FMO DATABASE

FMODB ID: Q5KVY

Calculation Name: 7K23-B-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7K23

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-06

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	367
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5001192.387055
FMO2-HF: Nuclear repulsion	4856860.481566
FMO2-HF: Total energy	-144331.905489
FMO2-MP2: Total energy	-144747.175112

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:LYS)

Summations of interaction energy for fragment #1(A:1: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.
-19.694	-16.566	0.06	-1.421	-1.768	-0.009

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.857 / q_NPA : 1.905

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	CYS	0	0.022	0.024	3.389	1.628	4.693	0.061	-1.413	-1.713	-0.009
4	A	4	PRO	0	0.033	0.017	4.960	0.268	0.331	-0.001	-0.008	-0.055	0.000
5	A	5	ARG	1	0.962	0.975	8.404	48.731	48.731	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.039	0.026	9.871	2.120	2.120	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.003	-0.003	13.242	-1.045	-1.045	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.026	-0.022	16.385	-0.083	-0.083	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.024	0.019	17.894	1.249	1.249	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.016	0.011	20.427	-0.804	-0.804	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.947	0.972	18.626	29.125	29.125	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.033	0.022	21.884	0.681	0.681	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.036	-0.022	23.055	-1.083	-1.083	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.031	0.011	25.240	-0.415	-0.415	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.955	0.979	27.833	20.150	20.150	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.009	-0.021	30.494	-0.235	-0.235	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.043	0.043	33.824	0.151	0.151	0.000	0.000	0.000	0.000
18	A	18	MET	0	-0.001	-0.009	36.519	-0.416	-0.416	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.832	-0.928	37.111	-15.900	-15.900	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.057	-0.021	31.811	-0.368	-0.368	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.049	-0.030	33.617	-0.470	-0.470	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.884	-0.932	35.965	-15.652	-15.652	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.094	-0.036	28.492	-0.260	-0.260	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.035	0.004	33.042	-0.141	-0.141	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.029	-0.029	29.300	-0.407	-0.407	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.006	0.015	29.018	-0.749	-0.749	0.000	0.000	0.000	0.000
27	A	27	PRO	0	-0.014	-0.010	29.919	0.426	0.426	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.878	-0.945	28.136	-20.579	-20.579	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.091	-0.037	29.155	-0.223	-0.223	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.022	0.021	29.581	0.671	0.671	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.032	-0.018	30.801	-0.259	-0.259	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.927	-0.944	30.031	-19.140	-19.140	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.040	0.017	34.170	-0.095	-0.095	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.880	-0.930	34.717	-16.999	-16.999	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.002	0.000	38.369	0.117	0.117	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.038	-0.023	42.104	-0.083	-0.083	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.008	0.015	45.232	0.129	0.129	0.000	0.000	0.000	0.000
38	A	38	ASN	0	0.022	0.002	49.010	-0.195	-0.195	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.011	0.023	51.662	0.078	0.078	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.840	0.907	51.354	11.701	11.701	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.027	0.026	57.635	0.021	0.021	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.065	0.037	60.728	0.009	0.009	0.000	0.000	0.000	0.000
43	A	43	GLN	0	0.000	0.012	62.013	0.229	0.229	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.013	-0.003	60.848	-0.192	-0.192	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.005	-0.026	56.806	0.075	0.075	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.013	0.004	58.841	-0.049	-0.049	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.006	0.014	60.706	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.887	-0.951	56.364	-10.981	-10.981	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.045	-0.030	60.164	-0.107	-0.107	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.013	-0.018	58.674	0.073	0.073	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.039	-0.011	62.811	0.036	0.036	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.858	-0.913	65.571	-9.370	-9.370	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.029	0.011	64.212	0.090	0.090	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.059	-0.033	64.913	-0.024	-0.024	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.050	-0.036	59.416	-0.128	-0.128	0.000	0.000	0.000	0.000
56	A	56	TYR	0	0.002	0.012	61.193	-0.063	-0.063	0.000	0.000	0.000	0.000
57	A	57	TYR	0	0.058	0.033	54.249	-0.112	-0.112	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.006	-0.002	56.808	-0.119	-0.119	0.000	0.000	0.000	0.000
59	A	59	TRP	0	-0.049	-0.039	57.661	-0.033	-0.033	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.044	-0.020	61.172	0.077	0.077	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.899	0.951	64.292	9.212	9.212	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.006	-0.016	66.886	0.060	0.060	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.025	0.007	67.657	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.024	-0.014	71.584	0.018	0.018	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.019	0.005	74.868	-0.067	-0.067	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.037	0.023	77.216	0.047	0.047	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.047	-0.045	79.778	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.027	-0.022	83.270	0.105	0.105	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.828	-0.884	82.927	-7.661	-7.661	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.028	-0.013	82.990	-0.024	-0.024	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.974	-0.958	82.335	-7.512	-7.512	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.774	-0.884	76.106	-8.328	-8.328	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.011	-0.011	76.875	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.015	0.020	71.699	-0.023	-0.023	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.782	-0.877	71.776	-8.397	-8.397	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.010	-0.025	67.489	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.031	-0.010	66.252	-0.119	-0.119	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.011	-0.009	66.699	-0.058	-0.058	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.012	0.020	66.303	-0.080	-0.080	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.009	0.006	61.428	-0.154	-0.154	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.060	-0.045	60.100	0.067	0.067	0.000	0.000	0.000	0.000
82	A	82	TRP	0	-0.027	-0.023	54.824	-0.272	-0.272	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.029	-0.025	53.154	0.133	0.133	0.000	0.000	0.000	0.000
84	A	84	MET	0	-0.061	-0.030	52.167	-0.184	-0.184	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.030	0.000	48.243	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.898	0.962	48.301	12.495	12.495	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.002	0.006	41.627	-0.022	-0.022	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.038	-0.036	44.711	0.289	0.289	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.002	0.015	39.799	-0.240	-0.240	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.050	0.021	38.367	0.399	0.399	0.000	0.000	0.000	0.000
91	A	91	MET	0	0.004	0.002	41.491	0.071	0.071	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.019	0.001	38.077	-0.476	-0.476	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.036	-0.014	36.314	0.323	0.323	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.904	-0.957	40.421	-13.279	-13.279	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.895	-0.963	41.542	-15.132	-15.132	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.020	0.001	43.596	0.184	0.184	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.073	-0.022	43.924	0.326	0.326	0.000	0.000	0.000	0.000
98	A	98	CYS	0	-0.060	-0.038	43.578	0.157	0.157	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.869	-0.909	46.228	-12.366	-12.366	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.068	-0.031	43.152	-0.064	-0.064	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.075	0.038	43.140	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	102	GLN	0	-0.056	-0.029	35.835	-0.236	-0.236	0.000	0.000	0.000	0.000
103	A	103	MET	0	0.040	0.031	41.133	0.212	0.212	0.000	0.000	0.000	0.000
104	A	104	TRP	0	0.014	-0.006	35.473	-0.643	-0.643	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.719	-0.818	39.281	-15.390	-15.390	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.014	-0.001	39.278	-0.475	-0.475	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.009	0.006	35.874	0.173	0.173	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.028	-0.029	36.204	0.220	0.220	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.039	0.017	39.287	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.869	0.938	33.867	17.305	17.305	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.038	-0.027	39.879	0.198	0.198	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.910	-0.958	41.645	-14.440	-14.440	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.007	0.006	44.636	0.088	0.088	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.033	0.020	43.963	0.040	0.040	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.059	0.017	46.607	0.227	0.227	0.000	0.000	0.000	0.000
116	A	116	SER	0	0.017	0.005	48.616	0.197	0.197	0.000	0.000	0.000	0.000
117	A	117	GLY	0	-0.003	0.000	49.247	0.212	0.212	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.044	-0.032	50.701	0.194	0.194	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.009	-0.013	52.968	0.200	0.200	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.013	-0.003	52.058	0.152	0.152	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.901	-0.931	55.891	-10.464	-10.464	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.024	0.017	57.999	0.150	0.150	0.000	0.000	0.000	0.000
123	A	123	HIS	0	-0.045	-0.027	57.572	0.272	0.272	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.027	0.012	62.718	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	PHE	0	-0.061	-0.046	64.534	0.144	0.144	0.000	0.000	0.000	0.000
126	A	126	ASN	0	0.085	0.062	63.223	0.120	0.120	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.965	0.989	67.666	8.655	8.655	0.000	0.000	0.000	0.000
128	A	128	PRO	0	-0.022	-0.014	68.879	-0.110	-0.110	0.000	0.000	0.000	0.000
129	A	129	THR	0	0.037	0.018	66.963	0.040	0.040	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.912	-0.944	70.121	-8.294	-8.294	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.016	-0.025	73.326	0.052	0.052	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.006	0.016	75.542	0.062	0.062	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.014	0.004	76.806	0.071	0.071	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.057	-0.027	73.952	-0.039	-0.039	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.876	0.929	72.178	8.331	8.331	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.024	0.022	69.298	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.021	0.012	62.854	-0.058	-0.058	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.066	-0.029	64.188	0.210	0.210	0.000	0.000	0.000	0.000
139	A	139	THR	0	0.026	0.000	64.155	-0.122	-0.122	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.027	0.015	60.367	-0.022	-0.022	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.058	-0.030	59.250	0.127	0.127	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.933	-0.968	60.591	-9.829	-9.829	0.000	0.000	0.000	0.000
143	A	143	GLY	0	-0.008	0.001	62.692	0.092	0.092	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.076	-0.042	62.477	-0.129	-0.129	0.000	0.000	0.000	0.000
145	A	145	GLN	0	-0.021	-0.012	57.596	-0.238	-0.238	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.020	-0.030	58.367	0.043	0.043	0.000	0.000	0.000	0.000
147	A	147	HIS	1	0.843	0.909	52.783	11.346	11.346	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.008	0.009	53.394	-0.023	-0.023	0.000	0.000	0.000	0.000
149	A	149	PHE	0	-0.015	-0.012	45.970	-0.062	-0.062	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.034	0.010	49.893	0.067	0.067	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.005	-0.002	43.836	-0.140	-0.140	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.034	0.007	47.299	0.088	0.088	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.004	0.023	47.361	-0.179	-0.179	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.818	-0.917	48.178	-11.515	-11.515	0.000	0.000	0.000	0.000
155	A	155	PRO	0	-0.017	-0.001	51.742	-0.083	-0.083	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.030	0.004	53.631	0.079	0.079	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.792	-0.869	55.272	-10.731	-10.731	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.028	-0.020	58.536	-0.052	-0.052	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.009	-0.002	60.990	0.081	0.081	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.012	0.002	64.421	-0.049	-0.049	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.073	-0.041	67.385	0.042	0.042	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.029	0.031	68.489	-0.102	-0.102	0.000	0.000	0.000	0.000
163	A	163	THR	0	0.008	-0.011	70.685	0.035	0.035	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.770	-0.874	73.093	-7.915	-7.915	0.000	0.000	0.000	0.000
165	A	165	ALA	0	-0.036	-0.023	75.458	-0.072	-0.072	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.710	0.806	76.969	7.780	7.780	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.043	-0.018	73.969	0.072	0.072	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.880	0.941	76.402	7.704	7.704	0.000	0.000	0.000	0.000
169	A	169	TYR	0	0.044	0.007	70.327	-0.060	-0.060	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.812	0.902	72.046	8.490	8.490	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.850	-0.916	72.473	-8.373	-8.373	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.960	-0.971	70.686	-8.783	-8.783	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.005	-0.004	67.253	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.011	-0.012	66.182	-0.129	-0.129	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.040	0.002	64.344	0.114	0.114	0.000	0.000	0.000	0.000
176	A	176	THR	0	0.076	0.044	67.031	-0.069	-0.069	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.030	0.002	69.499	-0.030	-0.030	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.870	0.925	70.893	8.170	8.170	0.000	0.000	0.000	0.000
179	A	179	THR	0	0.016	0.016	68.844	0.051	0.051	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.020	0.008	66.241	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.024	-0.019	70.013	0.047	0.047	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.845	0.916	71.172	8.882	8.882	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.928	0.967	75.665	8.213	8.213	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.842	-0.934	76.661	-8.062	-8.062	0.000	0.000	0.000	0.000
185	A	185	MET	0	-0.028	0.007	73.637	-0.053	-0.053	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.000	0.004	76.846	0.131	0.131	0.000	0.000	0.000	0.000
187	A	187	ASN	0	0.028	-0.007	77.050	-0.133	-0.133	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.967	0.985	75.384	8.083	8.083	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.739	-0.862	72.669	-8.718	-8.718	0.000	0.000	0.000	0.000
190	A	190	GLN	0	0.003	0.022	72.335	-0.056	-0.056	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.062	-0.017	72.527	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.038	0.002	67.319	-0.144	-0.144	0.000	0.000	0.000	0.000
193	A	193	ASN	0	-0.042	-0.028	70.603	0.161	0.161	0.000	0.000	0.000	0.000
194	A	194	PRO	0	-0.020	-0.010	68.868	-0.093	-0.093	0.000	0.000	0.000	0.000
195	A	195	ILE	0	0.002	0.006	68.835	-0.092	-0.092	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.031	-0.016	69.624	-0.095	-0.095	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.796	0.885	63.875	9.719	9.719	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.012	-0.015	63.694	0.114	0.114	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.833	0.912	56.389	10.903	10.903	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.015	-0.001	55.343	0.124	0.124	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.927	-0.971	56.495	-10.572	-10.572	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.902	0.950	57.458	9.916	9.916	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.727	-0.873	55.206	-11.354	-11.354	0.000	0.000	0.000	0.000
204	A	204	GLY	0	-0.016	-0.003	57.181	0.134	0.134	0.000	0.000	0.000	0.000
205	A	205	MET	0	-0.019	0.005	59.160	0.218	0.218	0.000	0.000	0.000	0.000
206	A	206	TYR	0	0.028	0.012	60.335	0.161	0.161	0.000	0.000	0.000	0.000
207	A	207	PRO	0	0.037	0.019	61.962	-0.166	-0.166	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.024	0.007	60.250	0.010	0.010	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.878	-0.955	63.069	-9.558	-9.558	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.056	-0.017	66.193	0.105	0.105	0.000	0.000	0.000	0.000
211	A	211	TRP	0	-0.020	-0.028	62.708	0.029	0.029	0.000	0.000	0.000	0.000
212	A	212	HIS	1	0.821	0.906	60.935	9.605	9.605	0.000	0.000	0.000	0.000
213	A	213	PRO	0	0.019	0.020	56.753	0.065	0.065	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.774	-0.882	58.826	-9.972	-9.972	0.000	0.000	0.000	0.000
215	A	215	PRO	0	-0.061	-0.015	58.642	-0.207	-0.207	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.030	0.027	58.561	0.183	0.183	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.908	0.938	58.994	9.830	9.830	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.027	-0.007	56.138	0.021	0.021	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.789	-0.876	53.196	-11.276	-11.276	0.000	0.000	0.000	0.000
220	A	220	ASN	0	-0.029	-0.017	48.963	-0.393	-0.393	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.044	-0.060	49.464	-0.319	-0.319	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.838	0.913	46.502	12.956	12.956	0.000	0.000	0.000	0.000
223	A	223	TYR	0	0.021	0.003	49.446	-0.115	-0.115	0.000	0.000	0.000	0.000
224	A	224	PHE	0	0.023	0.004	46.697	0.009	0.009	0.000	0.000	0.000	0.000
225	A	225	GLY	0	0.010	-0.011	51.512	-0.025	-0.025	0.000	0.000	0.000	0.000
226	A	226	ASN	0	-0.067	-0.022	53.181	0.158	0.158	0.000	0.000	0.000	0.000
227	A	227	TYR	0	0.073	0.032	56.348	0.040	0.040	0.000	0.000	0.000	0.000
228	A	228	THR	0	-0.032	-0.015	59.387	-0.056	-0.056	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.066	0.048	61.223	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.024	0.028	64.806	-0.047	-0.047	0.000	0.000	0.000	0.000
231	A	231	THR	0	0.019	-0.013	66.778	-0.092	-0.092	0.000	0.000	0.000	0.000
232	A	232	THR	0	0.038	0.007	66.582	0.021	0.021	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.045	-0.030	61.655	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	234	PRO	0	0.070	0.040	59.689	-0.077	-0.077	0.000	0.000	0.000	0.000
235	A	235	PRO	0	0.003	0.013	56.401	-0.085	-0.085	0.000	0.000	0.000	0.000
236	A	236	VAL	0	-0.033	-0.004	53.006	-0.132	-0.132	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.037	-0.032	49.439	-0.050	-0.050	0.000	0.000	0.000	0.000
238	A	238	GLN	0	-0.025	-0.010	46.206	-0.257	-0.257	0.000	0.000	0.000	0.000
239	A	239	PHE	0	0.024	0.012	43.523	0.039	0.039	0.000	0.000	0.000	0.000
240	A	240	THR	0	0.012	0.020	38.919	-0.274	-0.274	0.000	0.000	0.000	0.000
241	A	241	ASN	0	0.052	0.040	34.172	0.127	0.127	0.000	0.000	0.000	0.000
242	A	242	THR	0	-0.022	-0.024	34.705	-0.425	-0.425	0.000	0.000	0.000	0.000
243	A	243	LEU	0	0.016	0.018	36.301	-0.269	-0.269	0.000	0.000	0.000	0.000
244	A	244	THR	0	-0.025	-0.026	35.983	-0.068	-0.068	0.000	0.000	0.000	0.000
245	A	245	THR	0	-0.012	0.010	39.301	0.381	0.381	0.000	0.000	0.000	0.000
246	A	246	VAL	0	-0.010	-0.014	39.100	-0.312	-0.312	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.008	-0.013	41.408	0.366	0.366	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.018	-0.009	38.710	0.216	0.216	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.839	-0.901	43.210	-12.642	-12.642	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.913	-0.943	45.373	-12.880	-12.880	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.067	-0.046	46.222	-0.119	-0.119	0.000	0.000	0.000	0.000
252	A	252	GLY	0	-0.012	-0.007	42.175	-0.258	-0.258	0.000	0.000	0.000	0.000
253	A	253	VAL	0	-0.061	-0.039	41.446	-0.388	-0.388	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.030	0.019	42.460	-0.308	-0.308	0.000	0.000	0.000	0.000
255	A	255	PRO	0	-0.052	-0.020	44.186	0.077	0.077	0.000	0.000	0.000	0.000
256	A	256	LEU	0	0.030	0.022	43.441	-0.410	-0.410	0.000	0.000	0.000	0.000
257	A	257	CYS	0	-0.043	-0.023	43.418	0.347	0.347	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.846	0.929	46.127	11.584	11.584	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.048	0.026	48.537	0.288	0.288	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.847	-0.928	43.523	-14.155	-14.155	0.000	0.000	0.000	0.000
261	A	261	GLY	0	-0.079	-0.059	44.559	-0.192	-0.192	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.031	0.020	41.854	0.095	0.095	0.000	0.000	0.000	0.000
263	A	263	TYR	0	-0.004	-0.007	45.578	0.115	0.115	0.000	0.000	0.000	0.000
264	A	264	LEU	0	0.015	0.012	44.282	-0.154	-0.154	0.000	0.000	0.000	0.000
265	A	265	SER	0	-0.016	-0.028	48.488	0.331	0.331	0.000	0.000	0.000	0.000
266	A	266	CYS	0	-0.050	-0.021	50.378	-0.252	-0.252	0.000	0.000	0.000	0.000
267	A	267	VAL	0	0.049	0.037	52.474	0.183	0.183	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.756	-0.858	51.428	-12.088	-12.088	0.000	0.000	0.000	0.000
269	A	269	ILE	0	-0.002	0.004	54.598	-0.013	-0.013	0.000	0.000	0.000	0.000
270	A	270	MET	0	-0.016	-0.021	54.070	-0.132	-0.132	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.043	0.046	57.682	0.012	0.012	0.000	0.000	0.000	0.000
272	A	272	TRP	0	-0.027	-0.021	61.485	-0.045	-0.045	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.907	0.964	62.976	9.546	9.546	0.000	0.000	0.000	0.000
274	A	274	VAL	0	0.008	0.016	64.774	0.084	0.084	0.000	0.000	0.000	0.000
275	A	275	THR	0	-0.022	-0.021	68.437	-0.076	-0.076	0.000	0.000	0.000	0.000
276	A	276	ARG	1	0.860	0.916	69.180	8.919	8.919	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.056	-0.025	72.858	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	278	TYR	0	0.058	0.026	74.776	0.142	0.142	0.000	0.000	0.000	0.000
279	A	279	ASP	-1	-0.876	-0.921	73.457	-8.660	-8.660	0.000	0.000	0.000	0.000
280	A	280	VAL	0	-0.012	-0.001	70.223	0.035	0.035	0.000	0.000	0.000	0.000
281	A	281	HIS	0	0.017	-0.005	68.170	-0.216	-0.216	0.000	0.000	0.000	0.000
282	A	282	HIS	0	0.027	0.007	64.793	-0.156	-0.156	0.000	0.000	0.000	0.000
283	A	283	TRP	0	0.085	0.033	62.431	-0.175	-0.175	0.000	0.000	0.000	0.000
284	A	284	ARG	1	0.901	0.967	54.813	10.857	10.857	0.000	0.000	0.000	0.000
285	A	285	GLY	0	0.039	0.004	56.527	-0.020	-0.020	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.056	-0.037	51.215	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	287	PRO	0	0.002	0.003	48.390	0.057	0.057	0.000	0.000	0.000	0.000
288	A	288	ARG	1	0.839	0.913	46.693	12.562	12.562	0.000	0.000	0.000	0.000
289	A	289	TYR	0	0.011	0.005	37.037	-0.090	-0.090	0.000	0.000	0.000	0.000
290	A	290	PHE	0	0.023	-0.003	42.452	0.129	0.129	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.850	0.914	32.325	17.809	17.809	0.000	0.000	0.000	0.000
292	A	292	ILE	0	-0.012	0.000	38.865	0.028	0.028	0.000	0.000	0.000	0.000
293	A	293	THR	0	-0.016	-0.008	33.559	-0.310	-0.310	0.000	0.000	0.000	0.000
294	A	294	LEU	0	0.013	-0.002	35.700	0.382	0.382	0.000	0.000	0.000	0.000
295	A	295	ARG	1	0.838	0.887	34.461	16.086	16.086	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.910	0.972	33.341	18.558	18.558	0.000	0.000	0.000	0.000
297	A	297	ARG	1	0.815	0.907	36.575	14.934	14.934	0.000	0.000	0.000	0.000
298	A	298	TRP	0	0.026	0.008	35.902	0.290	0.290	0.000	0.000	0.000	0.000
299	A	299	VAL	0	-0.052	-0.033	40.542	0.063	0.063	0.000	0.000	0.000	0.000
300	A	300	LYS	1	0.974	0.977	44.305	13.234	13.234	0.000	0.000	0.000	0.000
301	A	301	ASN	0	0.005	-0.009	47.140	0.088	0.088	0.000	0.000	0.000	0.000
302	A	302	PRO	0	-0.047	-0.009	49.486	0.148	0.148	0.000	0.000	0.000	0.000
303	A	303	TYR	0	-0.016	-0.014	52.753	0.308	0.308	0.000	0.000	0.000	0.000
304	A	304	PRO	0	0.055	0.023	54.169	-0.132	-0.132	0.000	0.000	0.000	0.000
305	A	305	MET	0	0.093	0.043	51.763	0.253	0.253	0.000	0.000	0.000	0.000
306	A	306	ALA	0	0.021	0.008	54.773	0.113	0.113	0.000	0.000	0.000	0.000
307	A	307	SER	0	-0.024	0.008	57.866	0.238	0.238	0.000	0.000	0.000	0.000
308	A	308	LEU	0	0.047	0.024	54.756	0.154	0.154	0.000	0.000	0.000	0.000
309	A	309	ILE	0	0.033	0.021	54.489	0.146	0.146	0.000	0.000	0.000	0.000
310	A	310	SER	0	-0.014	-0.025	58.727	0.166	0.166	0.000	0.000	0.000	0.000
311	A	311	SER	0	-0.075	-0.044	60.923	0.171	0.171	0.000	0.000	0.000	0.000
312	A	312	LEU	0	0.002	0.008	57.606	0.136	0.136	0.000	0.000	0.000	0.000
313	A	313	PHE	0	0.023	-0.004	59.380	0.112	0.112	0.000	0.000	0.000	0.000
314	A	314	ASN	0	0.004	-0.006	64.152	0.178	0.178	0.000	0.000	0.000	0.000
315	A	315	ASN	0	-0.048	-0.030	64.675	0.276	0.276	0.000	0.000	0.000	0.000
316	A	316	MET	0	-0.067	-0.021	63.954	0.013	0.013	0.000	0.000	0.000	0.000
317	A	317	LEU	0	-0.024	0.009	67.697	0.095	0.095	0.000	0.000	0.000	0.000
318	A	318	PRO	0	-0.040	-0.034	70.933	0.023	0.023	0.000	0.000	0.000	0.000
319	A	319	GLN	0	0.022	0.031	70.874	0.158	0.158	0.000	0.000	0.000	0.000
320	A	320	VAL	0	-0.028	-0.016	75.362	0.090	0.090	0.000	0.000	0.000	0.000
321	A	321	GLN	0	0.004	0.007	79.107	-0.058	-0.058	0.000	0.000	0.000	0.000
322	A	322	GLY	0	0.007	-0.017	81.828	0.047	0.047	0.000	0.000	0.000	0.000
323	A	323	GLN	0	-0.027	0.003	84.826	0.094	0.094	0.000	0.000	0.000	0.000
324	A	324	PRO	0	-0.003	0.011	83.779	-0.100	-0.100	0.000	0.000	0.000	0.000
325	A	325	MET	0	0.036	0.018	81.338	0.085	0.085	0.000	0.000	0.000	0.000
326	A	326	GLU	-1	-0.954	-0.976	76.926	-8.395	-8.395	0.000	0.000	0.000	0.000
327	A	327	GLY	0	-0.030	-0.016	80.465	0.054	0.054	0.000	0.000	0.000	0.000
328	A	328	GLU	-1	-0.952	-0.981	81.627	-7.539	-7.539	0.000	0.000	0.000	0.000
329	A	329	ASN	0	-0.044	-0.025	85.005	0.068	0.068	0.000	0.000	0.000	0.000
330	A	330	THR	0	-0.016	0.007	82.926	-0.013	-0.013	0.000	0.000	0.000	0.000
331	A	331	GLN	0	-0.055	-0.046	85.624	0.102	0.102	0.000	0.000	0.000	0.000
332	A	332	VAL	0	0.032	0.008	82.607	-0.005	-0.005	0.000	0.000	0.000	0.000
333	A	333	GLU	-1	-0.942	-0.962	85.873	-7.241	-7.241	0.000	0.000	0.000	0.000
334	A	334	GLU	-1	-0.998	-0.996	85.343	-7.369	-7.369	0.000	0.000	0.000	0.000
335	A	335	VAL	0	0.022	0.000	78.961	-0.098	-0.098	0.000	0.000	0.000	0.000
336	A	336	ARG	1	0.911	0.964	82.074	7.398	7.398	0.000	0.000	0.000	0.000
337	A	337	VAL	0	-0.005	-0.004	75.834	-0.045	-0.045	0.000	0.000	0.000	0.000
338	A	338	TYR	0	-0.031	-0.021	79.231	0.030	0.030	0.000	0.000	0.000	0.000
339	A	339	ASP	-1	-0.933	-0.967	73.546	-8.833	-8.833	0.000	0.000	0.000	0.000
340	A	340	GLY	0	0.040	0.031	76.742	-0.009	-0.009	0.000	0.000	0.000	0.000
341	A	341	THR	0	-0.063	-0.042	77.545	0.120	0.120	0.000	0.000	0.000	0.000
342	A	342	GLU	-1	-0.795	-0.856	80.725	-7.795	-7.795	0.000	0.000	0.000	0.000
343	A	343	PRO	0	-0.030	-0.016	83.301	0.060	0.060	0.000	0.000	0.000	0.000
344	A	344	VAL	0	0.004	-0.005	86.797	-0.024	-0.024	0.000	0.000	0.000	0.000
345	A	345	PRO	0	0.008	0.015	87.689	0.046	0.046	0.000	0.000	0.000	0.000
346	A	346	GLY	0	-0.021	-0.015	89.902	0.064	0.064	0.000	0.000	0.000	0.000
347	A	347	ASP	-1	-0.902	-0.961	92.112	-6.913	-6.913	0.000	0.000	0.000	0.000
348	A	348	PRO	0	-0.026	-0.012	91.554	-0.095	-0.095	0.000	0.000	0.000	0.000
349	A	349	ASP	-1	-0.900	-0.946	91.519	-6.898	-6.898	0.000	0.000	0.000	0.000
350	A	350	MET	0	-0.090	-0.029	85.990	-0.065	-0.065	0.000	0.000	0.000	0.000
351	A	351	THR	0	0.002	-0.002	85.092	-0.064	-0.064	0.000	0.000	0.000	0.000
352	A	352	ARG	1	0.747	0.815	81.323	7.775	7.775	0.000	0.000	0.000	0.000
353	A	353	TYR	0	0.033	0.029	78.774	-0.059	-0.059	0.000	0.000	0.000	0.000
354	A	354	VAL	0	0.006	-0.010	73.646	-0.038	-0.038	0.000	0.000	0.000	0.000
355	A	355	ASP	-1	-0.843	-0.901	76.476	-8.323	-8.323	0.000	0.000	0.000	0.000
356	A	356	ARG	1	0.928	0.955	69.622	8.928	8.928	0.000	0.000	0.000	0.000
357	A	357	PHE	0	-0.053	-0.026	69.329	-0.160	-0.160	0.000	0.000	0.000	0.000
358	A	358	GLY	0	0.047	0.022	71.292	-0.109	-0.109	0.000	0.000	0.000	0.000
359	A	359	LYS	1	0.929	0.975	74.001	8.333	8.333	0.000	0.000	0.000	0.000
360	A	360	THR	0	0.000	0.001	77.077	0.068	0.068	0.000	0.000	0.000	0.000
361	A	361	LYS	1	0.892	0.952	80.472	7.317	7.317	0.000	0.000	0.000	0.000
362	A	362	THR	0	0.013	0.006	84.065	-0.008	-0.008	0.000	0.000	0.000	0.000
363	A	363	VAL	0	0.014	-0.003	85.690	0.061	0.061	0.000	0.000	0.000	0.000
364	A	364	PHE	0	0.007	-0.014	88.119	0.023	0.023	0.000	0.000	0.000	0.000
365	A	365	PRO	0	0.035	0.016	91.538	0.009	0.009	0.000	0.000	0.000	0.000
366	A	366	GLY	0	-0.040	-0.002	93.561	0.068	0.068	0.000	0.000	0.000	0.000
367	A	367	ASN	-1	-0.961	-0.974	91.980	-6.750	-6.750	0.000	0.000	0.000	0.000

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