FMO DATABASE

FMODB ID: 52K8Z

Calculation Name: 3GA9-L-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GA9

Chain ID: L

ChEMBL ID:

UniProt ID: Q51693

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	292
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3701637.717932
FMO2-HF: Nuclear repulsion	3588254.810976
FMO2-HF: Total energy	-113382.906956
FMO2-MP2: Total energy	-113711.054409

3D Structure

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(L:46:LYS)

Summations of interaction energy for fragment #1(L:46: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.
21.324	10.969	2.663	10.239	-2.547	-0.026

Interaction energy analysis for fragmet #1(L:46:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.971 / q_NPA : 0.999

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	L	48	THR	0	0.028	-0.006	2.392	9.066	-1.547	2.662	10.286	-2.335	-0.026
4	L	49	TYR	0	0.007	-0.014	3.863	1.561	1.819	0.001	-0.047	-0.212	0.000
5	L	50	GLY	0	0.017	0.002	7.399	0.008	0.008	0.000	0.000	0.000	0.000
6	L	51	VAL	0	0.013	0.015	10.872	0.330	0.330	0.000	0.000	0.000	0.000
7	L	52	SER	0	-0.028	-0.005	14.290	0.266	0.266	0.000	0.000	0.000	0.000
8	L	53	ALA	0	-0.007	-0.027	17.762	0.189	0.189	0.000	0.000	0.000	0.000
9	L	54	SER	0	-0.035	-0.032	20.746	-0.067	-0.067	0.000	0.000	0.000	0.000
10	L	55	HIS	0	0.100	0.050	22.655	-0.108	-0.108	0.000	0.000	0.000	0.000
11	L	56	PRO	0	0.012	0.000	20.767	-0.565	-0.565	0.000	0.000	0.000	0.000
12	L	57	LEU	0	0.046	0.030	19.753	-0.620	-0.620	0.000	0.000	0.000	0.000
13	L	58	ALA	0	0.018	0.011	20.036	-0.393	-0.393	0.000	0.000	0.000	0.000
14	L	59	VAL	0	-0.028	-0.018	15.930	-0.679	-0.679	0.000	0.000	0.000	0.000
15	L	60	GLU	-1	-0.891	-0.938	15.566	-15.723	-15.723	0.000	0.000	0.000	0.000
16	L	61	GLU	-1	-0.784	-0.890	15.078	-15.556	-15.556	0.000	0.000	0.000	0.000
17	L	62	GLY	0	0.013	0.004	14.917	-0.585	-0.585	0.000	0.000	0.000	0.000
18	L	63	MET	0	-0.024	-0.014	9.517	-1.204	-1.204	0.000	0.000	0.000	0.000
19	L	64	LYS	1	0.768	0.889	10.361	13.719	13.719	0.000	0.000	0.000	0.000
20	L	65	VAL	0	0.017	0.009	11.095	-1.289	-1.289	0.000	0.000	0.000	0.000
21	L	66	LEU	0	-0.034	-0.007	8.236	-1.194	-1.194	0.000	0.000	0.000	0.000
22	L	67	LYS	1	0.935	0.983	6.492	24.513	24.513	0.000	0.000	0.000	0.000
23	L	68	ASN	0	-0.085	-0.049	6.301	-4.495	-4.495	0.000	0.000	0.000	0.000
24	L	69	GLY	0	-0.015	-0.005	5.721	0.154	0.154	0.000	0.000	0.000	0.000
25	L	70	GLY	0	0.018	0.021	6.626	0.937	0.937	0.000	0.000	0.000	0.000
26	L	71	SER	0	-0.039	-0.047	9.094	-0.774	-0.774	0.000	0.000	0.000	0.000
27	L	72	ALA	0	0.029	-0.003	11.292	0.485	0.485	0.000	0.000	0.000	0.000
28	L	73	VAL	0	0.038	0.006	13.213	0.729	0.729	0.000	0.000	0.000	0.000
29	L	74	ASP	-1	-0.764	-0.852	13.854	-16.091	-16.091	0.000	0.000	0.000	0.000
30	L	75	ALA	0	0.009	-0.003	12.882	0.537	0.537	0.000	0.000	0.000	0.000
31	L	76	ALA	0	0.007	0.008	14.978	0.622	0.622	0.000	0.000	0.000	0.000
32	L	77	ILE	0	0.018	0.009	18.197	0.717	0.717	0.000	0.000	0.000	0.000
33	L	78	VAL	0	-0.002	0.014	16.971	0.558	0.558	0.000	0.000	0.000	0.000
34	L	79	VAL	0	-0.004	0.001	17.217	0.499	0.499	0.000	0.000	0.000	0.000
35	L	80	SER	0	-0.027	-0.025	20.022	0.625	0.625	0.000	0.000	0.000	0.000
36	L	81	TYR	0	0.000	-0.021	23.000	0.717	0.717	0.000	0.000	0.000	0.000
37	L	82	VAL	0	-0.007	-0.005	20.971	0.400	0.400	0.000	0.000	0.000	0.000
38	L	83	LEU	0	0.006	0.012	22.641	0.286	0.286	0.000	0.000	0.000	0.000
39	L	84	GLY	0	-0.014	0.009	25.521	0.340	0.340	0.000	0.000	0.000	0.000
40	L	85	VAL	0	-0.093	-0.044	27.334	0.413	0.413	0.000	0.000	0.000	0.000
41	L	86	VAL	0	-0.007	-0.025	24.967	0.274	0.274	0.000	0.000	0.000	0.000
42	L	87	GLU	-1	-0.882	-0.921	27.179	-9.985	-9.985	0.000	0.000	0.000	0.000
43	L	88	LEU	0	-0.019	-0.002	29.302	0.119	0.119	0.000	0.000	0.000	0.000
44	L	89	HIS	0	-0.009	-0.010	31.316	0.332	0.332	0.000	0.000	0.000	0.000
45	L	90	ALA	0	-0.032	-0.008	30.133	0.206	0.206	0.000	0.000	0.000	0.000
46	L	91	SER	0	-0.042	-0.015	28.465	-0.119	-0.119	0.000	0.000	0.000	0.000
47	L	92	GLY	0	0.116	0.039	30.012	0.009	0.009	0.000	0.000	0.000	0.000
48	L	93	ILE	0	-0.041	-0.019	29.862	0.087	0.087	0.000	0.000	0.000	0.000
49	L	94	GLY	0	-0.034	-0.014	32.005	0.129	0.129	0.000	0.000	0.000	0.000
50	L	95	GLY	0	0.032	0.029	33.555	0.236	0.236	0.000	0.000	0.000	0.000
51	L	96	GLY	0	0.044	-0.001	31.740	-0.009	-0.009	0.000	0.000	0.000	0.000
52	L	97	GLY	0	-0.033	-0.013	29.153	-0.070	-0.070	0.000	0.000	0.000	0.000
53	L	98	GLY	0	0.004	0.007	28.027	0.194	0.194	0.000	0.000	0.000	0.000
54	L	99	MET	0	-0.020	0.004	21.284	-0.384	-0.384	0.000	0.000	0.000	0.000
55	L	100	LEU	0	-0.022	-0.003	22.565	0.167	0.167	0.000	0.000	0.000	0.000
56	L	101	ILE	0	-0.006	-0.006	17.855	-0.505	-0.505	0.000	0.000	0.000	0.000
57	L	102	ILE	0	0.005	-0.004	18.662	0.459	0.459	0.000	0.000	0.000	0.000
58	L	103	SER	0	-0.056	-0.025	15.141	-0.862	-0.862	0.000	0.000	0.000	0.000
59	L	104	LYS	1	0.950	0.957	10.323	21.681	21.681	0.000	0.000	0.000	0.000
60	L	105	ASP	-1	-0.846	-0.912	16.260	-13.744	-13.744	0.000	0.000	0.000	0.000
61	L	106	LYS	1	0.918	0.972	19.397	12.436	12.436	0.000	0.000	0.000	0.000
62	L	107	GLU	-1	-0.782	-0.873	20.083	-11.138	-11.138	0.000	0.000	0.000	0.000
63	L	108	THR	0	-0.033	-0.021	22.075	0.495	0.495	0.000	0.000	0.000	0.000
64	L	109	PHE	0	0.025	0.008	23.786	-0.292	-0.292	0.000	0.000	0.000	0.000
65	L	110	ILE	0	0.004	0.010	24.287	0.327	0.327	0.000	0.000	0.000	0.000
66	L	111	ASP	-1	-0.797	-0.895	27.073	-8.631	-8.631	0.000	0.000	0.000	0.000
67	L	112	TYR	0	0.038	0.010	25.897	0.030	0.030	0.000	0.000	0.000	0.000
68	L	113	ARG	1	0.917	0.965	31.223	7.956	7.956	0.000	0.000	0.000	0.000
69	L	114	GLU	-1	-0.825	-0.903	33.983	-8.064	-8.064	0.000	0.000	0.000	0.000
70	L	115	THR	0	0.012	0.017	37.081	0.043	0.043	0.000	0.000	0.000	0.000
71	L	116	THR	0	-0.043	-0.035	40.010	-0.018	-0.018	0.000	0.000	0.000	0.000
72	L	117	PRO	0	-0.013	0.014	43.746	-0.013	-0.013	0.000	0.000	0.000	0.000
73	L	118	TYR	0	0.017	0.008	45.747	0.111	0.111	0.000	0.000	0.000	0.000
74	L	119	PHE	0	-0.043	-0.050	49.115	0.000	0.000	0.000	0.000	0.000	0.000
75	L	120	THR	0	0.011	0.015	51.757	-0.020	-0.020	0.000	0.000	0.000	0.000
76	L	121	GLY	0	0.002	0.017	55.468	0.078	0.078	0.000	0.000	0.000	0.000
77	L	122	ASN	0	-0.017	0.008	54.993	-0.033	-0.033	0.000	0.000	0.000	0.000
78	L	123	GLN	0	-0.060	-0.031	51.407	0.150	0.150	0.000	0.000	0.000	0.000
79	L	124	LYS	1	0.870	0.941	46.061	6.347	6.347	0.000	0.000	0.000	0.000
80	L	125	PRO	0	0.046	0.000	47.357	-0.014	-0.014	0.000	0.000	0.000	0.000
81	L	126	HIS	0	0.013	0.015	45.833	0.027	0.027	0.000	0.000	0.000	0.000
82	L	127	ILE	0	-0.017	-0.008	41.516	-0.093	-0.093	0.000	0.000	0.000	0.000
83	L	128	GLY	0	0.046	0.019	40.599	0.111	0.111	0.000	0.000	0.000	0.000
84	L	129	VAL	0	-0.022	-0.018	38.278	-0.035	-0.035	0.000	0.000	0.000	0.000
85	L	130	PRO	0	0.008	0.008	35.382	-0.092	-0.092	0.000	0.000	0.000	0.000
86	L	131	GLY	0	0.064	0.044	33.545	0.040	0.040	0.000	0.000	0.000	0.000
87	L	132	PHE	0	0.015	-0.001	26.259	-0.220	-0.220	0.000	0.000	0.000	0.000
88	L	133	VAL	0	-0.011	0.003	28.650	-0.295	-0.295	0.000	0.000	0.000	0.000
89	L	134	ALA	0	0.048	0.022	28.910	-0.222	-0.222	0.000	0.000	0.000	0.000
90	L	135	GLY	0	-0.007	-0.009	28.269	-0.176	-0.176	0.000	0.000	0.000	0.000
91	L	136	MET	0	-0.040	-0.011	23.915	-0.485	-0.485	0.000	0.000	0.000	0.000
92	L	137	GLU	-1	-0.842	-0.916	24.222	-10.095	-10.095	0.000	0.000	0.000	0.000
93	L	138	TYR	0	0.001	0.005	25.509	-0.246	-0.246	0.000	0.000	0.000	0.000
94	L	139	ILE	0	0.001	-0.014	20.951	-0.247	-0.247	0.000	0.000	0.000	0.000
95	L	140	HIS	1	0.839	0.894	19.999	12.151	12.151	0.000	0.000	0.000	0.000
96	L	141	ASP	-1	-0.879	-0.933	21.491	-11.341	-11.341	0.000	0.000	0.000	0.000
97	L	142	ASN	0	-0.102	-0.044	23.287	0.137	0.137	0.000	0.000	0.000	0.000
98	L	143	TYR	0	-0.033	-0.037	18.668	-0.108	-0.108	0.000	0.000	0.000	0.000
99	L	144	GLY	0	0.005	0.019	17.436	-0.707	-0.707	0.000	0.000	0.000	0.000
100	L	145	SER	0	-0.090	-0.046	14.420	-0.227	-0.227	0.000	0.000	0.000	0.000
101	L	146	LEU	0	0.030	0.019	12.889	0.311	0.311	0.000	0.000	0.000	0.000
102	L	147	PRO	0	0.020	0.034	16.644	0.808	0.808	0.000	0.000	0.000	0.000
103	L	148	MET	0	0.057	0.015	20.019	-0.352	-0.352	0.000	0.000	0.000	0.000
104	L	149	GLY	0	0.030	0.002	22.260	0.125	0.125	0.000	0.000	0.000	0.000
105	L	150	GLU	-1	-0.917	-0.969	17.533	-14.855	-14.855	0.000	0.000	0.000	0.000
106	L	151	LEU	0	-0.028	-0.013	16.655	-0.189	-0.189	0.000	0.000	0.000	0.000
107	L	152	LEU	0	0.024	0.007	19.960	0.122	0.122	0.000	0.000	0.000	0.000
108	L	153	GLN	0	-0.037	-0.005	21.439	0.444	0.444	0.000	0.000	0.000	0.000
109	L	154	PRO	0	0.033	0.013	19.060	0.398	0.398	0.000	0.000	0.000	0.000
110	L	155	ALA	0	0.024	0.026	22.089	0.286	0.286	0.000	0.000	0.000	0.000
111	L	156	ILE	0	-0.001	0.001	24.993	0.475	0.475	0.000	0.000	0.000	0.000
112	L	157	ASN	0	-0.005	-0.005	22.908	0.679	0.679	0.000	0.000	0.000	0.000
113	L	158	TYR	0	0.008	-0.010	20.775	0.400	0.400	0.000	0.000	0.000	0.000
114	L	159	ALA	0	-0.016	0.008	27.285	0.312	0.312	0.000	0.000	0.000	0.000
115	L	160	GLU	-1	-0.875	-0.935	29.707	-8.811	-8.811	0.000	0.000	0.000	0.000
116	L	161	LYS	1	0.864	0.920	28.718	10.030	10.030	0.000	0.000	0.000	0.000
117	L	162	GLY	0	0.034	0.038	30.107	0.157	0.157	0.000	0.000	0.000	0.000
118	L	163	PHE	0	-0.017	-0.011	27.340	-0.413	-0.413	0.000	0.000	0.000	0.000
119	L	164	LYS	1	0.978	0.997	28.391	9.724	9.724	0.000	0.000	0.000	0.000
120	L	165	VAL	0	-0.038	-0.009	29.572	-0.254	-0.254	0.000	0.000	0.000	0.000
121	L	166	ASP	-1	-0.776	-0.877	29.236	-9.373	-9.373	0.000	0.000	0.000	0.000
122	L	167	ASP	-1	-0.806	-0.917	31.374	-8.318	-8.318	0.000	0.000	0.000	0.000
123	L	168	SER	0	-0.106	-0.060	31.080	0.243	0.243	0.000	0.000	0.000	0.000
124	L	169	LEU	0	0.034	0.011	32.234	0.231	0.231	0.000	0.000	0.000	0.000
125	L	170	THR	0	0.017	0.003	34.261	0.285	0.285	0.000	0.000	0.000	0.000
126	L	171	MET	0	0.006	0.012	35.433	0.243	0.243	0.000	0.000	0.000	0.000
127	L	172	ARG	1	0.881	0.928	34.703	7.927	7.927	0.000	0.000	0.000	0.000
128	L	173	LEU	0	-0.012	0.000	37.382	0.174	0.174	0.000	0.000	0.000	0.000
129	L	174	ASP	-1	-0.861	-0.917	40.059	-6.482	-6.482	0.000	0.000	0.000	0.000
130	L	175	LEU	0	-0.040	-0.029	40.107	0.153	0.153	0.000	0.000	0.000	0.000
131	L	176	ALA	0	-0.058	-0.024	41.119	0.123	0.123	0.000	0.000	0.000	0.000
132	L	177	LYS	1	0.862	0.951	43.162	6.389	6.389	0.000	0.000	0.000	0.000
133	L	178	PRO	0	0.006	-0.012	45.718	0.095	0.095	0.000	0.000	0.000	0.000
134	L	179	ARG	1	0.896	0.956	41.351	6.891	6.891	0.000	0.000	0.000	0.000
135	L	180	ILE	0	-0.055	-0.044	41.493	0.044	0.044	0.000	0.000	0.000	0.000
136	L	181	TYR	0	-0.025	0.012	45.748	-0.037	-0.037	0.000	0.000	0.000	0.000
137	L	182	SER	0	-0.026	-0.026	46.907	0.129	0.129	0.000	0.000	0.000	0.000
138	L	183	ASP	-1	-0.776	-0.894	47.155	-6.143	-6.143	0.000	0.000	0.000	0.000
139	L	184	LYS	1	0.843	0.933	44.750	6.435	6.435	0.000	0.000	0.000	0.000
140	L	185	LEU	0	-0.037	-0.028	42.051	-0.153	-0.153	0.000	0.000	0.000	0.000
141	L	186	SER	0	0.075	0.036	43.001	-0.146	-0.146	0.000	0.000	0.000	0.000
142	L	187	ILE	0	-0.039	-0.013	37.757	-0.019	-0.019	0.000	0.000	0.000	0.000
143	L	188	PHE	0	-0.020	-0.014	36.091	-0.126	-0.126	0.000	0.000	0.000	0.000
144	L	189	TYR	0	-0.078	-0.062	40.139	-0.051	-0.051	0.000	0.000	0.000	0.000
145	L	190	PRO	0	0.043	0.039	41.112	0.164	0.164	0.000	0.000	0.000	0.000
146	L	191	ASN	0	-0.017	-0.029	44.153	0.099	0.099	0.000	0.000	0.000	0.000
147	L	192	GLY	0	0.013	0.015	47.479	0.081	0.081	0.000	0.000	0.000	0.000
148	L	193	GLU	-1	-0.829	-0.915	45.319	-6.216	-6.216	0.000	0.000	0.000	0.000
149	L	194	PRO	0	-0.035	-0.006	41.042	-0.098	-0.098	0.000	0.000	0.000	0.000
150	L	195	ILE	0	-0.003	0.003	36.672	-0.008	-0.008	0.000	0.000	0.000	0.000
151	L	196	GLU	-1	-0.915	-0.940	38.340	-7.211	-7.211	0.000	0.000	0.000	0.000
152	L	197	THR	0	0.007	-0.026	33.176	-0.147	-0.147	0.000	0.000	0.000	0.000
153	L	198	GLY	0	-0.120	-0.064	32.922	0.078	0.078	0.000	0.000	0.000	0.000
154	L	199	GLU	-1	-0.888	-0.929	33.771	-7.873	-7.873	0.000	0.000	0.000	0.000
155	L	200	THR	0	-0.047	-0.025	31.766	-0.359	-0.359	0.000	0.000	0.000	0.000
156	L	201	LEU	0	-0.005	0.010	32.883	0.243	0.243	0.000	0.000	0.000	0.000
157	L	202	ILE	0	0.003	-0.001	32.612	-0.278	-0.278	0.000	0.000	0.000	0.000
158	L	203	GLN	0	-0.018	-0.012	31.894	0.416	0.416	0.000	0.000	0.000	0.000
159	L	204	THR	0	0.074	0.026	34.200	-0.125	-0.125	0.000	0.000	0.000	0.000
160	L	205	ASP	-1	-0.811	-0.898	36.101	-7.442	-7.442	0.000	0.000	0.000	0.000
161	L	206	LEU	0	0.014	0.019	31.525	-0.016	-0.016	0.000	0.000	0.000	0.000
162	L	207	ALA	0	0.070	0.026	31.441	-0.156	-0.156	0.000	0.000	0.000	0.000
163	L	208	ARG	1	0.811	0.889	32.296	7.439	7.439	0.000	0.000	0.000	0.000
164	L	209	THR	0	-0.033	-0.018	33.824	0.064	0.064	0.000	0.000	0.000	0.000
165	L	210	LEU	0	0.015	0.001	28.134	-0.071	-0.071	0.000	0.000	0.000	0.000
166	L	211	LYS	1	0.842	0.911	29.754	8.986	8.986	0.000	0.000	0.000	0.000
167	L	212	LYS	1	0.775	0.871	31.179	7.852	7.852	0.000	0.000	0.000	0.000
168	L	213	ILE	0	-0.012	0.001	28.828	0.036	0.036	0.000	0.000	0.000	0.000
169	L	214	GLN	0	-0.071	-0.038	24.612	0.229	0.229	0.000	0.000	0.000	0.000
170	L	215	LYS	1	0.903	0.958	28.247	8.280	8.280	0.000	0.000	0.000	0.000
171	L	216	GLU	-1	-0.874	-0.933	30.783	-8.042	-8.042	0.000	0.000	0.000	0.000
172	L	217	GLY	0	0.055	0.046	29.262	0.075	0.075	0.000	0.000	0.000	0.000
173	L	218	ALA	0	0.030	-0.002	30.278	0.262	0.262	0.000	0.000	0.000	0.000
174	L	219	LYS	1	0.860	0.911	32.089	8.003	8.003	0.000	0.000	0.000	0.000
175	L	220	GLY	0	-0.008	0.007	33.917	0.238	0.238	0.000	0.000	0.000	0.000
176	L	221	PHE	0	-0.054	-0.046	33.592	0.109	0.109	0.000	0.000	0.000	0.000
177	L	222	TYR	0	-0.046	-0.060	32.757	0.120	0.120	0.000	0.000	0.000	0.000
178	L	223	GLU	-1	-0.833	-0.898	37.597	-7.299	-7.299	0.000	0.000	0.000	0.000
179	L	224	GLY	0	0.004	0.005	39.396	-0.089	-0.089	0.000	0.000	0.000	0.000
180	L	225	GLY	0	-0.023	-0.036	41.429	0.097	0.097	0.000	0.000	0.000	0.000
181	L	226	VAL	0	0.065	0.043	36.566	0.142	0.142	0.000	0.000	0.000	0.000
182	L	227	ALA	0	0.079	0.059	39.818	0.097	0.097	0.000	0.000	0.000	0.000
183	L	228	ARG	1	0.961	0.971	41.321	6.703	6.703	0.000	0.000	0.000	0.000
184	L	229	ALA	0	-0.020	0.003	41.925	0.155	0.155	0.000	0.000	0.000	0.000
185	L	230	ILE	0	0.028	0.012	38.048	0.132	0.132	0.000	0.000	0.000	0.000
186	L	231	SER	0	-0.048	-0.024	42.667	0.144	0.144	0.000	0.000	0.000	0.000
187	L	232	LYS	1	0.975	0.980	45.771	6.145	6.145	0.000	0.000	0.000	0.000
188	L	233	THR	0	-0.075	-0.051	44.318	0.167	0.167	0.000	0.000	0.000	0.000
189	L	234	ALA	0	0.029	0.018	43.841	0.063	0.063	0.000	0.000	0.000	0.000
190	L	235	LYS	1	0.855	0.933	46.004	5.996	5.996	0.000	0.000	0.000	0.000
191	L	236	ILE	0	0.010	0.022	43.334	0.070	0.070	0.000	0.000	0.000	0.000
192	L	237	SER	0	0.009	-0.015	46.742	-0.026	-0.026	0.000	0.000	0.000	0.000
193	L	238	LEU	0	0.057	-0.006	44.472	-0.125	-0.125	0.000	0.000	0.000	0.000
194	L	239	GLU	-1	-0.800	-0.885	43.924	-6.738	-6.738	0.000	0.000	0.000	0.000
195	L	240	ASP	-1	-0.844	-0.876	43.940	-6.498	-6.498	0.000	0.000	0.000	0.000
196	L	241	ILE	0	-0.051	-0.025	39.520	-0.156	-0.156	0.000	0.000	0.000	0.000
197	L	242	LYS	1	0.839	0.898	39.461	6.608	6.608	0.000	0.000	0.000	0.000
198	L	243	GLY	0	-0.013	0.004	39.503	-0.135	-0.135	0.000	0.000	0.000	0.000
199	L	244	TYR	0	-0.044	-0.024	33.137	-0.133	-0.133	0.000	0.000	0.000	0.000
200	L	245	LYS	1	0.919	0.952	35.119	7.586	7.586	0.000	0.000	0.000	0.000
201	L	246	VAL	0	0.009	0.018	29.106	0.042	0.042	0.000	0.000	0.000	0.000
202	L	247	GLU	-1	-0.859	-0.905	32.317	-7.769	-7.769	0.000	0.000	0.000	0.000
203	L	248	VAL	0	-0.003	-0.003	27.721	-0.271	-0.271	0.000	0.000	0.000	0.000
204	L	249	ARG	1	0.762	0.860	29.373	8.555	8.555	0.000	0.000	0.000	0.000
205	L	250	LYS	1	0.830	0.892	25.829	10.157	10.157	0.000	0.000	0.000	0.000
206	L	251	PRO	0	-0.015	-0.013	25.190	0.209	0.209	0.000	0.000	0.000	0.000
207	L	252	VAL	0	-0.036	-0.005	28.358	0.165	0.165	0.000	0.000	0.000	0.000
208	L	253	LYS	1	0.866	0.934	26.739	9.721	9.721	0.000	0.000	0.000	0.000
209	L	254	GLY	0	0.028	0.001	29.127	0.371	0.371	0.000	0.000	0.000	0.000
210	L	255	ASN	0	-0.056	-0.020	29.131	-0.300	-0.300	0.000	0.000	0.000	0.000
211	L	256	TYR	0	0.027	0.002	28.109	0.256	0.256	0.000	0.000	0.000	0.000
212	L	257	MET	0	0.009	0.003	28.509	-0.410	-0.410	0.000	0.000	0.000	0.000
213	L	258	GLY	0	-0.020	0.005	28.176	-0.211	-0.211	0.000	0.000	0.000	0.000
214	L	259	TYR	0	-0.059	-0.023	21.853	-0.543	-0.543	0.000	0.000	0.000	0.000
215	L	260	ASP	-1	-0.790	-0.870	24.104	-10.537	-10.537	0.000	0.000	0.000	0.000
216	L	261	VAL	0	-0.089	-0.062	24.452	-0.340	-0.340	0.000	0.000	0.000	0.000
217	L	262	TYR	0	-0.023	-0.026	22.907	0.302	0.302	0.000	0.000	0.000	0.000
218	L	263	THR	0	-0.007	-0.005	25.587	-0.087	-0.087	0.000	0.000	0.000	0.000
219	L	264	ALA	0	0.029	0.017	27.709	0.052	0.052	0.000	0.000	0.000	0.000
220	L	265	PRO	0	-0.006	0.010	29.791	0.246	0.246	0.000	0.000	0.000	0.000
221	L	266	PRO	0	0.035	0.017	32.873	-0.015	-0.015	0.000	0.000	0.000	0.000
222	L	267	PRO	0	-0.002	0.003	34.958	-0.069	-0.069	0.000	0.000	0.000	0.000
223	L	268	PHE	0	-0.019	-0.008	30.913	0.045	0.045	0.000	0.000	0.000	0.000
224	L	269	SER	0	-0.014	-0.030	33.434	0.236	0.236	0.000	0.000	0.000	0.000
225	L	270	GLY	0	0.075	0.039	31.346	0.009	0.009	0.000	0.000	0.000	0.000
226	L	271	VAL	0	0.013	0.001	32.008	-0.042	-0.042	0.000	0.000	0.000	0.000
227	L	272	THR	0	0.043	0.019	35.094	0.011	0.011	0.000	0.000	0.000	0.000
228	L	273	LEU	0	0.011	0.020	29.201	0.075	0.075	0.000	0.000	0.000	0.000
229	L	274	LEU	0	0.025	0.005	30.650	-0.019	-0.019	0.000	0.000	0.000	0.000
230	L	275	GLN	0	-0.031	-0.031	32.967	0.067	0.067	0.000	0.000	0.000	0.000
231	L	276	MET	0	-0.034	-0.023	35.570	0.086	0.086	0.000	0.000	0.000	0.000
232	L	277	LEU	0	-0.022	-0.002	29.660	0.064	0.064	0.000	0.000	0.000	0.000
233	L	278	LYS	1	0.828	0.908	33.525	8.486	8.486	0.000	0.000	0.000	0.000
234	L	279	LEU	0	-0.041	-0.016	35.546	0.143	0.143	0.000	0.000	0.000	0.000
235	L	280	ALA	0	-0.022	-0.011	35.571	0.138	0.138	0.000	0.000	0.000	0.000
236	L	281	GLU	-1	-0.787	-0.906	33.218	-8.676	-8.676	0.000	0.000	0.000	0.000
237	L	282	LYS	1	0.901	0.968	36.098	7.066	7.066	0.000	0.000	0.000	0.000
238	L	283	LYS	1	0.771	0.879	39.358	6.798	6.798	0.000	0.000	0.000	0.000
239	L	284	GLU	-1	-0.807	-0.902	37.820	-7.435	-7.435	0.000	0.000	0.000	0.000
240	L	285	VAL	0	0.021	0.025	37.812	0.066	0.066	0.000	0.000	0.000	0.000
241	L	286	TYR	0	-0.003	0.001	33.300	-0.004	-0.004	0.000	0.000	0.000	0.000
242	L	287	LYS	1	0.843	0.901	37.289	7.384	7.384	0.000	0.000	0.000	0.000
243	L	288	ASP	-1	-0.802	-0.895	40.226	-6.689	-6.689	0.000	0.000	0.000	0.000
244	L	289	VAL	0	-0.028	-0.017	35.514	0.084	0.084	0.000	0.000	0.000	0.000
245	L	290	ASP	-1	-0.917	-0.947	38.954	-7.589	-7.589	0.000	0.000	0.000	0.000
246	L	291	HIS	0	-0.044	-0.016	40.865	0.167	0.167	0.000	0.000	0.000	0.000
247	L	292	THR	0	0.044	0.015	41.940	0.031	0.031	0.000	0.000	0.000	0.000
248	L	293	ALA	0	0.026	0.002	43.370	-0.046	-0.046	0.000	0.000	0.000	0.000
249	L	294	THR	0	0.031	0.018	44.759	0.068	0.068	0.000	0.000	0.000	0.000
250	L	295	TYR	0	0.022	0.032	34.912	-0.043	-0.043	0.000	0.000	0.000	0.000
251	L	296	MET	0	0.006	-0.021	41.409	-0.046	-0.046	0.000	0.000	0.000	0.000
252	L	297	SER	0	0.005	0.011	42.662	0.062	0.062	0.000	0.000	0.000	0.000
253	L	298	LYS	1	0.800	0.878	42.700	6.728	6.728	0.000	0.000	0.000	0.000
254	L	299	MET	0	-0.016	0.003	36.144	-0.028	-0.028	0.000	0.000	0.000	0.000
255	L	300	GLU	-1	-0.787	-0.879	40.966	-6.379	-6.379	0.000	0.000	0.000	0.000
256	L	301	GLU	-1	-0.882	-0.935	43.826	-6.323	-6.323	0.000	0.000	0.000	0.000
257	L	302	ILE	0	-0.062	-0.037	38.669	0.036	0.036	0.000	0.000	0.000	0.000
258	L	303	SER	0	-0.018	-0.002	40.595	-0.037	-0.037	0.000	0.000	0.000	0.000
259	L	304	ARG	1	0.898	0.928	41.504	6.148	6.148	0.000	0.000	0.000	0.000
260	L	305	ILE	0	-0.045	-0.013	43.253	0.067	0.067	0.000	0.000	0.000	0.000
261	L	306	ALA	0	0.047	0.017	39.413	0.033	0.033	0.000	0.000	0.000	0.000
262	L	307	TYR	0	-0.014	-0.018	37.881	-0.027	-0.027	0.000	0.000	0.000	0.000
263	L	308	GLN	0	-0.049	-0.019	42.744	0.120	0.120	0.000	0.000	0.000	0.000
264	L	309	ASP	-1	-0.798	-0.883	42.599	-6.738	-6.738	0.000	0.000	0.000	0.000
265	L	310	ARG	1	0.921	0.961	38.120	7.368	7.368	0.000	0.000	0.000	0.000
266	L	311	LYS	1	0.977	0.992	42.468	5.985	5.985	0.000	0.000	0.000	0.000
267	L	312	LYS	1	0.835	0.925	45.645	6.046	6.046	0.000	0.000	0.000	0.000
268	L	313	ASN	0	-0.007	-0.014	43.092	-0.020	-0.020	0.000	0.000	0.000	0.000
269	L	314	LEU	0	-0.089	-0.032	42.067	-0.101	-0.101	0.000	0.000	0.000	0.000
270	L	315	GLY	0	-0.018	0.004	46.097	0.075	0.075	0.000	0.000	0.000	0.000
271	L	316	ASP	-1	-0.852	-0.922	49.850	-5.759	-5.759	0.000	0.000	0.000	0.000
272	L	317	PRO	0	0.024	0.007	50.597	-0.083	-0.083	0.000	0.000	0.000	0.000
273	L	318	ASN	0	-0.025	-0.026	52.065	-0.035	-0.035	0.000	0.000	0.000	0.000
274	L	319	TYR	0	0.001	0.017	44.803	0.014	0.014	0.000	0.000	0.000	0.000
275	L	320	VAL	0	0.041	0.000	47.475	-0.028	-0.028	0.000	0.000	0.000	0.000
276	L	321	ASN	0	-0.046	-0.020	42.647	-0.190	-0.190	0.000	0.000	0.000	0.000
277	L	322	MET	0	0.027	0.029	41.334	-0.130	-0.130	0.000	0.000	0.000	0.000
278	L	323	ASP	-1	-0.800	-0.900	36.800	-8.028	-8.028	0.000	0.000	0.000	0.000
279	L	324	PRO	0	0.037	0.000	34.802	0.069	0.069	0.000	0.000	0.000	0.000
280	L	325	ASN	0	0.002	-0.007	32.494	-0.253	-0.253	0.000	0.000	0.000	0.000
281	L	326	LYS	1	0.841	0.916	35.384	7.342	7.342	0.000	0.000	0.000	0.000
282	L	327	MET	0	-0.018	0.001	38.895	0.053	0.053	0.000	0.000	0.000	0.000
283	L	328	VAL	0	-0.003	-0.002	33.477	-0.003	-0.003	0.000	0.000	0.000	0.000
284	L	329	SER	0	-0.004	0.015	35.845	-0.094	-0.094	0.000	0.000	0.000	0.000
285	L	330	ASP	-1	-0.753	-0.885	35.962	-7.994	-7.994	0.000	0.000	0.000	0.000
286	L	331	LYS	1	0.940	0.982	38.773	6.835	6.835	0.000	0.000	0.000	0.000
287	L	332	TYR	0	-0.002	-0.008	40.523	0.185	0.185	0.000	0.000	0.000	0.000
288	L	333	ILE	0	0.039	0.014	36.961	0.149	0.149	0.000	0.000	0.000	0.000
289	L	334	SER	0	-0.110	-0.084	41.197	0.137	0.137	0.000	0.000	0.000	0.000
290	L	335	THR	0	-0.066	-0.019	43.840	0.117	0.117	0.000	0.000	0.000	0.000
291	L	336	MET	0	-0.035	0.012	41.430	0.058	0.058	0.000	0.000	0.000	0.000
292	L	337	LYS	1	0.952	0.976	45.628	6.269	6.269	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(L:46:LYS)