.198	0.000	0.000	0.000	0.000
42	A	52	PRO	0	0.021	0.022	17.532	-0.302	-0.302	0.000	0.000	0.000	0.000
43	A	53	PRO	0	0.007	-0.001	18.635	-0.042	-0.042	0.000	0.000	0.000	0.000
44	A	54	LEU	0	0.017	0.019	20.522	0.341	0.341	0.000	0.000	0.000	0.000
45	A	55	GLY	0	0.027	0.011	17.170	-0.074	-0.074	0.000	0.000	0.000	0.000
46	A	56	GLN	0	-0.024	-0.006	18.036	-0.061	-0.061	0.000	0.000	0.000	0.000
47	A	57	LEU	0	0.030	-0.007	20.429	0.353	0.353	0.000	0.000	0.000	0.000
48	A	58	ALA	0	-0.018	0.013	18.525	0.441	0.441	0.000	0.000	0.000	0.000
49	A	59	LEU	0	-0.014	-0.016	16.028	0.144	0.144	0.000	0.000	0.000	0.000
50	A	60	ALA	0	-0.008	0.003	20.186	0.447	0.447	0.000	0.000	0.000	0.000
51	A	61	SER	0	-0.024	-0.014	23.281	0.813	0.813	0.000	0.000	0.000	0.000
52	A	62	VAL	0	-0.032	-0.012	23.530	-0.550	-0.550	0.000	0.000	0.000	0.000
53	A	63	GLY	0	-0.015	-0.011	24.945	0.427	0.427	0.000	0.000	0.000	0.000
54	A	64	GLU	-1	-0.858	-0.953	24.925	-10.806	-10.806	0.000	0.000	0.000	0.000
55	A	65	SER	0	-0.029	-0.008	25.821	-0.293	-0.293	0.000	0.000	0.000	0.000
56	A	66	HIS	1	0.841	0.882	18.587	15.429	15.429	0.000	0.000	0.000	0.000
57	A	67	ASP	-1	-0.892	-0.927	21.083	-14.752	-14.752	0.000	0.000	0.000	0.000
58	A	68	GLU	-1	-0.806	-0.901	21.797	-11.573	-11.573	0.000	0.000	0.000	0.000
59	A	69	LEU	0	0.007	0.015	20.891	-0.301	-0.301	0.000	0.000	0.000	0.000
60	A	70	LEU	0	0.008	0.004	15.946	-0.548	-0.548	0.000	0.000	0.000	0.000
61	A	71	ARG	1	0.893	0.946	17.703	14.071	14.071	0.000	0.000	0.000	0.000
62	A	72	ALA	0	0.038	0.030	19.782	-0.371	-0.371	0.000	0.000	0.000	0.000
63	A	73	LEU	0	-0.011	-0.009	16.485	-0.169	-0.169	0.000	0.000	0.000	0.000
64	A	74	ALA	0	-0.023	-0.003	15.906	-1.081	-1.081	0.000	0.000	0.000	0.000
65	A	75	LEU	0	-0.006	0.003	11.426	-2.033	-2.033	0.000	0.000	0.000	0.000
66	A	76	PRO	0	-0.027	-0.012	10.250	1.274	1.274	0.000	0.000	0.000	0.000
67	A	77	ASN	0	0.038	-0.004	10.813	0.553	0.553	0.000	0.000	0.000	0.000
68	A	78	ASP	-1	-0.752	-0.849	12.882	-19.194	-19.194	0.000	0.000	0.000	0.000
69	A	79	ASN	0	-0.138	-0.062	9.416	2.370	2.370	0.000	0.000	0.000	0.000
70	A	80	VAL	0	0.055	0.019	7.282	-0.877	-0.877	0.000	0.000	0.000	0.000
71	A	81	THR	0	0.003	-0.008	9.078	-0.815	-0.815	0.000	0.000	0.000	0.000
72	A	82	LYS	1	0.904	0.955	12.155	22.169	22.169	0.000	0.000	0.000	0.000
73	A	83	ASP	-1	-0.844	-0.922	7.032	-34.248	-34.248	0.000	0.000	0.000	0.000
74	A	84	VAL	0	-0.029	-0.020	8.050	-1.310	-1.310	0.000	0.000	0.000	0.000
75	A	85	PHE	0	-0.006	-0.005	9.478	0.767	0.767	0.000	0.000	0.000	0.000
76	A	86	ALA	0	0.038	0.030	10.492	1.076	1.076	0.000	0.000	0.000	0.000
77	A	87	ASP	-1	-0.890	-0.967	6.517	-40.063	-40.063	0.000	0.000	0.000	0.000
78	A	88	LEU	0	-0.027	-0.007	9.680	1.271	1.271	0.000	0.000	0.000	0.000
79	A	89	ASN	0	-0.016	-0.010	12.641	1.654	1.654	0.000	0.000	0.000	0.000
80	A	90	ARG	1	0.888	0.957	10.432	25.314	25.314	0.000	0.000	0.000	0.000
81	A	91	GLY	0	-0.047	-0.029	13.761	0.437	0.437	0.000	0.000	0.000	0.000
82	A	92	VAL	0	-0.005	0.008	14.720	0.542	0.542	0.000	0.000	0.000	0.000
83	A	93	ARG	1	0.892	0.938	18.076	15.942	15.942	0.000	0.000	0.000	0.000
84	A	94	ALA	0	0.054	0.020	21.404	0.659	0.659	0.000	0.000	0.000	0.000
85	A	95	VAL	0	-0.016	-0.002	22.139	-0.690	-0.690	0.000	0.000	0.000	0.000
86	A	96	LYS	1	0.815	0.906	22.863	13.891	13.891	0.000	0.000	0.000	0.000
87	A	97	GLY	0	0.074	0.036	25.195	-0.145	-0.145	0.000	0.000	0.000	0.000
88	A	98	VAL	0	-0.031	-0.019	25.987	0.329	0.329	0.000	0.000	0.000	0.000
89	A	99	ASP	-1	-0.851	-0.902	27.715	-10.931	-10.931	0.000	0.000	0.000	0.000
90	A	100	LEU	0	-0.019	-0.011	23.121	0.166	0.166	0.000	0.000	0.000	0.000
91	A	101	LYS	1	0.836	0.917	25.892	10.498	10.498	0.000	0.000	0.000	0.000
92	A	102	MET	0	-0.027	-0.019	22.219	-0.120	-0.120	0.000	0.000	0.000	0.000
93	A	103	ALA	0	0.021	0.025	25.128	-0.209	-0.209	0.000	0.000	0.000	0.000
94	A	104	SER	0	0.014	0.006	23.806	0.398	0.398	0.000	0.000	0.000	0.000
95	A	105	LYS	1	0.801	0.917	26.166	10.112	10.112	0.000	0.000	0.000	0.000
96	A	106	ILE	0	-0.004	0.011	25.299	0.254	0.254	0.000	0.000	0.000	0.000
97	A	107	TYR	0	0.025	0.009	29.342	0.115	0.115	0.000	0.000	0.000	0.000
98	A	108	VAL	0	0.025	-0.002	31.831	0.008	0.008	0.000	0.000	0.000	0.000
99	A	109	ALA	0	0.058	0.030	34.634	0.163	0.163	0.000	0.000	0.000	0.000
100	A	110	LYS	1	0.835	0.896	37.787	7.370	7.370	0.000	0.000	0.000	0.000
101	A	111	GLY	0	-0.008	-0.003	39.783	0.009	0.009	0.000	0.000	0.000	0.000
102	A	112	LEU	0	-0.011	0.016	35.451	0.034	0.034	0.000	0.000	0.000	0.000
103	A	113	GLU	-1	-0.893	-0.948	35.020	-9.010	-9.010	0.000	0.000	0.000	0.000
104	A	114	LEU	0	0.019	0.002	29.328	-0.255	-0.255	0.000	0.000	0.000	0.000
105	A	115	ASN	0	-0.056	-0.028	26.533	0.265	0.265	0.000	0.000	0.000	0.000
106	A	116	ASP	-1	-0.788	-0.885	27.781	-10.939	-10.939	0.000	0.000	0.000	0.000
107	A	117	ASP	-1	-0.905	-0.954	23.994	-12.439	-12.439	0.000	0.000	0.000	0.000
108	A	118	PHE	0	-0.040	-0.027	22.147	-0.644	-0.644	0.000	0.000	0.000	0.000
109	A	119	ALA	0	0.022	0.010	23.651	-0.435	-0.435	0.000	0.000	0.000	0.000
110	A	120	ALA	0	-0.046	-0.023	22.842	-0.105	-0.105	0.000	0.000	0.000	0.000
111	A	121	VAL	0	0.035	0.013	17.578	-0.404	-0.404	0.000	0.000	0.000	0.000
112	A	122	SER	0	-0.037	-0.021	19.194	-0.772	-0.772	0.000	0.000	0.000	0.000
113	A	123	ARG	1	0.862	0.940	21.012	12.999	12.999	0.000	0.000	0.000	0.000
114	A	124	ASP	-1	-0.854	-0.924	18.401	-15.432	-15.432	0.000	0.000	0.000	0.000
115	A	125	VAL	0	-0.041	-0.017	13.964	-1.017	-1.017	0.000	0.000	0.000	0.000
116	A	126	PHE	0	-0.038	-0.031	15.776	-1.051	-1.051	0.000	0.000	0.000	0.000
117	A	127	GLY	0	0.005	0.027	18.189	0.289	0.289	0.000	0.000	0.000	0.000
118	A	128	SER	0	-0.040	-0.027	20.439	0.798	0.798	0.000	0.000	0.000	0.000
119	A	129	GLU	-1	-0.808	-0.902	23.314	-11.005	-11.005	0.000	0.000	0.000	0.000
120	A	130	VAL	0	0.017	-0.003	25.887	0.005	0.005	0.000	0.000	0.000	0.000
121	A	131	GLN	0	-0.029	-0.014	28.510	0.146	0.146	0.000	0.000	0.000	0.000
122	A	132	ASN	0	-0.043	-0.017	32.240	-0.104	-0.104	0.000	0.000	0.000	0.000
123	A	133	VAL	0	-0.001	-0.006	35.584	0.090	0.090	0.000	0.000	0.000	0.000
124	A	134	ASP	-1	-0.840	-0.936	38.368	-7.287	-7.287	0.000	0.000	0.000	0.000
125	A	135	PHE	0	0.041	0.010	36.030	0.106	0.106	0.000	0.000	0.000	0.000
126	A	136	VAL	0	0.039	0.037	42.069	0.095	0.095	0.000	0.000	0.000	0.000
127	A	137	LYS	1	0.813	0.900	45.049	6.947	6.947	0.000	0.000	0.000	0.000
128	A	138	SER	0	0.074	0.052	43.773	-0.049	-0.049	0.000	0.000	0.000	0.000
129	A	139	VAL	0	0.060	0.017	43.700	-0.161	-0.161	0.000	0.000	0.000	0.000
130	A	140	GLU	-1	-0.879	-0.919	44.441	-7.056	-7.056	0.000	0.000	0.000	0.000
131	A	141	ALA	0	-0.030	-0.014	40.240	-0.162	-0.162	0.000	0.000	0.000	0.000
132	A	142	ALA	0	0.058	0.029	39.972	-0.228	-0.228	0.000	0.000	0.000	0.000
133	A	143	GLY	0	-0.003	0.001	40.520	-0.132	-0.132	0.000	0.000	0.000	0.000
134	A	144	ALA	0	-0.029	-0.021	39.326	-0.117	-0.117	0.000	0.000	0.000	0.000
135	A	145	ILE	0	-0.004	0.001	34.835	-0.217	-0.217	0.000	0.000	0.000	0.000
136	A	146	ASN	0	0.020	-0.004	36.026	-0.449	-0.449	0.000	0.000	0.000	0.000
137	A	147	LYS	1	0.855	0.933	37.767	7.778	7.778	0.000	0.000	0.000	0.000
138	A	148	TRP	0	0.038	0.010	28.397	-0.031	-0.031	0.000	0.000	0.000	0.000
139	A	149	VAL	0	0.019	0.008	33.116	-0.289	-0.289	0.000	0.000	0.000	0.000
140	A	150	GLU	-1	-0.834	-0.883	34.340	-7.961	-7.961	0.000	0.000	0.000	0.000
141	A	151	ASP	-1	-0.920	-0.960	34.975	-8.652	-8.652	0.000	0.000	0.000	0.000
142	A	152	GLN	0	-0.050	-0.022	28.901	-0.437	-0.437	0.000	0.000	0.000	0.000
143	A	153	THR	0	-0.041	-0.028	31.003	-0.193	-0.193	0.000	0.000	0.000	0.000
144	A	154	ASN	0	-0.007	-0.011	32.883	0.078	0.078	0.000	0.000	0.000	0.000
145	A	155	ASN	0	-0.004	-0.025	36.007	0.392	0.392	0.000	0.000	0.000	0.000
146	A	156	ARG	1	0.852	0.955	35.164	8.904	8.904	0.000	0.000	0.000	0.000
147	A	157	ILE	0	0.028	0.014	32.591	0.150	0.150	0.000	0.000	0.000	0.000
148	A	158	LYS	1	0.831	0.895	36.663	7.767	7.767	0.000	0.000	0.000	0.000
149	A	159	ASN	0	-0.028	-0.028	39.459	-0.066	-0.066	0.000	0.000	0.000	0.000
150	A	160	LEU	0	-0.012	0.009	32.631	0.008	0.008	0.000	0.000	0.000	0.000
151	A	161	VAL	0	-0.005	-0.011	37.070	-0.082	-0.082	0.000	0.000	0.000	0.000
152	A	162	ASP	-1	-0.831	-0.910	38.753	-7.147	-7.147	0.000	0.000	0.000	0.000
153	A	163	PRO	0	-0.038	-0.051	42.378	-0.084	-0.084	0.000	0.000	0.000	0.000
154	A	164	ASP	-1	-0.899	-0.932	44.660	-6.760	-6.760	0.000	0.000	0.000	0.000
155	A	165	ALA	0	-0.098	-0.044	40.417	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	166	LEU	0	-0.085	-0.035	38.452	-0.267	-0.267	0.000	0.000	0.000	0.000
157	A	167	ASP	-1	-0.850	-0.909	42.088	-7.160	-7.160	0.000	0.000	0.000	0.000
158	A	168	GLU	-1	-0.964	-0.982	43.054	-6.734	-6.734	0.000	0.000	0.000	0.000
159	A	169	THR	0	-0.049	-0.037	43.639	-0.050	-0.050	0.000	0.000	0.000	0.000
160	A	170	THR	0	-0.069	-0.034	37.765	-0.177	-0.177	0.000	0.000	0.000	0.000
161	A	171	ARG	1	0.857	0.915	36.329	8.486	8.486	0.000	0.000	0.000	0.000
162	A	172	SER	0	-0.033	-0.045	32.413	-0.282	-0.282	0.000	0.000	0.000	0.000
163	A	173	VAL	0	0.024	0.022	33.422	0.066	0.066	0.000	0.000	0.000	0.000
164	A	174	LEU	0	-0.037	-0.001	26.097	-0.220	-0.220	0.000	0.000	0.000	0.000
165	A	175	VAL	0	-0.001	-0.001	30.091	0.215	0.215	0.000	0.000	0.000	0.000
166	A	176	ASN	0	0.006	-0.014	25.170	-0.200	-0.200	0.000	0.000	0.000	0.000
167	A	177	ALA	0	0.031	0.019	28.408	0.403	0.403	0.000	0.000	0.000	0.000
168	A	178	ILE	0	-0.017	-0.011	25.738	-0.508	-0.508	0.000	0.000	0.000	0.000
169	A	179	TYR	0	-0.022	-0.007	28.966	0.360	0.360	0.000	0.000	0.000	0.000
170	A	180	PHE	0	0.034	-0.007	27.893	-0.507	-0.507	0.000	0.000	0.000	0.000
171	A	181	LYS	1	0.850	0.932	30.580	9.044	9.044	0.000	0.000	0.000	0.000
172	A	182	GLY	0	-0.010	-0.005	30.847	-0.331	-0.331	0.000	0.000	0.000	0.000
173	A	183	SER	0	-0.020	-0.025	31.373	0.471	0.471	0.000	0.000	0.000	0.000
174	A	184	TRP	0	-0.043	-0.048	31.818	-0.496	-0.496	0.000	0.000	0.000	0.000
175	A	185	LYS	1	0.802	0.890	28.982	11.047	11.047	0.000	0.000	0.000	0.000
176	A	186	ASP	-1	-0.779	-0.876	32.573	-8.330	-8.330	0.000	0.000	0.000	0.000
177	A	187	LYS	0	-0.001	0.043	36.285	0.039	0.039	0.000	0.000	0.000	0.000
178	A	188	PHE	0	-0.006	0.003	37.194	0.175	0.175	0.000	0.000	0.000	0.000
179	A	189	ASN	0	-0.004	-0.019	41.395	0.168	0.168	0.000	0.000	0.000	0.000
180	A	190	LYS	1	0.998	0.991	44.146	7.079	7.079	0.000	0.000	0.000	0.000
181	A	191	GLU	-1	-0.914	-0.959	46.541	-6.682	-6.682	0.000	0.000	0.000	0.000
182	A	192	ARG	1	0.888	0.945	45.575	7.101	7.101	0.000	0.000	0.000	0.000
183	A	193	THR	0	-0.045	-0.028	45.302	-0.090	-0.090	0.000	0.000	0.000	0.000
184	A	194	MET	0	-0.039	-0.015	47.617	0.168	0.168	0.000	0.000	0.000	0.000
185	A	195	ASP	-1	-0.873	-0.940	49.062	-6.537	-6.537	0.000	0.000	0.000	0.000
186	A	196	ARG	1	0.803	0.897	47.296	6.842	6.842	0.000	0.000	0.000	0.000
187	A	197	ASP	-1	-0.823	-0.899	49.368	-6.219	-6.219	0.000	0.000	0.000	0.000
188	A	198	PHE	0	0.000	-0.003	41.650	-0.120	-0.120	0.000	0.000	0.000	0.000
189	A	199	HIS	0	-0.066	-0.048	46.911	0.095	0.095	0.000	0.000	0.000	0.000
190	A	200	VAL	0	0.001	0.001	45.878	-0.147	-0.147	0.000	0.000	0.000	0.000
191	A	201	SER	0	0.010	-0.019	46.143	-0.129	-0.129	0.000	0.000	0.000	0.000
192	A	202	LYS	1	0.927	0.952	48.385	6.565	6.565	0.000	0.000	0.000	0.000
193	A	203	ASP	-1	-0.866	-0.906	50.341	-6.171	-6.171	0.000	0.000	0.000	0.000
194	A	204	LYS	1	0.888	0.965	49.690	6.642	6.642	0.000	0.000	0.000	0.000
195	A	205	THR	0	-0.017	-0.007	50.512	-0.186	-0.186	0.000	0.000	0.000	0.000
196	A	206	ILE	0	-0.015	-0.001	47.750	0.154	0.154	0.000	0.000	0.000	0.000
197	A	207	LYS	1	0.829	0.889	50.545	6.032	6.032	0.000	0.000	0.000	0.000
198	A	208	VAL	0	0.047	0.032	45.732	0.026	0.026	0.000	0.000	0.000	0.000
199	A	209	PRO	0	0.050	0.027	46.314	-0.036	-0.036	0.000	0.000	0.000	0.000
200	A	210	THR	0	-0.043	-0.026	44.101	-0.245	-0.245	0.000	0.000	0.000	0.000
201	A	211	MET	0	-0.027	0.006	38.828	0.164	0.164	0.000	0.000	0.000	0.000
202	A	212	ILE	0	-0.013	-0.016	43.368	-0.071	-0.071	0.000	0.000	0.000	0.000
203	A	213	GLY	0	-0.012	-0.022	42.741	0.068	0.068	0.000	0.000	0.000	0.000
204	A	214	LYS	1	0.834	0.939	41.331	7.177	7.177	0.000	0.000	0.000	0.000
205	A	215	LYS	1	0.803	0.899	36.440	8.421	8.421	0.000	0.000	0.000	0.000
206	A	216	ASP	-1	-0.896	-0.938	33.691	-9.079	-9.079	0.000	0.000	0.000	0.000
207	A	217	VAL	0	-0.060	-0.030	32.535	-0.168	-0.168	0.000	0.000	0.000	0.000
208	A	218	ARG	1	0.846	0.914	24.171	12.550	12.550	0.000	0.000	0.000	0.000
209	A	219	TYR	0	0.007	-0.001	30.690	0.063	0.063	0.000	0.000	0.000	0.000
210	A	220	ALA	0	0.048	0.024	31.057	-0.122	-0.122	0.000	0.000	0.000	0.000
211	A	221	ASP	-1	-0.866	-0.913	33.044	-8.417	-8.417	0.000	0.000	0.000	0.000
212	A	222	VAL	0	0.015	0.002	31.021	-0.241	-0.241	0.000	0.000	0.000	0.000
213	A	223	PRO	0	0.051	0.021	33.924	0.041	0.041	0.000	0.000	0.000	0.000
214	A	224	GLU	-1	-0.835	-0.890	29.438	-10.961	-10.961	0.000	0.000	0.000	0.000
215	A	225	LEU	0	0.026	-0.002	29.838	0.105	0.105	0.000	0.000	0.000	0.000
216	A	226	ASP	-1	-0.874	-0.922	34.095	-7.849	-7.849	0.000	0.000	0.000	0.000
217	A	227	ALA	0	-0.004	0.007	34.516	0.162	0.162	0.000	0.000	0.000	0.000
218	A	228	LYS	1	0.845	0.931	35.477	8.151	8.151	0.000	0.000	0.000	0.000
219	A	229	MET	0	-0.018	0.001	26.687	-0.040	-0.040	0.000	0.000	0.000	0.000
220	A	230	ILE	0	0.001	-0.015	32.194	0.170	0.170	0.000	0.000	0.000	0.000
221	A	231	GLU	-1	-0.851	-0.907	25.494	-12.997	-12.997	0.000	0.000	0.000	0.000
222	A	232	MET	0	0.020	0.008	29.688	0.328	0.328	0.000	0.000	0.000	0.000
223	A	233	SER	0	-0.019	-0.010	27.330	-0.087	-0.087	0.000	0.000	0.000	0.000
224	A	234	TYR	0	0.037	0.011	27.675	0.326	0.326	0.000	0.000	0.000	0.000
225	A	235	GLU	-1	-0.845	-0.899	28.258	-10.169	-10.169	0.000	0.000	0.000	0.000
226	A	236	GLY	0	-0.055	-0.029	26.525	-0.374	-0.374	0.000	0.000	0.000	0.000
227	A	237	ASP	-1	-0.819	-0.899	24.575	-12.154	-12.154	0.000	0.000	0.000	0.000
228	A	238	GLN	0	0.019	0.017	20.657	-0.257	-0.257	0.000	0.000	0.000	0.000
229	A	239	ALA	0	0.016	0.002	21.384	-0.759	-0.759	0.000	0.000	0.000	0.000
230	A	240	SER	0	0.012	0.007	23.981	0.574	0.574	0.000	0.000	0.000	0.000
231	A	241	MET	0	-0.022	0.012	26.217	-0.394	-0.394	0.000	0.000	0.000	0.000
232	A	242	ILE	0	0.000	0.000	25.437	0.209	0.209	0.000	0.000	0.000	0.000
233	A	243	ILE	0	-0.001	-0.006	28.739	0.152	0.152	0.000	0.000	0.000	0.000
234	A	244	ILE	0	-0.018	-0.015	28.913	-0.085	-0.085	0.000	0.000	0.000	0.000
235	A	245	LEU	0	0.003	0.017	33.219	0.135	0.135	0.000	0.000	0.000	0.000
236	A	246	PRO	0	0.032	0.029	37.025	-0.051	-0.051	0.000	0.000	0.000	0.000
237	A	247	ASN	0	-0.026	-0.036	38.613	0.190	0.190	0.000	0.000	0.000	0.000
238	A	248	GLN	0	-0.036	-0.010	41.344	0.369	0.369	0.000	0.000	0.000	0.000
239	A	249	VAL	0	-0.046	-0.028	42.512	-0.114	-0.114	0.000	0.000	0.000	0.000
240	A	250	ASP	-1	-0.835	-0.924	43.441	-7.253	-7.253	0.000	0.000	0.000	0.000
241	A	251	GLY	0	-0.010	-0.008	40.981	-0.105	-0.105	0.000	0.000	0.000	0.000
242	A	252	ILE	0	0.008	0.011	36.265	-0.230	-0.230	0.000	0.000	0.000	0.000
243	A	253	THR	0	0.050	0.033	36.975	-0.240	-0.240	0.000	0.000	0.000	0.000
244	A	254	ALA	0	-0.015	-0.010	37.357	-0.174	-0.174	0.000	0.000	0.000	0.000
245	A	255	LEU	0	-0.033	-0.013	32.152	-0.240	-0.240	0.000	0.000	0.000	0.000
246	A	256	GLU	-1	-0.826	-0.944	32.854	-9.273	-9.273	0.000	0.000	0.000	0.000
247	A	257	GLN	0	-0.038	-0.022	32.311	-0.453	-0.453	0.000	0.000	0.000	0.000
248	A	258	LYS	1	0.817	0.904	31.383	8.936	8.936	0.000	0.000	0.000	0.000
249	A	259	LEU	0	-0.010	-0.008	28.339	-0.402	-0.402	0.000	0.000	0.000	0.000
250	A	260	LYS	1	0.928	0.981	27.474	10.047	10.047	0.000	0.000	0.000	0.000
251	A	261	ASP	-1	-0.784	-0.878	24.494	-13.326	-13.326	0.000	0.000	0.000	0.000
252	A	262	PRO	0	0.012	-0.003	20.883	-0.045	-0.045	0.000	0.000	0.000	0.000
253	A	263	LYS	1	0.804	0.904	17.656	16.355	16.355	0.000	0.000	0.000	0.000
254	A	264	ALA	0	0.038	0.023	22.692	0.137	0.137	0.000	0.000	0.000	0.000
255	A	265	LEU	0	0.006	0.006	23.122	0.232	0.232	0.000	0.000	0.000	0.000
256	A	266	SER	0	0.019	-0.002	20.615	-0.023	-0.023	0.000	0.000	0.000	0.000
257	A	267	ARG	1	0.765	0.864	22.683	12.108	12.108	0.000	0.000	0.000	0.000
258	A	268	ALA	0	-0.013	0.001	25.530	0.379	0.379	0.000	0.000	0.000	0.000
259	A	269	GLU	-1	-0.835	-0.913	22.044	-14.436	-14.436	0.000	0.000	0.000	0.000
260	A	270	GLU	-1	-0.958	-0.977	22.078	-14.183	-14.183	0.000	0.000	0.000	0.000
261	A	271	ARG	1	0.800	0.889	25.062	10.365	10.365	0.000	0.000	0.000	0.000
262	A	272	LEU	0	-0.065	-0.019	26.341	0.460	0.460	0.000	0.000	0.000	0.000
263	A	273	TYR	0	-0.027	-0.001	28.336	-0.196	-0.196	0.000	0.000	0.000	0.000
264	A	274	ASN	0	-0.006	-0.017	29.212	-0.179	-0.179	0.000	0.000	0.000	0.000
265	A	275	THR	0	-0.032	-0.023	32.122	0.291	0.291	0.000	0.000	0.000	0.000
266	A	276	GLU	-1	-0.790	-0.881	35.638	-8.075	-8.075	0.000	0.000	0.000	0.000
267	A	277	VAL	0	-0.029	-0.020	37.511	0.089	0.089	0.000	0.000	0.000	0.000
268	A	278	GLU	-1	-0.863	-0.938	39.987	-7.324	-7.324	0.000	0.000	0.000	0.000
269	A	279	ILE	0	-0.006	-0.005	36.940	0.065	0.065	0.000	0.000	0.000	0.000
270	A	280	TYR	0	0.002	-0.015	41.198	0.173	0.173	0.000	0.000	0.000	0.000
271	A	281	LEU	0	0.045	0.014	36.759	-0.048	-0.048	0.000	0.000	0.000	0.000
272	A	282	PRO	0	0.024	0.013	40.868	0.070	0.070	0.000	0.000	0.000	0.000
273	A	283	LYS	1	0.819	0.892	40.353	7.207	7.207	0.000	0.000	0.000	0.000
274	A	284	PHE	0	0.031	0.013	34.620	0.127	0.127	0.000	0.000	0.000	0.000
275	A	285	LYS	1	0.864	0.922	37.957	7.773	7.773	0.000	0.000	0.000	0.000
276	A	286	ILE	0	0.008	0.013	35.899	0.218	0.218	0.000	0.000	0.000	0.000
277	A	287	GLU	-1	-0.858	-0.925	35.861	-8.734	-8.734	0.000	0.000	0.000	0.000
278	A	288	THR	0	-0.010	-0.017	34.219	0.131	0.131	0.000	0.000	0.000	0.000
279	A	289	THR	0	0.001	0.001	34.656	-0.262	-0.262	0.000	0.000	0.000	0.000
280	A	290	THR	0	0.013	0.006	31.490	0.199	0.199	0.000	0.000	0.000	0.000
281	A	291	ASP	-1	-0.791	-0.885	33.164	-9.383	-9.383	0.000	0.000	0.000	0.000
282	A	292	LEU	0	-0.009	-0.032	27.555	-0.195	-0.195	0.000	0.000	0.000	0.000
283	A	293	LYS	1	0.900	0.959	30.230	8.568	8.568	0.000	0.000	0.000	0.000
284	A	294	GLU	-1	-0.961	-0.964	32.515	-8.879	-8.879	0.000	0.000	0.000	0.000
285	A	295	VAL	0	0.026	0.004	28.804	-0.184	-0.184	0.000	0.000	0.000	0.000
286	A	296	LEU	0	-0.006	-0.018	25.483	-0.318	-0.318	0.000	0.000	0.000	0.000
287	A	297	SER	0	-0.015	-0.005	28.664	-0.158	-0.158	0.000	0.000	0.000	0.000
288	A	298	ASN	0	-0.052	-0.011	31.377	0.141	0.141	0.000	0.000	0.000	0.000
289	A	299	MET	0	-0.071	-0.015	23.965	0.035	0.035	0.000	0.000	0.000	0.000
290	A	300	ASN	0	-0.072	-0.045	26.345	-0.149	-0.149	0.000	0.000	0.000	0.000
291	A	301	ILE	0	0.000	0.017	23.526	-0.146	-0.146	0.000	0.000	0.000	0.000
292	A	302	LYS	1	0.901	0.923	27.386	10.198	10.198	0.000	0.000	0.000	0.000
293	A	303	LYS	1	0.824	0.910	28.743	10.818	10.818	0.000	0.000	0.000	0.000
294	A	304	LEU	0	0.044	0.029	25.990	0.243	0.243	0.000	0.000	0.000	0.000
295	A	305	PHE	0	0.022	0.004	28.822	0.129	0.129	0.000	0.000	0.000	0.000
296	A	306	THR	0	-0.034	-0.012	32.595	0.446	0.446	0.000	0.000	0.000	0.000
297	A	307	PRO	0	0.016	0.008	34.273	-0.201	-0.201	0.000	0.000	0.000	0.000
298	A	308	GLY	0	-0.029	-0.022	36.037	0.112	0.112	0.000	0.000	0.000	0.000
299	A	309	ALA	0	-0.029	-0.016	32.828	-0.053	-0.053	0.000	0.000	0.000	0.000
300	A	310	ALA	0	-0.001	0.016	29.873	-0.351	-0.351	0.000	0.000	0.000	0.000
301	A	311	ARG	1	0.883	0.920	28.546	10.019	10.019	0.000	0.000	0.000	0.000
302	A	312	LEU	0	0.022	0.032	26.480	-0.396	-0.396	0.000	0.000	0.000	0.000
303	A	313	GLU	-1	-0.809	-0.899	28.556	-10.362	-10.362	0.000	0.000	0.000	0.000
304	A	314	ASN	0	-0.041	-0.008	23.405	0.639	0.639	0.000	0.000	0.000	0.000
305	A	315	LEU	0	0.016	0.017	26.677	-0.190	-0.190	0.000	0.000	0.000	0.000
306	A	316	LEU	0	0.002	0.004	28.062	0.136	0.136	0.000	0.000	0.000	0.000
307	A	317	LYS	1	0.873	0.925	29.704	10.289	10.289	0.000	0.000	0.000	0.000
308	A	318	THR	0	-0.051	-0.039	32.655	-0.072	-0.072	0.000	0.000	0.000	0.000
309	A	319	LYS	1	0.809	0.898	28.091	11.079	11.079	0.000	0.000	0.000	0.000
310	A	320	GLU	-1	-0.869	-0.916	32.774	-8.367	-8.367	0.000	0.000	0.000	0.000
311	A	321	SER	0	-0.041	-0.015	33.630	-0.325	-0.325	0.000	0.000	0.000	0.000
312	A	322	LEU	0	0.041	0.025	31.221	0.291	0.291	0.000	0.000	0.000	0.000
313	A	323	TYR	0	-0.052	-0.051	31.768	-0.202	-0.202	0.000	0.000	0.000	0.000
314	A	324	VAL	0	-0.001	0.018	29.231	0.112	0.112	0.000	0.000	0.000	0.000
315	A	325	ASP	-1	-0.762	-0.866	32.568	-8.563	-8.563	0.000	0.000	0.000	0.000
316	A	326	ALA	0	0.049	0.016	34.810	0.132	0.132	0.000	0.000	0.000	0.000
317	A	327	ALA	0	0.009	-0.004	29.809	-0.243	-0.243	0.000	0.000	0.000	0.000
318	A	328	ILE	0	0.008	0.017	31.704	0.106	0.106	0.000	0.000	0.000	0.000
319	A	329	GLN	0	0.001	-0.011	26.534	-0.120	-0.120	0.000	0.000	0.000	0.000
320	A	330	LYS	1	0.820	0.923	30.935	8.817	8.817	0.000	0.000	0.000	0.000
321	A	331	ALA	0	0.004	0.003	30.630	-0.311	-0.311	0.000	0.000	0.000	0.000
322	A	332	PHE	0	-0.009	-0.018	32.137	0.393	0.393	0.000	0.000	0.000	0.000
323	A	333	ILE	0	0.000	0.014	29.932	-0.263	-0.263	0.000	0.000	0.000	0.000
324	A	334	GLU	-1	-0.865	-0.938	33.749	-8.044	-8.044	0.000	0.000	0.000	0.000
325	A	335	VAL	0	-0.009	0.001	34.257	-0.237	-0.237	0.000	0.000	0.000	0.000
326	A	336	ASN	0	-0.062	-0.058	36.757	0.117	0.117	0.000	0.000	0.000	0.000
327	A	337	GLU	-1	-0.720	-0.863	38.176	-7.706	-7.706	0.000	0.000	0.000	0.000
328	A	338	GLU	-1	-0.809	-0.872	36.597	-8.500	-8.500	0.000	0.000	0.000	0.000
329	A	339	GLY	0	0.037	0.008	35.317	-0.232	-0.232	0.000	0.000	0.000	0.000
330	A	340	ALA	0	-0.001	0.021	34.329	0.227	0.227	0.000	0.000	0.000	0.000
331	A	341	GLU	-1	-0.939	-0.988	35.945	-8.847	-8.847	0.000	0.000	0.000	0.000
332	A	342	ALA	0	0.005	0.003	39.133	0.107	0.107	0.000	0.000	0.000	0.000
333	A	343	ALA	0	0.012	-0.012	42.421	0.050	0.050	0.000	0.000	0.000	0.000
334	A	344	ALA	0	-0.081	-0.036	45.103	0.038	0.038	0.000	0.000	0.000	0.000
335	A	345	ALA	0	0.016	0.030	42.013	0.065	0.065	0.000	0.000	0.000	0.000
336	A	346	ASN	0	0.007	-0.012	42.042	0.183	0.183	0.000	0.000	0.000	0.000
337	A	347	ALA	0	0.025	0.019	45.367	0.021	0.021	0.000	0.000	0.000	0.000
338	A	348	PHE	0	-0.017	-0.019	48.988	-0.007	-0.007	0.000	0.000	0.000	0.000
339	A	349	LYS	1	0.951	0.988	43.009	7.408	7.408	0.000	0.000	0.000	0.000
340	A	350	ILE	0	0.022	0.019	47.488	-0.015	-0.015	0.000	0.000	0.000	0.000
341	A	351	THR	0	-0.029	-0.030	45.211	-0.181	-0.181	0.000	0.000	0.000	0.000
342	A	352	THR	0	-0.004	-0.004	47.846	0.186	0.186	0.000	0.000	0.000	0.000
343	A	353	TYR	0	0.032	0.012	50.410	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	354	SER	0	-0.057	-0.017	49.853	0.067	0.067	0.000	0.000	0.000	0.000
345	A	355	PHE	0	0.008	0.003	49.516	-0.065	-0.065	0.000	0.000	0.000	0.000
346	A	356	HIS	0	-0.029	-0.014	42.784	0.246	0.246	0.000	0.000	0.000	0.000
347	A	357	PHE	0	-0.009	-0.013	44.677	0.062	0.062	0.000	0.000	0.000	0.000
348	A	358	VAL	0	0.005	0.009	42.453	-0.174	-0.174	0.000	0.000	0.000	0.000
349	A	359	PRO	0	-0.009	0.002	40.810	0.167	0.167	0.000	0.000	0.000	0.000
350	A	360	LYS	1	0.892	0.958	42.620	6.630	6.630	0.000	0.000	0.000	0.000
351	A	361	VAL	0	0.000	-0.002	38.271	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	362	GLU	-1	-0.843	-0.923	41.712	-6.859	-6.859	0.000	0.000	0.000	0.000
353	A	363	ILE	0	-0.024	-0.002	37.985	-0.018	-0.018	0.000	0.000	0.000	0.000
354	A	364	ASN	0	0.022	-0.001	41.305	-0.108	-0.108	0.000	0.000	0.000	0.000
355	A	365	LYS	1	0.873	0.935	41.856	7.898	7.898	0.000	0.000	0.000	0.000
356	A	366	PRO	0	-0.002	0.006	40.797	-0.211	-0.211	0.000	0.000	0.000	0.000
357	A	367	PHE	0	-0.021	-0.001	35.389	-0.075	-0.075	0.000	0.000	0.000	0.000
358	A	368	PHE	0	0.046	0.021	27.519	-0.063	-0.063	0.000	0.000	0.000	0.000
359	A	369	PHE	0	-0.013	-0.012	31.170	-0.006	-0.006	0.000	0.000	0.000	0.000
360	A	370	SER	0	-0.031	-0.042	25.716	-0.362	-0.362	0.000	0.000	0.000	0.000
361	A	371	LEU	0	0.019	0.037	24.891	0.018	0.018	0.000	0.000	0.000	0.000
362	A	372	LYS	1	0.842	0.907	20.266	14.822	14.822	0.000	0.000	0.000	0.000
363	A	373	TYR	0	0.052	0.004	17.852	0.580	0.580	0.000	0.000	0.000	0.000
364	A	374	ASN	0	0.007	0.004	12.573	-0.567	-0.567	0.000	0.000	0.000	0.000
365	A	375	ARG	1	0.928	0.950	13.447	19.804	19.804	0.000	0.000	0.000	0.000
366	A	376	ASN	0	0.018	0.018	13.997	0.209	0.209	0.000	0.000	0.000	0.000
367	A	377	SER	0	0.043	0.019	18.020	0.469	0.469	0.000	0.000	0.000	0.000
368	A	378	MET	0	-0.033	0.012	18.476	-0.326	-0.326	0.000	0.000	0.000	0.000
369	A	379	PHE	0	0.044	0.022	22.624	0.139	0.139	0.000	0.000	0.000	0.000
370	A	380	SER	0	-0.043	-0.007	25.859	-0.083	-0.083	0.000	0.000	0.000	0.000
371	A	381	GLY	0	0.073	0.032	28.191	0.082	0.082	0.000	0.000	0.000	0.000
372	A	382	VAL	0	-0.024	0.002	31.946	-0.119	-0.119	0.000	0.000	0.000	0.000
373	A	383	CYS	0	-0.031	-0.006	35.300	0.189	0.189	0.000	0.000	0.000	0.000
374	A	384	VAL	0	0.035	0.001	38.291	0.067	0.067	0.000	0.000	0.000	0.000
375	A	385	GLN	0	0.014	-0.012	41.461	0.417	0.417	0.000	0.000	0.000	0.000
376	A	386	PRO	-1	-0.895	-0.913	42.146	-7.396	-7.396	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:GLY)