FMO DATABASE

FMODB ID: 2JQ7R

Calculation Name: 4F15-G-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4F15

Chain ID: G

ChEMBL ID:

UniProt ID: C5MQE6

Base Structure: X-ray

Registration Date: 2023-09-19

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	225
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2769166.47675
FMO2-HF: Nuclear repulsion	2679885.288309
FMO2-HF: Total energy	-89281.188441
FMO2-MP2: Total energy	-89542.884604

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(G:43:LYS)

Summations of interaction energy for fragment #1(G:43: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.
6.691	8.382	-0.031	-0.731	-0.93	-0.001

Interaction energy analysis for fragmet #1(G:43:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.992 / q_NPA : 0.970

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	G	45	ARG	1	1.001	1.006	3.804	27.032	28.723	-0.031	-0.731	-0.930	-0.001
4	G	46	GLY	0	-0.010	-0.012	6.667	-0.151	-0.151	0.000	0.000	0.000	0.000
5	G	47	VAL	0	0.054	0.026	8.672	-0.450	-0.450	0.000	0.000	0.000	0.000
6	G	48	ALA	0	0.005	0.004	10.324	1.055	1.055	0.000	0.000	0.000	0.000
7	G	49	PRO	0	-0.061	-0.022	13.234	0.174	0.174	0.000	0.000	0.000	0.000
8	G	50	LEU	0	0.016	0.017	16.787	-0.323	-0.323	0.000	0.000	0.000	0.000
9	G	51	HIS	0	0.067	0.034	12.542	0.204	0.204	0.000	0.000	0.000	0.000
10	G	52	LEU	0	-0.037	-0.018	17.667	0.799	0.799	0.000	0.000	0.000	0.000
11	G	53	GLY	0	-0.049	-0.029	19.962	-0.315	-0.315	0.000	0.000	0.000	0.000
12	G	54	LYN	0	0.031	0.056	21.007	-0.325	-0.325	0.000	0.000	0.000	0.000
13	G	55	CYS	0	-0.068	-0.029	23.560	-0.333	-0.333	0.000	0.000	0.000	0.000
14	G	56	ASN	0	0.088	0.059	21.618	-0.381	-0.381	0.000	0.000	0.000	0.000
15	G	57	ILE	0	0.024	-0.004	20.567	0.666	0.666	0.000	0.000	0.000	0.000
16	G	58	ALA	0	-0.022	-0.001	24.035	0.541	0.541	0.000	0.000	0.000	0.000
17	G	59	GLY	0	0.065	0.021	26.706	0.493	0.493	0.000	0.000	0.000	0.000
18	G	60	TRP	0	-0.017	-0.027	25.331	0.343	0.343	0.000	0.000	0.000	0.000
19	G	61	ILE	0	-0.033	-0.007	27.331	0.341	0.341	0.000	0.000	0.000	0.000
20	G	62	LEU	0	-0.019	-0.015	29.266	0.444	0.444	0.000	0.000	0.000	0.000
21	G	63	GLY	0	-0.041	-0.015	31.060	0.395	0.395	0.000	0.000	0.000	0.000
22	G	64	ASN	0	0.061	0.008	29.453	0.648	0.648	0.000	0.000	0.000	0.000
23	G	65	PRO	0	0.031	0.009	30.887	-0.227	-0.227	0.000	0.000	0.000	0.000
24	G	66	GLU	-1	-0.958	-0.966	28.045	-11.004	-11.004	0.000	0.000	0.000	0.000
25	G	68	GLU	-1	-1.018	-1.008	28.565	-9.523	-9.523	0.000	0.000	0.000	0.000
26	G	69	SER	0	0.006	-0.015	22.678	-0.206	-0.206	0.000	0.000	0.000	0.000
27	G	70	LEU	0	-0.019	0.000	20.145	0.390	0.390	0.000	0.000	0.000	0.000
28	G	71	SER	0	-0.052	-0.023	23.854	-0.056	-0.056	0.000	0.000	0.000	0.000
29	G	72	THR	0	0.007	-0.012	25.794	-0.056	-0.056	0.000	0.000	0.000	0.000
30	G	73	ALA	0	0.041	0.026	28.373	0.236	0.236	0.000	0.000	0.000	0.000
31	G	74	SER	0	-0.068	-0.027	24.515	-0.097	-0.097	0.000	0.000	0.000	0.000
32	G	75	SER	0	-0.073	-0.097	24.871	0.285	0.285	0.000	0.000	0.000	0.000
33	G	76	TRP	0	-0.056	-0.038	19.541	-0.038	-0.038	0.000	0.000	0.000	0.000
34	G	77	SER	0	-0.001	0.006	15.452	0.183	0.183	0.000	0.000	0.000	0.000
35	G	78	TYR	0	-0.035	-0.048	10.836	0.043	0.043	0.000	0.000	0.000	0.000
36	G	79	ILE	0	0.009	0.011	17.002	-0.226	-0.226	0.000	0.000	0.000	0.000
37	G	80	VAL	0	0.002	-0.002	12.885	-1.371	-1.371	0.000	0.000	0.000	0.000
38	G	81	GLU	-1	-0.814	-0.878	15.923	-13.806	-13.806	0.000	0.000	0.000	0.000
39	G	82	THR	0	0.009	0.005	16.754	-0.964	-0.964	0.000	0.000	0.000	0.000
40	G	83	SER	0	0.055	-0.016	17.677	0.281	0.281	0.000	0.000	0.000	0.000
41	G	84	SER	0	-0.019	0.010	19.576	0.488	0.488	0.000	0.000	0.000	0.000
42	G	85	SER	0	-0.013	-0.006	22.642	0.478	0.478	0.000	0.000	0.000	0.000
43	G	86	ASP	-1	-0.888	-0.935	22.609	-13.583	-13.583	0.000	0.000	0.000	0.000
44	G	87	ASN	0	-0.047	-0.039	25.473	0.301	0.301	0.000	0.000	0.000	0.000
45	G	88	GLY	0	0.013	0.006	26.571	0.352	0.352	0.000	0.000	0.000	0.000
46	G	89	THR	0	-0.039	-0.014	27.534	0.032	0.032	0.000	0.000	0.000	0.000
47	G	90	CYS	0	-0.100	-0.004	31.020	-0.111	-0.111	0.000	0.000	0.000	0.000
48	G	91	TYR	0	0.035	0.002	33.195	0.108	0.108	0.000	0.000	0.000	0.000
49	G	92	PRO	0	0.015	0.010	34.557	-0.149	-0.149	0.000	0.000	0.000	0.000
50	G	93	GLY	0	-0.024	-0.030	34.344	0.341	0.341	0.000	0.000	0.000	0.000
51	G	94	ASP	-1	-0.850	-0.897	32.189	-10.143	-10.143	0.000	0.000	0.000	0.000
52	G	95	PHE	0	-0.035	-0.030	29.450	0.282	0.282	0.000	0.000	0.000	0.000
53	G	96	ILE	0	-0.057	-0.032	30.961	-0.122	-0.122	0.000	0.000	0.000	0.000
54	G	97	ASP	-1	-0.817	-0.922	30.195	-9.548	-9.548	0.000	0.000	0.000	0.000
55	G	98	TYR	0	-0.028	0.004	22.594	-0.003	-0.003	0.000	0.000	0.000	0.000
56	G	99	GLU	-1	-0.884	-0.964	21.575	-14.431	-14.431	0.000	0.000	0.000	0.000
57	G	100	GLU	-1	-0.893	-0.936	24.002	-10.303	-10.303	0.000	0.000	0.000	0.000
58	G	101	LEU	0	-0.054	-0.031	26.387	-0.008	-0.008	0.000	0.000	0.000	0.000
59	G	102	ARG	1	0.917	0.915	17.807	15.579	15.579	0.000	0.000	0.000	0.000
60	G	103	GLU	-1	-0.912	-0.953	20.098	-14.501	-14.501	0.000	0.000	0.000	0.000
61	G	104	GLN	0	-0.007	0.028	22.082	-0.178	-0.178	0.000	0.000	0.000	0.000
62	G	105	LEU	0	-0.065	-0.022	23.375	0.257	0.257	0.000	0.000	0.000	0.000
63	G	106	SER	0	-0.025	-0.021	19.081	-0.423	-0.423	0.000	0.000	0.000	0.000
64	G	107	SER	0	-0.011	-0.025	20.611	-0.078	-0.078	0.000	0.000	0.000	0.000
65	G	108	VAL	0	-0.020	0.004	22.074	0.331	0.331	0.000	0.000	0.000	0.000
66	G	109	SER	0	0.085	0.049	24.394	-0.190	-0.190	0.000	0.000	0.000	0.000
67	G	110	SER	0	-0.045	0.006	26.962	0.232	0.232	0.000	0.000	0.000	0.000
68	G	111	PHE	0	0.016	0.013	27.790	-0.012	-0.012	0.000	0.000	0.000	0.000
69	G	112	GLU	-1	-0.910	-0.958	29.943	-8.262	-8.262	0.000	0.000	0.000	0.000
70	G	113	ARG	1	0.937	0.984	33.280	9.044	9.044	0.000	0.000	0.000	0.000
71	G	114	PHE	0	0.021	0.014	34.857	0.178	0.178	0.000	0.000	0.000	0.000
72	G	115	GLU	-1	-0.973	-1.019	38.449	-7.298	-7.298	0.000	0.000	0.000	0.000
73	G	116	ILE	0	-0.051	0.001	40.357	0.177	0.177	0.000	0.000	0.000	0.000
74	G	117	PHE	0	-0.050	-0.032	42.264	0.228	0.228	0.000	0.000	0.000	0.000
75	G	118	PRO	0	0.061	0.019	43.881	-0.132	-0.132	0.000	0.000	0.000	0.000
76	G	119	LYS	1	0.867	0.924	44.639	6.827	6.827	0.000	0.000	0.000	0.000
77	G	120	THR	0	0.009	0.016	46.900	0.124	0.124	0.000	0.000	0.000	0.000
78	G	121	SER	0	0.027	0.003	50.035	0.014	0.014	0.000	0.000	0.000	0.000
79	G	122	SER	0	0.013	0.004	47.709	0.067	0.067	0.000	0.000	0.000	0.000
80	G	123	TRP	0	-0.003	-0.021	46.046	0.070	0.070	0.000	0.000	0.000	0.000
81	G	124	PRO	0	0.023	0.012	52.301	0.020	0.020	0.000	0.000	0.000	0.000
82	G	125	ASN	0	-0.065	-0.047	55.749	0.014	0.014	0.000	0.000	0.000	0.000
83	G	126	HIS	0	0.022	0.017	52.235	0.099	0.099	0.000	0.000	0.000	0.000
84	G	127	ASP	-1	-0.905	-0.947	52.131	-6.053	-6.053	0.000	0.000	0.000	0.000
85	G	128	SER	0	0.012	0.008	49.461	-0.131	-0.131	0.000	0.000	0.000	0.000
86	G	129	ASN	0	-0.028	-0.034	46.932	-0.197	-0.197	0.000	0.000	0.000	0.000
87	G	130	LYS	1	1.037	1.014	48.312	6.333	6.333	0.000	0.000	0.000	0.000
88	G	131	GLY	0	-0.012	-0.002	44.445	-0.044	-0.044	0.000	0.000	0.000	0.000
89	G	132	VAL	0	-0.061	-0.005	42.453	-0.162	-0.162	0.000	0.000	0.000	0.000
90	G	133	THR	0	0.021	-0.019	39.575	0.131	0.131	0.000	0.000	0.000	0.000
91	G	134	ALA	0	0.046	-0.015	40.405	-0.092	-0.092	0.000	0.000	0.000	0.000
92	G	135	ALA	0	-0.003	0.009	37.352	-0.134	-0.134	0.000	0.000	0.000	0.000
93	G	137	PRO	0	0.063	0.038	35.421	0.221	0.221	0.000	0.000	0.000	0.000
94	G	138	HIS	0	0.055	0.007	34.862	-0.227	-0.227	0.000	0.000	0.000	0.000
95	G	139	ALA	0	0.021	0.023	36.544	0.115	0.115	0.000	0.000	0.000	0.000
96	G	140	GLY	0	-0.018	-0.006	38.153	0.154	0.154	0.000	0.000	0.000	0.000
97	G	141	ALA	0	-0.030	-0.021	41.274	-0.058	-0.058	0.000	0.000	0.000	0.000
98	G	142	LYS	1	0.891	0.969	40.963	6.959	6.959	0.000	0.000	0.000	0.000
99	G	143	SER	0	0.068	0.049	38.365	0.273	0.273	0.000	0.000	0.000	0.000
100	G	144	PHE	0	0.028	0.007	38.847	0.080	0.080	0.000	0.000	0.000	0.000
101	G	145	TYR	0	-0.013	-0.041	32.698	-0.218	-0.218	0.000	0.000	0.000	0.000
102	G	146	LYS	1	0.888	0.950	34.775	8.677	8.677	0.000	0.000	0.000	0.000
103	G	147	ASN	0	-0.026	-0.028	32.805	0.359	0.359	0.000	0.000	0.000	0.000
104	G	148	LEU	0	0.031	0.033	35.941	0.142	0.142	0.000	0.000	0.000	0.000
105	G	149	ILE	0	-0.050	-0.017	39.333	0.020	0.020	0.000	0.000	0.000	0.000
106	G	150	TRP	0	0.001	-0.001	41.822	-0.038	-0.038	0.000	0.000	0.000	0.000
107	G	151	LEU	0	-0.033	0.000	44.052	0.113	0.113	0.000	0.000	0.000	0.000
108	G	152	VAL	0	-0.028	-0.014	47.470	-0.033	-0.033	0.000	0.000	0.000	0.000
109	G	153	LYN	0	0.012	0.030	50.404	0.115	0.115	0.000	0.000	0.000	0.000
110	G	154	LYS	1	0.924	0.988	54.169	5.438	5.438	0.000	0.000	0.000	0.000
111	G	155	GLY	0	-0.040	-0.009	56.307	0.087	0.087	0.000	0.000	0.000	0.000
112	G	156	ASN	0	0.015	-0.032	58.556	0.051	0.051	0.000	0.000	0.000	0.000
113	G	157	SER	0	-0.012	-0.021	58.703	0.110	0.110	0.000	0.000	0.000	0.000
114	G	158	TYR	0	-0.020	0.016	48.732	-0.068	-0.068	0.000	0.000	0.000	0.000
115	G	159	PRO	0	-0.012	-0.001	55.580	-0.025	-0.025	0.000	0.000	0.000	0.000
116	G	160	LYS	1	0.989	0.995	54.436	5.548	5.548	0.000	0.000	0.000	0.000
117	G	161	LEU	0	-0.017	0.006	48.633	0.053	0.053	0.000	0.000	0.000	0.000
118	G	162	SER	0	0.080	0.024	51.094	-0.075	-0.075	0.000	0.000	0.000	0.000
119	G	163	LYS	1	0.843	0.939	47.689	6.333	6.333	0.000	0.000	0.000	0.000
120	G	164	SER	0	-0.014	-0.017	47.458	-0.094	-0.094	0.000	0.000	0.000	0.000
121	G	165	TYR	0	0.031	0.027	41.019	0.019	0.019	0.000	0.000	0.000	0.000
122	G	166	ILE	0	-0.016	-0.014	44.869	-0.072	-0.072	0.000	0.000	0.000	0.000
123	G	167	ASN	0	-0.024	-0.001	39.048	0.049	0.049	0.000	0.000	0.000	0.000
124	G	168	ASP	-1	-0.891	-0.959	43.306	-6.661	-6.661	0.000	0.000	0.000	0.000
125	G	169	LYS	1	0.830	0.927	37.938	7.822	7.822	0.000	0.000	0.000	0.000
126	G	170	GLY	0	0.050	0.026	39.394	0.104	0.104	0.000	0.000	0.000	0.000
127	G	171	LYS	1	0.828	0.907	32.149	8.968	8.968	0.000	0.000	0.000	0.000
128	G	172	GLU	-1	-0.797	-0.908	31.163	-9.576	-9.576	0.000	0.000	0.000	0.000
129	G	173	VAL	0	-0.059	-0.041	34.059	-0.175	-0.175	0.000	0.000	0.000	0.000
130	G	174	LEU	0	-0.011	0.023	30.326	0.082	0.082	0.000	0.000	0.000	0.000
131	G	175	VAL	0	-0.056	-0.049	34.181	0.097	0.097	0.000	0.000	0.000	0.000
132	G	176	LEU	0	0.051	0.018	31.029	-0.062	-0.062	0.000	0.000	0.000	0.000
133	G	177	TRP	0	-0.053	-0.019	35.636	0.153	0.153	0.000	0.000	0.000	0.000
134	G	178	GLY	0	0.069	0.041	37.904	-0.197	-0.197	0.000	0.000	0.000	0.000
135	G	179	ILE	0	-0.023	-0.023	39.137	0.224	0.224	0.000	0.000	0.000	0.000
136	G	180	HIS	0	0.014	-0.007	41.126	-0.019	-0.019	0.000	0.000	0.000	0.000
137	G	181	HIS	0	-0.068	-0.040	40.078	0.236	0.236	0.000	0.000	0.000	0.000
138	G	182	PRO	0	-0.011	-0.003	43.979	-0.125	-0.125	0.000	0.000	0.000	0.000
139	G	183	SER	0	0.072	0.033	46.345	-0.107	-0.107	0.000	0.000	0.000	0.000
140	G	184	THR	0	0.014	-0.013	47.244	0.102	0.102	0.000	0.000	0.000	0.000
141	G	185	SER	0	0.045	0.014	50.998	0.008	0.008	0.000	0.000	0.000	0.000
142	G	186	ALA	0	0.048	0.040	53.086	0.030	0.030	0.000	0.000	0.000	0.000
143	G	187	ASP	-1	-0.803	-0.888	50.229	-6.365	-6.365	0.000	0.000	0.000	0.000
144	G	188	GLN	0	0.027	-0.009	49.816	-0.210	-0.210	0.000	0.000	0.000	0.000
145	G	189	GLN	0	-0.048	-0.011	51.393	0.039	0.039	0.000	0.000	0.000	0.000
146	G	190	SER	0	-0.038	-0.065	53.987	0.054	0.054	0.000	0.000	0.000	0.000
147	G	191	LEU	0	-0.071	-0.021	48.135	-0.017	-0.017	0.000	0.000	0.000	0.000
148	G	192	TYR	0	-0.022	-0.070	45.921	0.010	0.010	0.000	0.000	0.000	0.000
149	G	193	GLN	0	0.026	0.050	52.305	-0.040	-0.040	0.000	0.000	0.000	0.000
150	G	194	ASN	0	-0.064	-0.033	54.774	0.222	0.222	0.000	0.000	0.000	0.000
151	G	195	ALA	0	0.011	-0.002	54.470	-0.117	-0.117	0.000	0.000	0.000	0.000
152	G	196	ASP	-1	-0.947	-0.958	54.480	-5.722	-5.722	0.000	0.000	0.000	0.000
153	G	197	ALA	0	0.034	0.016	50.967	0.028	0.028	0.000	0.000	0.000	0.000
154	G	198	TYR	0	-0.070	-0.047	49.173	-0.029	-0.029	0.000	0.000	0.000	0.000
155	G	199	VAL	0	0.009	-0.013	45.408	0.045	0.045	0.000	0.000	0.000	0.000
156	G	200	PHE	0	-0.042	-0.028	46.419	0.031	0.031	0.000	0.000	0.000	0.000
157	G	201	VAL	0	0.055	0.028	41.427	-0.095	-0.095	0.000	0.000	0.000	0.000
158	G	202	GLY	0	-0.033	-0.011	43.763	0.168	0.168	0.000	0.000	0.000	0.000
159	G	203	SER	0	-0.051	-0.019	42.552	-0.245	-0.245	0.000	0.000	0.000	0.000
160	G	204	SER	0	0.006	0.006	42.793	0.153	0.153	0.000	0.000	0.000	0.000
161	G	205	ARG	1	0.914	0.944	38.156	7.523	7.523	0.000	0.000	0.000	0.000
162	G	206	TYR	0	0.090	0.039	36.832	-0.058	-0.058	0.000	0.000	0.000	0.000
163	G	207	SER	0	0.028	0.021	41.072	0.188	0.188	0.000	0.000	0.000	0.000
164	G	208	LYS	1	0.945	0.989	37.321	8.283	8.283	0.000	0.000	0.000	0.000
165	G	209	LYS	1	0.919	0.949	43.530	6.726	6.726	0.000	0.000	0.000	0.000
166	G	210	PHE	0	0.012	0.014	40.859	-0.084	-0.084	0.000	0.000	0.000	0.000
167	G	211	LYS	1	0.929	0.948	46.028	6.563	6.563	0.000	0.000	0.000	0.000
168	G	212	PRO	0	-0.008	0.037	45.407	-0.039	-0.039	0.000	0.000	0.000	0.000
169	G	213	GLU	-1	-0.840	-0.931	45.831	-6.674	-6.674	0.000	0.000	0.000	0.000
170	G	214	ILE	0	-0.060	0.004	45.992	-0.197	-0.197	0.000	0.000	0.000	0.000
171	G	215	ALA	0	0.002	0.001	45.365	0.101	0.101	0.000	0.000	0.000	0.000
172	G	216	ILE	0	0.006	0.009	45.419	-0.115	-0.115	0.000	0.000	0.000	0.000
173	G	217	ARG	1	0.791	0.896	40.656	7.374	7.374	0.000	0.000	0.000	0.000
174	G	218	PRO	0	0.074	0.027	38.228	0.046	0.046	0.000	0.000	0.000	0.000
175	G	219	LYS	1	0.951	0.993	39.386	7.122	7.122	0.000	0.000	0.000	0.000
176	G	220	VAL	0	-0.014	0.001	33.509	-0.096	-0.096	0.000	0.000	0.000	0.000
177	G	221	ARG	1	0.850	0.931	30.422	10.045	10.045	0.000	0.000	0.000	0.000
178	G	222	ASP	-1	-0.935	-0.997	37.053	-7.324	-7.324	0.000	0.000	0.000	0.000
179	G	223	GLN	0	0.029	0.011	38.983	0.225	0.225	0.000	0.000	0.000	0.000
180	G	224	GLU	-1	-0.875	-0.952	40.541	-7.218	-7.218	0.000	0.000	0.000	0.000
181	G	225	GLY	0	0.016	0.037	42.866	0.081	0.081	0.000	0.000	0.000	0.000
182	G	226	ARG	1	0.841	0.910	36.611	8.284	8.284	0.000	0.000	0.000	0.000
183	G	227	MET	0	-0.032	0.008	37.821	0.322	0.322	0.000	0.000	0.000	0.000
184	G	228	ASN	0	0.034	0.041	35.935	-0.363	-0.363	0.000	0.000	0.000	0.000
185	G	229	TYR	0	0.043	0.041	33.558	0.319	0.319	0.000	0.000	0.000	0.000
186	G	230	TYR	0	-0.022	-0.024	34.503	-0.207	-0.207	0.000	0.000	0.000	0.000
187	G	231	TRP	0	0.017	0.019	29.152	0.303	0.303	0.000	0.000	0.000	0.000
188	G	232	THR	0	0.031	-0.009	33.999	0.065	0.065	0.000	0.000	0.000	0.000
189	G	233	LEU	0	0.020	0.011	31.047	0.002	0.002	0.000	0.000	0.000	0.000
190	G	234	VAL	0	-0.058	-0.023	35.353	0.206	0.206	0.000	0.000	0.000	0.000
191	G	235	GLU	-1	-0.836	-0.933	35.729	-8.667	-8.667	0.000	0.000	0.000	0.000
192	G	236	PRO	0	-0.010	-0.026	37.921	0.215	0.215	0.000	0.000	0.000	0.000
193	G	237	GLY	0	0.006	0.030	40.831	0.125	0.125	0.000	0.000	0.000	0.000
194	G	238	ASP	-1	-0.844	-0.918	42.322	-6.929	-6.929	0.000	0.000	0.000	0.000
195	G	239	LYS	1	0.975	0.974	44.021	6.396	6.396	0.000	0.000	0.000	0.000
196	G	240	ILE	0	-0.019	0.012	40.521	0.050	0.050	0.000	0.000	0.000	0.000
197	G	241	THR	0	-0.049	-0.039	44.023	0.029	0.029	0.000	0.000	0.000	0.000
198	G	242	PHE	0	0.039	0.008	41.131	-0.146	-0.146	0.000	0.000	0.000	0.000
199	G	243	GLU	-1	-0.905	-0.962	47.125	-5.923	-5.923	0.000	0.000	0.000	0.000
200	G	244	ALA	0	-0.031	-0.008	48.336	-0.125	-0.125	0.000	0.000	0.000	0.000
201	G	245	THR	0	-0.051	-0.011	50.415	0.065	0.065	0.000	0.000	0.000	0.000
202	G	246	GLY	0	0.081	0.039	50.657	0.095	0.095	0.000	0.000	0.000	0.000
203	G	247	ASN	0	0.001	-0.024	46.035	0.035	0.035	0.000	0.000	0.000	0.000
204	G	248	LEU	0	0.033	0.034	43.497	-0.193	-0.193	0.000	0.000	0.000	0.000
205	G	249	VAL	0	-0.038	-0.008	40.159	0.077	0.077	0.000	0.000	0.000	0.000
206	G	250	VAL	0	-0.013	-0.008	42.106	-0.088	-0.088	0.000	0.000	0.000	0.000
207	G	251	PRO	0	0.067	0.029	39.959	-0.146	-0.146	0.000	0.000	0.000	0.000
208	G	252	ARG	1	0.931	0.983	40.020	7.688	7.688	0.000	0.000	0.000	0.000
209	G	253	TYR	0	-0.042	-0.038	36.532	0.048	0.048	0.000	0.000	0.000	0.000
210	G	254	ALA	0	-0.016	-0.001	36.402	-0.093	-0.093	0.000	0.000	0.000	0.000
211	G	255	PHE	0	0.020	-0.007	30.474	-0.056	-0.056	0.000	0.000	0.000	0.000
212	G	256	ALA	0	0.002	0.018	33.870	0.228	0.228	0.000	0.000	0.000	0.000
213	G	257	MET	0	-0.067	-0.013	27.586	-0.187	-0.187	0.000	0.000	0.000	0.000
214	G	258	GLU	-1	-0.824	-0.913	29.881	-8.768	-8.768	0.000	0.000	0.000	0.000
215	G	259	ARG	1	0.952	1.001	23.425	11.153	11.153	0.000	0.000	0.000	0.000
216	G	260	ASN	0	-0.035	-0.020	22.306	0.301	0.301	0.000	0.000	0.000	0.000
217	G	261	ALA	0	0.010	0.014	23.748	-0.350	-0.350	0.000	0.000	0.000	0.000
218	G	262	GLY	0	0.001	0.005	19.865	-0.162	-0.162	0.000	0.000	0.000	0.000
219	G	263	SER	0	0.018	-0.004	18.791	-0.095	-0.095	0.000	0.000	0.000	0.000
220	G	264	GLY	0	-0.042	-0.005	13.542	-1.223	-1.223	0.000	0.000	0.000	0.000
221	G	388	LYS	1	0.905	0.940	31.677	8.735	8.735	0.000	0.000	0.000	0.000
222	G	389	MET	0	0.014	0.000	28.010	-0.289	-0.289	0.000	0.000	0.000	0.000
223	G	390	ASN	0	-0.004	0.021	26.334	0.405	0.405	0.000	0.000	0.000	0.000
224	G	391	THR	0	0.081	0.017	25.867	0.219	0.219	0.000	0.000	0.000	0.000
225	G	392	GLN	0	0.004	0.023	22.703	-0.478	-0.478	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:43:LYS)