FMO DATABASE

FMODB ID: 4948N

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3701535.725345
FMO2-HF: Nuclear repulsion	3588155.103699
FMO2-HF: Total energy	-113380.621646
FMO2-MP2: Total energy	-113708.838774

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.
16.768	7.428	2.504	9.375	-2.54	-0.028

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 : 0.956 / q_NPA : 0.994

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	0.006	-0.015	2.383	4.296	-5.269	2.505	9.404	-2.344	-0.028
4	L	49	TYR	0	0.018	-0.011	4.051	0.039	0.264	-0.001	-0.029	-0.196	0.000
5	L	50	GLY	0	0.013	0.002	7.407	-0.307	-0.307	0.000	0.000	0.000	0.000
6	L	51	VAL	0	0.016	0.016	10.873	0.363	0.363	0.000	0.000	0.000	0.000
7	L	52	SER	0	-0.034	-0.008	14.292	0.196	0.196	0.000	0.000	0.000	0.000
8	L	53	ALA	0	-0.007	-0.029	17.763	0.197	0.197	0.000	0.000	0.000	0.000
9	L	54	SER	0	-0.002	0.001	20.747	-0.102	-0.102	0.000	0.000	0.000	0.000
10	L	55	HIS	0	0.125	0.082	22.647	-0.088	-0.088	0.000	0.000	0.000	0.000
11	L	56	PRO	0	0.017	0.006	20.820	-0.556	-0.556	0.000	0.000	0.000	0.000
12	L	57	LEU	0	0.051	0.022	19.829	-0.574	-0.574	0.000	0.000	0.000	0.000
13	L	58	ALA	0	0.018	0.009	20.156	-0.397	-0.397	0.000	0.000	0.000	0.000
14	L	59	VAL	0	-0.026	-0.017	15.729	-0.652	-0.652	0.000	0.000	0.000	0.000
15	L	60	GLU	-1	-0.959	-0.978	15.561	-15.340	-15.340	0.000	0.000	0.000	0.000
16	L	61	GLU	-1	-0.845	-0.926	15.204	-15.476	-15.476	0.000	0.000	0.000	0.000
17	L	62	GLY	0	0.011	0.001	14.923	-0.591	-0.591	0.000	0.000	0.000	0.000
18	L	63	MET	0	-0.016	-0.010	9.699	-1.188	-1.188	0.000	0.000	0.000	0.000
19	L	64	LYS	1	0.925	0.976	10.504	14.688	14.688	0.000	0.000	0.000	0.000
20	L	65	VAL	0	-0.008	-0.004	11.121	-1.429	-1.429	0.000	0.000	0.000	0.000
21	L	66	LEU	0	-0.024	-0.004	8.239	-1.115	-1.115	0.000	0.000	0.000	0.000
22	L	67	LYS	1	0.939	0.983	6.665	25.804	25.804	0.000	0.000	0.000	0.000
23	L	68	ASN	0	-0.092	-0.046	6.312	-5.494	-5.494	0.000	0.000	0.000	0.000
24	L	69	GLY	0	-0.014	-0.006	5.756	0.042	0.042	0.000	0.000	0.000	0.000
25	L	70	GLY	0	0.026	0.024	6.655	1.148	1.148	0.000	0.000	0.000	0.000
26	L	71	SER	0	0.004	-0.001	9.150	-0.414	-0.414	0.000	0.000	0.000	0.000
27	L	72	ALA	0	0.027	-0.003	11.492	0.333	0.333	0.000	0.000	0.000	0.000
28	L	73	VAL	0	0.034	0.006	13.473	0.561	0.561	0.000	0.000	0.000	0.000
29	L	74	ASP	-1	-0.750	-0.867	13.927	-15.323	-15.323	0.000	0.000	0.000	0.000
30	L	75	ALA	0	-0.008	-0.012	12.973	0.424	0.424	0.000	0.000	0.000	0.000
31	L	76	ALA	0	0.011	0.011	15.034	0.533	0.533	0.000	0.000	0.000	0.000
32	L	77	ILE	0	0.025	0.028	18.218	0.654	0.654	0.000	0.000	0.000	0.000
33	L	78	VAL	0	-0.011	0.010	16.917	0.501	0.501	0.000	0.000	0.000	0.000
34	L	79	VAL	0	0.002	0.001	17.176	0.463	0.463	0.000	0.000	0.000	0.000
35	L	80	SER	0	-0.030	-0.042	20.033	0.569	0.569	0.000	0.000	0.000	0.000
36	L	81	TYR	0	-0.007	-0.026	23.052	0.555	0.555	0.000	0.000	0.000	0.000
37	L	82	VAL	0	0.000	0.002	20.996	0.383	0.383	0.000	0.000	0.000	0.000
38	L	83	LEU	0	0.006	0.011	22.656	0.281	0.281	0.000	0.000	0.000	0.000
39	L	84	GLY	0	-0.017	0.007	25.527	0.332	0.332	0.000	0.000	0.000	0.000
40	L	85	VAL	0	-0.087	-0.039	27.398	0.398	0.398	0.000	0.000	0.000	0.000
41	L	86	VAL	0	-0.010	-0.028	24.936	0.273	0.273	0.000	0.000	0.000	0.000
42	L	87	GLU	-1	-0.910	-0.958	27.365	-9.835	-9.835	0.000	0.000	0.000	0.000
43	L	88	LEU	0	-0.026	-0.003	29.303	0.133	0.133	0.000	0.000	0.000	0.000
44	L	89	HIS	0	-0.007	-0.007	31.514	0.313	0.313	0.000	0.000	0.000	0.000
45	L	90	ALA	0	-0.029	-0.008	30.145	0.211	0.211	0.000	0.000	0.000	0.000
46	L	91	SER	0	-0.042	-0.017	28.409	-0.088	-0.088	0.000	0.000	0.000	0.000
47	L	92	GLY	0	0.120	0.043	30.025	-0.003	-0.003	0.000	0.000	0.000	0.000
48	L	93	ILE	0	-0.048	-0.022	29.896	0.093	0.093	0.000	0.000	0.000	0.000
49	L	94	GLY	0	-0.034	-0.015	32.059	0.129	0.129	0.000	0.000	0.000	0.000
50	L	95	GLY	0	0.043	0.033	33.572	0.231	0.231	0.000	0.000	0.000	0.000
51	L	96	GLY	0	0.044	0.000	31.763	-0.007	-0.007	0.000	0.000	0.000	0.000
52	L	97	GLY	0	-0.042	-0.021	29.175	-0.075	-0.075	0.000	0.000	0.000	0.000
53	L	98	GLY	0	-0.001	0.001	28.051	0.192	0.192	0.000	0.000	0.000	0.000
54	L	99	MET	0	-0.012	0.012	21.355	-0.368	-0.368	0.000	0.000	0.000	0.000
55	L	100	LEU	0	-0.017	-0.002	22.628	0.186	0.186	0.000	0.000	0.000	0.000
56	L	101	ILE	0	-0.008	-0.006	18.342	-0.464	-0.464	0.000	0.000	0.000	0.000
57	L	102	ILE	0	0.002	-0.004	18.990	0.424	0.424	0.000	0.000	0.000	0.000
58	L	103	SER	0	-0.060	-0.028	16.246	-0.720	-0.720	0.000	0.000	0.000	0.000
59	L	104	LYS	1	0.954	0.950	11.405	19.562	19.562	0.000	0.000	0.000	0.000
60	L	105	ASP	-1	-0.840	-0.900	17.254	-12.507	-12.507	0.000	0.000	0.000	0.000
61	L	106	LYS	1	0.940	0.975	20.404	11.903	11.903	0.000	0.000	0.000	0.000
62	L	107	GLU	-1	-0.842	-0.886	20.964	-11.062	-11.062	0.000	0.000	0.000	0.000
63	L	108	THR	0	-0.049	-0.042	23.228	0.413	0.413	0.000	0.000	0.000	0.000
64	L	109	PHE	0	0.027	0.005	24.294	-0.270	-0.270	0.000	0.000	0.000	0.000
65	L	110	ILE	0	0.003	0.012	24.581	0.295	0.295	0.000	0.000	0.000	0.000
66	L	111	ASP	-1	-0.821	-0.887	27.572	-8.407	-8.407	0.000	0.000	0.000	0.000
67	L	112	TYR	0	0.042	0.018	25.958	0.016	0.016	0.000	0.000	0.000	0.000
68	L	113	ARG	1	0.957	0.987	31.493	7.838	7.838	0.000	0.000	0.000	0.000
69	L	114	GLU	-1	-0.857	-0.918	34.072	-7.928	-7.928	0.000	0.000	0.000	0.000
70	L	115	THR	0	0.007	0.012	37.156	0.046	0.046	0.000	0.000	0.000	0.000
71	L	116	THR	0	-0.043	-0.037	40.219	-0.023	-0.023	0.000	0.000	0.000	0.000
72	L	117	PRO	0	0.002	0.017	43.909	-0.006	-0.006	0.000	0.000	0.000	0.000
73	L	118	TYR	0	0.008	0.006	45.872	0.118	0.118	0.000	0.000	0.000	0.000
74	L	119	PHE	0	-0.054	-0.057	49.272	-0.003	-0.003	0.000	0.000	0.000	0.000
75	L	120	THR	0	0.014	0.012	51.857	0.025	0.025	0.000	0.000	0.000	0.000
76	L	121	GLY	0	-0.002	0.022	55.590	0.074	0.074	0.000	0.000	0.000	0.000
77	L	122	ASN	0	-0.002	0.018	55.003	-0.040	-0.040	0.000	0.000	0.000	0.000
78	L	123	GLN	0	-0.040	-0.019	51.487	0.126	0.126	0.000	0.000	0.000	0.000
79	L	124	LYS	1	0.891	0.958	46.072	6.290	6.290	0.000	0.000	0.000	0.000
80	L	125	PRO	0	0.028	-0.010	47.373	-0.007	-0.007	0.000	0.000	0.000	0.000
81	L	126	HIS	0	-0.005	-0.005	45.721	0.031	0.031	0.000	0.000	0.000	0.000
82	L	127	ILE	0	-0.023	-0.002	41.622	-0.094	-0.094	0.000	0.000	0.000	0.000
83	L	128	GLY	0	0.043	0.017	40.623	0.110	0.110	0.000	0.000	0.000	0.000
84	L	129	VAL	0	-0.018	-0.018	38.589	-0.041	-0.041	0.000	0.000	0.000	0.000
85	L	130	PRO	0	-0.003	0.004	35.419	-0.091	-0.091	0.000	0.000	0.000	0.000
86	L	131	GLY	0	0.071	0.041	33.604	0.034	0.034	0.000	0.000	0.000	0.000
87	L	132	PHE	0	0.022	0.002	25.970	-0.207	-0.207	0.000	0.000	0.000	0.000
88	L	133	VAL	0	-0.019	0.000	28.707	-0.293	-0.293	0.000	0.000	0.000	0.000
89	L	134	ALA	0	0.053	0.021	28.962	-0.211	-0.211	0.000	0.000	0.000	0.000
90	L	135	GLY	0	-0.012	-0.010	28.402	-0.162	-0.162	0.000	0.000	0.000	0.000
91	L	136	MET	0	-0.036	-0.008	23.934	-0.459	-0.459	0.000	0.000	0.000	0.000
92	L	137	GLU	-1	-0.856	-0.923	24.273	-9.916	-9.916	0.000	0.000	0.000	0.000
93	L	138	TYR	0	0.046	0.033	25.598	-0.320	-0.320	0.000	0.000	0.000	0.000
94	L	139	ILE	0	0.007	-0.006	21.318	-0.230	-0.230	0.000	0.000	0.000	0.000
95	L	140	HIS	1	0.860	0.909	19.821	12.134	12.134	0.000	0.000	0.000	0.000
96	L	141	ASP	-1	-0.916	-0.962	21.661	-10.962	-10.962	0.000	0.000	0.000	0.000
97	L	142	ASN	0	-0.126	-0.073	23.730	0.067	0.067	0.000	0.000	0.000	0.000
98	L	143	TYR	0	-0.075	-0.051	19.152	0.029	0.029	0.000	0.000	0.000	0.000
99	L	144	GLY	0	0.005	0.015	17.665	-0.631	-0.631	0.000	0.000	0.000	0.000
100	L	145	SER	0	-0.111	-0.053	14.485	-0.259	-0.259	0.000	0.000	0.000	0.000
101	L	146	LEU	0	0.012	0.002	12.792	0.270	0.270	0.000	0.000	0.000	0.000
102	L	147	PRO	0	0.014	0.041	16.674	0.873	0.873	0.000	0.000	0.000	0.000
103	L	148	MET	0	0.054	0.017	20.049	-0.356	-0.356	0.000	0.000	0.000	0.000
104	L	149	GLY	0	0.037	0.003	22.293	0.096	0.096	0.000	0.000	0.000	0.000
105	L	150	GLU	-1	-0.898	-0.960	17.333	-15.163	-15.163	0.000	0.000	0.000	0.000
106	L	151	LEU	0	-0.032	-0.014	16.744	-0.215	-0.215	0.000	0.000	0.000	0.000
107	L	152	LEU	0	0.028	0.012	19.998	0.120	0.120	0.000	0.000	0.000	0.000
108	L	153	GLN	0	-0.063	-0.008	21.509	0.413	0.413	0.000	0.000	0.000	0.000
109	L	154	PRO	0	0.017	0.005	19.098	0.371	0.371	0.000	0.000	0.000	0.000
110	L	155	ALA	0	0.031	0.038	22.120	0.269	0.269	0.000	0.000	0.000	0.000
111	L	156	ILE	0	0.001	-0.006	25.031	0.474	0.474	0.000	0.000	0.000	0.000
112	L	157	ASN	0	0.008	-0.006	22.985	0.788	0.788	0.000	0.000	0.000	0.000
113	L	158	TYR	0	0.013	-0.007	21.127	0.427	0.427	0.000	0.000	0.000	0.000
114	L	159	ALA	0	-0.026	0.004	27.446	0.308	0.308	0.000	0.000	0.000	0.000
115	L	160	GLU	-1	-0.916	-0.985	29.726	-8.787	-8.787	0.000	0.000	0.000	0.000
116	L	161	LYS	1	0.850	0.918	28.861	10.245	10.245	0.000	0.000	0.000	0.000
117	L	162	GLY	0	0.035	0.038	30.283	0.147	0.147	0.000	0.000	0.000	0.000
118	L	163	PHE	0	-0.020	-0.012	27.475	-0.418	-0.418	0.000	0.000	0.000	0.000
119	L	164	LYS	1	0.951	0.986	28.493	9.862	9.862	0.000	0.000	0.000	0.000
120	L	165	VAL	0	-0.049	-0.009	29.658	-0.254	-0.254	0.000	0.000	0.000	0.000
121	L	166	ASP	-1	-0.763	-0.837	29.323	-9.304	-9.304	0.000	0.000	0.000	0.000
122	L	167	ASP	-1	-0.824	-0.929	31.433	-8.279	-8.279	0.000	0.000	0.000	0.000
123	L	168	SER	0	-0.129	-0.120	31.003	0.223	0.223	0.000	0.000	0.000	0.000
124	L	169	LEU	0	0.025	0.014	32.507	0.241	0.241	0.000	0.000	0.000	0.000
125	L	170	THR	0	0.012	0.026	34.256	0.246	0.246	0.000	0.000	0.000	0.000
126	L	171	MET	0	0.025	0.014	35.558	0.254	0.254	0.000	0.000	0.000	0.000
127	L	172	ARG	1	0.884	0.923	34.663	7.946	7.946	0.000	0.000	0.000	0.000
128	L	173	LEU	0	-0.019	-0.004	37.655	0.177	0.177	0.000	0.000	0.000	0.000
129	L	174	ASP	-1	-0.877	-0.936	40.057	-6.480	-6.480	0.000	0.000	0.000	0.000
130	L	175	LEU	0	-0.035	-0.020	40.335	0.153	0.153	0.000	0.000	0.000	0.000
131	L	176	ALA	0	-0.063	-0.028	41.165	0.126	0.126	0.000	0.000	0.000	0.000
132	L	177	LYS	1	0.932	1.004	43.162	6.357	6.357	0.000	0.000	0.000	0.000
133	L	178	PRO	0	0.006	-0.016	45.717	0.092	0.092	0.000	0.000	0.000	0.000
134	L	179	ARG	1	0.907	0.964	41.233	6.853	6.853	0.000	0.000	0.000	0.000
135	L	180	ILE	0	-0.054	-0.042	41.611	0.051	0.051	0.000	0.000	0.000	0.000
136	L	181	TYR	0	-0.009	0.024	45.753	-0.032	-0.032	0.000	0.000	0.000	0.000
137	L	182	SER	0	-0.012	-0.025	46.914	0.151	0.151	0.000	0.000	0.000	0.000
138	L	183	ASP	-1	-0.838	-0.928	47.157	-6.191	-6.191	0.000	0.000	0.000	0.000
139	L	184	LYS	1	0.875	0.945	44.918	6.413	6.413	0.000	0.000	0.000	0.000
140	L	185	LEU	0	-0.039	-0.027	42.055	-0.147	-0.147	0.000	0.000	0.000	0.000
141	L	186	SER	0	0.066	0.042	43.077	-0.165	-0.165	0.000	0.000	0.000	0.000
142	L	187	ILE	0	-0.021	-0.009	37.727	-0.027	-0.027	0.000	0.000	0.000	0.000
143	L	188	PHE	0	-0.013	-0.013	35.949	-0.128	-0.128	0.000	0.000	0.000	0.000
144	L	189	TYR	0	-0.074	-0.053	40.258	-0.043	-0.043	0.000	0.000	0.000	0.000
145	L	190	PRO	0	0.053	0.044	41.218	0.168	0.168	0.000	0.000	0.000	0.000
146	L	191	ASN	0	-0.006	-0.020	44.265	0.107	0.107	0.000	0.000	0.000	0.000
147	L	192	GLY	0	-0.007	0.006	47.567	0.085	0.085	0.000	0.000	0.000	0.000
148	L	193	GLU	-1	-0.908	-0.965	45.424	-6.197	-6.197	0.000	0.000	0.000	0.000
149	L	194	PRO	0	-0.055	-0.024	41.123	-0.105	-0.105	0.000	0.000	0.000	0.000
150	L	195	ILE	0	-0.009	-0.001	36.996	-0.008	-0.008	0.000	0.000	0.000	0.000
151	L	196	GLU	-1	-0.900	-0.951	38.420	-7.275	-7.275	0.000	0.000	0.000	0.000
152	L	197	THR	0	0.024	-0.011	33.249	-0.154	-0.154	0.000	0.000	0.000	0.000
153	L	198	GLY	0	-0.111	-0.050	32.980	0.073	0.073	0.000	0.000	0.000	0.000
154	L	199	GLU	-1	-0.878	-0.929	33.850	-7.933	-7.933	0.000	0.000	0.000	0.000
155	L	200	THR	0	-0.046	-0.023	32.039	-0.361	-0.361	0.000	0.000	0.000	0.000
156	L	201	LEU	0	-0.002	0.009	32.994	0.246	0.246	0.000	0.000	0.000	0.000
157	L	202	ILE	0	0.007	0.000	32.749	-0.286	-0.286	0.000	0.000	0.000	0.000
158	L	203	GLN	0	-0.032	-0.018	32.182	0.419	0.419	0.000	0.000	0.000	0.000
159	L	204	THR	0	0.069	0.025	34.235	-0.119	-0.119	0.000	0.000	0.000	0.000
160	L	205	ASP	-1	-0.874	-0.944	36.134	-7.452	-7.452	0.000	0.000	0.000	0.000
161	L	206	LEU	0	0.004	0.009	31.523	-0.017	-0.017	0.000	0.000	0.000	0.000
162	L	207	ALA	0	0.079	0.030	31.476	-0.155	-0.155	0.000	0.000	0.000	0.000
163	L	208	ARG	1	0.878	0.945	32.328	7.514	7.514	0.000	0.000	0.000	0.000
164	L	209	THR	0	-0.027	-0.013	33.544	0.059	0.059	0.000	0.000	0.000	0.000
165	L	210	LEU	0	0.012	-0.004	27.980	-0.064	-0.064	0.000	0.000	0.000	0.000
166	L	211	LYS	1	0.898	0.965	29.790	9.103	9.103	0.000	0.000	0.000	0.000
167	L	212	LYS	1	0.888	0.950	31.210	7.612	7.612	0.000	0.000	0.000	0.000
168	L	213	ILE	0	-0.006	0.008	28.739	0.034	0.034	0.000	0.000	0.000	0.000
169	L	214	GLN	0	-0.077	-0.049	24.682	0.220	0.220	0.000	0.000	0.000	0.000
170	L	215	LYS	1	0.888	0.951	28.277	8.449	8.449	0.000	0.000	0.000	0.000
171	L	216	GLU	-1	-0.954	-0.999	30.811	-8.050	-8.050	0.000	0.000	0.000	0.000
172	L	217	GLY	0	0.038	0.034	29.300	0.075	0.075	0.000	0.000	0.000	0.000
173	L	218	ALA	0	0.022	-0.007	30.316	0.247	0.247	0.000	0.000	0.000	0.000
174	L	219	LYS	1	0.969	0.981	32.133	8.203	8.203	0.000	0.000	0.000	0.000
175	L	220	GLY	0	0.021	0.026	33.964	0.219	0.219	0.000	0.000	0.000	0.000
176	L	221	PHE	0	-0.076	-0.054	33.626	0.093	0.093	0.000	0.000	0.000	0.000
177	L	222	TYR	0	-0.039	-0.045	32.760	0.115	0.115	0.000	0.000	0.000	0.000
178	L	223	GLU	-1	-0.904	-0.954	37.645	-7.181	-7.181	0.000	0.000	0.000	0.000
179	L	224	GLY	0	-0.001	0.006	39.438	-0.085	-0.085	0.000	0.000	0.000	0.000
180	L	225	GLY	0	-0.048	-0.057	41.535	0.088	0.088	0.000	0.000	0.000	0.000
181	L	226	VAL	0	0.070	0.051	36.605	0.144	0.144	0.000	0.000	0.000	0.000
182	L	227	ALA	0	0.089	0.061	39.861	0.100	0.100	0.000	0.000	0.000	0.000
183	L	228	ARG	1	0.948	0.970	41.368	6.722	6.722	0.000	0.000	0.000	0.000
184	L	229	ALA	0	-0.017	0.003	41.994	0.152	0.152	0.000	0.000	0.000	0.000
185	L	230	ILE	0	0.027	0.013	38.158	0.129	0.129	0.000	0.000	0.000	0.000
186	L	231	SER	0	-0.060	-0.065	42.718	0.146	0.146	0.000	0.000	0.000	0.000
187	L	232	LYS	1	0.946	0.967	45.822	6.131	6.131	0.000	0.000	0.000	0.000
188	L	233	THR	0	-0.088	-0.056	44.505	0.145	0.145	0.000	0.000	0.000	0.000
189	L	234	ALA	0	0.030	0.016	43.902	0.063	0.063	0.000	0.000	0.000	0.000
190	L	235	LYS	1	0.893	0.951	46.059	5.877	5.877	0.000	0.000	0.000	0.000
191	L	236	ILE	0	0.022	0.029	43.190	0.079	0.079	0.000	0.000	0.000	0.000
192	L	237	SER	0	0.044	0.068	46.795	-0.062	-0.062	0.000	0.000	0.000	0.000
193	L	238	LEU	0	0.058	-0.003	44.571	-0.117	-0.117	0.000	0.000	0.000	0.000
194	L	239	GLU	-1	-0.928	-0.966	43.974	-6.582	-6.582	0.000	0.000	0.000	0.000
195	L	240	ASP	-1	-0.843	-0.917	43.993	-6.495	-6.495	0.000	0.000	0.000	0.000
196	L	241	ILE	0	-0.074	-0.037	39.534	-0.154	-0.154	0.000	0.000	0.000	0.000
197	L	242	LYS	1	0.942	0.973	39.514	6.788	6.788	0.000	0.000	0.000	0.000
198	L	243	GLY	0	-0.016	0.000	39.554	-0.134	-0.134	0.000	0.000	0.000	0.000
199	L	244	TYR	0	-0.040	-0.026	33.295	-0.119	-0.119	0.000	0.000	0.000	0.000
200	L	245	LYS	1	0.916	0.946	35.358	7.522	7.522	0.000	0.000	0.000	0.000
201	L	246	VAL	0	0.000	0.016	29.527	0.038	0.038	0.000	0.000	0.000	0.000
202	L	247	GLU	-1	-0.933	-0.955	32.765	-7.702	-7.702	0.000	0.000	0.000	0.000
203	L	248	VAL	0	-0.015	-0.010	28.372	-0.264	-0.264	0.000	0.000	0.000	0.000
204	L	249	ARG	1	0.863	0.908	30.049	8.359	8.359	0.000	0.000	0.000	0.000
205	L	250	LYS	1	0.943	0.960	27.110	9.537	9.537	0.000	0.000	0.000	0.000
206	L	251	PRO	0	-0.021	-0.015	25.883	0.171	0.171	0.000	0.000	0.000	0.000
207	L	252	VAL	0	-0.005	0.016	28.760	0.147	0.147	0.000	0.000	0.000	0.000
208	L	253	LYS	1	0.795	0.886	26.889	9.690	9.690	0.000	0.000	0.000	0.000
209	L	254	GLY	0	0.027	-0.004	29.233	0.345	0.345	0.000	0.000	0.000	0.000
210	L	255	ASN	0	-0.043	-0.013	29.194	-0.172	-0.172	0.000	0.000	0.000	0.000
211	L	256	TYR	0	0.028	-0.010	28.247	0.234	0.234	0.000	0.000	0.000	0.000
212	L	257	MET	0	0.010	0.011	28.524	-0.394	-0.394	0.000	0.000	0.000	0.000
213	L	258	GLY	0	-0.012	0.006	28.188	-0.211	-0.211	0.000	0.000	0.000	0.000
214	L	259	TYR	0	-0.062	-0.019	21.982	-0.497	-0.497	0.000	0.000	0.000	0.000
215	L	260	ASP	-1	-0.856	-0.916	24.271	-10.046	-10.046	0.000	0.000	0.000	0.000
216	L	261	VAL	0	-0.068	-0.046	24.474	-0.317	-0.317	0.000	0.000	0.000	0.000
217	L	262	TYR	0	0.026	0.005	22.713	0.281	0.281	0.000	0.000	0.000	0.000
218	L	263	THR	0	-0.010	-0.005	25.611	-0.097	-0.097	0.000	0.000	0.000	0.000
219	L	264	ALA	0	0.030	0.015	27.734	0.049	0.049	0.000	0.000	0.000	0.000
220	L	265	PRO	0	-0.001	0.012	29.817	0.228	0.228	0.000	0.000	0.000	0.000
221	L	266	PRO	0	0.033	0.017	33.048	-0.020	-0.020	0.000	0.000	0.000	0.000
222	L	267	PRO	0	-0.005	0.000	35.089	-0.058	-0.058	0.000	0.000	0.000	0.000
223	L	268	PHE	0	-0.014	-0.007	30.531	0.041	0.041	0.000	0.000	0.000	0.000
224	L	269	SER	0	-0.019	-0.038	33.468	0.222	0.222	0.000	0.000	0.000	0.000
225	L	270	GLY	0	0.066	0.033	31.371	0.006	0.006	0.000	0.000	0.000	0.000
226	L	271	VAL	0	0.016	0.004	32.030	-0.045	-0.045	0.000	0.000	0.000	0.000
227	L	272	THR	0	0.048	0.018	35.117	0.018	0.018	0.000	0.000	0.000	0.000
228	L	273	LEU	0	0.004	0.018	29.092	0.073	0.073	0.000	0.000	0.000	0.000
229	L	274	LEU	0	0.033	0.008	30.692	-0.021	-0.021	0.000	0.000	0.000	0.000
230	L	275	GLN	0	-0.042	-0.037	32.986	0.069	0.069	0.000	0.000	0.000	0.000
231	L	276	MET	0	-0.041	-0.024	35.577	0.082	0.082	0.000	0.000	0.000	0.000
232	L	277	LEU	0	-0.015	-0.001	29.687	0.063	0.063	0.000	0.000	0.000	0.000
233	L	278	LYS	1	0.883	0.926	33.600	8.181	8.181	0.000	0.000	0.000	0.000
234	L	279	LEU	0	-0.051	-0.015	35.561	0.146	0.146	0.000	0.000	0.000	0.000
235	L	280	ALA	0	-0.013	-0.019	35.614	0.133	0.133	0.000	0.000	0.000	0.000
236	L	281	GLU	-1	-0.867	-0.938	33.528	-8.372	-8.372	0.000	0.000	0.000	0.000
237	L	282	LYS	1	0.937	0.984	36.108	6.841	6.841	0.000	0.000	0.000	0.000
238	L	283	LYS	1	0.869	0.939	39.370	6.686	6.686	0.000	0.000	0.000	0.000
239	L	284	GLU	-1	-0.905	-0.969	38.106	-7.086	-7.086	0.000	0.000	0.000	0.000
240	L	285	VAL	0	0.017	0.020	37.783	0.059	0.059	0.000	0.000	0.000	0.000
241	L	286	TYR	0	-0.001	0.003	33.320	0.016	0.016	0.000	0.000	0.000	0.000
242	L	287	LYS	1	0.940	0.962	37.289	7.316	7.316	0.000	0.000	0.000	0.000
243	L	288	ASP	-1	-0.811	-0.901	40.225	-6.533	-6.533	0.000	0.000	0.000	0.000
244	L	289	VAL	0	-0.059	-0.031	35.498	0.077	0.077	0.000	0.000	0.000	0.000
245	L	290	ASP	-1	-0.898	-0.941	38.787	-7.489	-7.489	0.000	0.000	0.000	0.000
246	L	291	HIS	0	-0.038	-0.013	40.857	0.105	0.105	0.000	0.000	0.000	0.000
247	L	292	THR	0	0.052	0.011	42.136	-0.030	-0.030	0.000	0.000	0.000	0.000
248	L	293	ALA	0	0.017	0.000	43.365	-0.038	-0.038	0.000	0.000	0.000	0.000
249	L	294	THR	0	0.025	0.023	44.643	0.077	0.077	0.000	0.000	0.000	0.000
250	L	295	TYR	0	0.033	0.028	34.950	-0.045	-0.045	0.000	0.000	0.000	0.000
251	L	296	MET	0	-0.009	-0.024	41.382	-0.039	-0.039	0.000	0.000	0.000	0.000
252	L	297	SER	0	0.007	0.013	42.662	0.055	0.055	0.000	0.000	0.000	0.000
253	L	298	LYS	1	0.857	0.915	42.451	6.604	6.604	0.000	0.000	0.000	0.000
254	L	299	MET	0	-0.021	-0.001	36.211	-0.020	-0.020	0.000	0.000	0.000	0.000
255	L	300	GLU	-1	-0.814	-0.909	40.973	-6.261	-6.261	0.000	0.000	0.000	0.000
256	L	301	GLU	-1	-0.971	-0.999	43.832	-6.083	-6.083	0.000	0.000	0.000	0.000
257	L	302	ILE	0	-0.102	-0.043	38.670	0.036	0.036	0.000	0.000	0.000	0.000
258	L	303	SER	0	-0.011	0.004	40.440	-0.036	-0.036	0.000	0.000	0.000	0.000
259	L	304	ARG	1	0.927	0.969	41.515	6.013	6.013	0.000	0.000	0.000	0.000
260	L	305	ILE	0	-0.060	-0.024	43.377	0.072	0.072	0.000	0.000	0.000	0.000
261	L	306	ALA	0	0.052	0.017	39.461	0.037	0.037	0.000	0.000	0.000	0.000
262	L	307	TYR	0	-0.015	-0.015	38.032	-0.023	-0.023	0.000	0.000	0.000	0.000
263	L	308	GLN	0	-0.028	-0.011	42.760	0.185	0.185	0.000	0.000	0.000	0.000
264	L	309	ASP	-1	-0.854	-0.913	42.363	-6.607	-6.607	0.000	0.000	0.000	0.000
265	L	310	ARG	1	0.978	0.986	38.501	7.161	7.161	0.000	0.000	0.000	0.000
266	L	311	LYS	1	0.964	0.983	42.489	5.901	5.901	0.000	0.000	0.000	0.000
267	L	312	LYS	1	0.903	0.977	45.665	5.954	5.954	0.000	0.000	0.000	0.000
268	L	313	ASN	0	-0.055	-0.018	42.863	-0.088	-0.088	0.000	0.000	0.000	0.000
269	L	314	LEU	0	-0.076	-0.049	42.002	-0.101	-0.101	0.000	0.000	0.000	0.000
270	L	315	GLY	0	-0.022	0.009	46.121	0.068	0.068	0.000	0.000	0.000	0.000
271	L	316	ASP	-1	-0.898	-0.966	49.875	-5.646	-5.646	0.000	0.000	0.000	0.000
272	L	317	PRO	0	0.015	0.003	50.749	-0.082	-0.082	0.000	0.000	0.000	0.000
273	L	318	ASN	0	-0.025	-0.024	52.388	-0.031	-0.031	0.000	0.000	0.000	0.000
274	L	319	TYR	0	0.009	0.029	45.177	0.020	0.020	0.000	0.000	0.000	0.000
275	L	320	VAL	0	0.048	0.008	48.167	-0.054	-0.054	0.000	0.000	0.000	0.000
276	L	321	ASN	0	-0.053	-0.025	43.436	-0.145	-0.145	0.000	0.000	0.000	0.000
277	L	322	MET	0	0.012	0.014	41.795	-0.093	-0.093	0.000	0.000	0.000	0.000
278	L	323	ASP	-1	-0.879	-0.956	37.146	-7.837	-7.837	0.000	0.000	0.000	0.000
279	L	324	PRO	0	0.025	-0.002	35.131	0.074	0.074	0.000	0.000	0.000	0.000
280	L	325	ASN	0	0.060	0.019	32.238	-0.056	-0.056	0.000	0.000	0.000	0.000
281	L	326	LYS	1	0.900	0.963	35.721	6.977	6.977	0.000	0.000	0.000	0.000
282	L	327	MET	0	-0.005	0.010	39.100	0.048	0.048	0.000	0.000	0.000	0.000
283	L	328	VAL	0	0.026	0.020	33.410	0.003	0.003	0.000	0.000	0.000	0.000
284	L	329	SER	0	0.002	0.008	35.869	-0.093	-0.093	0.000	0.000	0.000	0.000
285	L	330	ASP	-1	-0.778	-0.889	36.071	-7.733	-7.733	0.000	0.000	0.000	0.000
286	L	331	LYS	1	0.955	0.979	38.795	6.634	6.634	0.000	0.000	0.000	0.000
287	L	332	TYR	0	-0.013	-0.022	40.571	0.192	0.192	0.000	0.000	0.000	0.000
288	L	333	ILE	0	0.041	0.013	37.069	0.114	0.114	0.000	0.000	0.000	0.000
289	L	334	SER	0	-0.119	-0.069	41.218	0.156	0.156	0.000	0.000	0.000	0.000
290	L	335	THR	0	-0.079	-0.030	43.860	0.107	0.107	0.000	0.000	0.000	0.000
291	L	336	MET	0	-0.019	0.026	41.380	0.058	0.058	0.000	0.000	0.000	0.000
292	L	337	LYS	1	0.929	0.965	45.616	6.174	6.174	0.000	0.000	0.000	0.000

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