FMO DATABASE

FMODB ID: JLQ49

Calculation Name: 1FS0-G-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1FS0

Chain ID: G

ChEMBL ID:

UniProt ID: P0A6E6

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptAll
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	223
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2623704.458035
FMO2-HF: Nuclear repulsion	2534567.452586
FMO2-HF: Total energy	-89137.005449
FMO2-MP2: Total energy	-89390.579216

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(G:19:LYS)

Summations of interaction energy for fragment #1(G:19: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.
98.921	102.085	0.255	-1.357	-2.062	-0.003

Interaction energy analysis for fragmet #1(G:19:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.018 / q_NPA : 0.987

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	21	THR	0	0.048	0.027	3.200	-1.955	0.185	0.024	-0.997	-1.167	-0.002
4	G	22	LYS	1	0.915	0.947	2.779	32.393	33.142	0.232	-0.260	-0.721	-0.001
5	G	23	ALA	0	0.024	0.009	4.155	3.111	3.386	-0.001	-0.100	-0.174	0.000
6	G	24	MET	0	0.003	0.006	6.071	3.444	3.444	0.000	0.000	0.000	0.000
7	G	25	GLU	-1	-0.822	-0.913	6.631	-25.917	-25.917	0.000	0.000	0.000	0.000
8	G	26	MET	0	0.002	0.002	8.028	2.582	2.582	0.000	0.000	0.000	0.000
9	G	27	VAL	0	-0.018	0.008	10.012	1.959	1.959	0.000	0.000	0.000	0.000
10	G	28	ALA	0	0.018	0.003	12.012	1.545	1.545	0.000	0.000	0.000	0.000
11	G	29	ALA	0	0.018	0.001	12.887	1.257	1.257	0.000	0.000	0.000	0.000
12	G	30	SER	0	-0.049	-0.028	13.698	1.055	1.055	0.000	0.000	0.000	0.000
13	G	31	LYS	1	0.843	0.919	16.090	15.509	15.509	0.000	0.000	0.000	0.000
14	G	32	MET	0	-0.021	0.014	17.472	0.671	0.671	0.000	0.000	0.000	0.000
15	G	33	ARG	1	0.970	0.974	13.869	18.582	18.582	0.000	0.000	0.000	0.000
16	G	34	LYS	1	0.995	1.009	20.269	12.916	12.916	0.000	0.000	0.000	0.000
17	G	35	SER	0	-0.019	-0.038	22.155	0.732	0.732	0.000	0.000	0.000	0.000
18	G	36	GLN	0	-0.004	-0.017	20.729	0.071	0.071	0.000	0.000	0.000	0.000
19	G	37	ASP	-1	-0.875	-0.934	23.828	-11.943	-11.943	0.000	0.000	0.000	0.000
20	G	38	ARG	1	0.837	0.920	25.797	11.301	11.301	0.000	0.000	0.000	0.000
21	G	39	MET	0	-0.018	0.007	25.371	0.450	0.450	0.000	0.000	0.000	0.000
22	G	40	ALA	0	0.009	0.017	28.595	0.391	0.391	0.000	0.000	0.000	0.000
23	G	41	ALA	0	0.005	-0.007	30.287	0.338	0.338	0.000	0.000	0.000	0.000
24	G	42	SER	0	-0.041	-0.025	32.278	0.372	0.372	0.000	0.000	0.000	0.000
25	G	43	ARG	1	0.867	0.906	33.310	8.789	8.789	0.000	0.000	0.000	0.000
26	G	44	PRO	0	0.018	0.009	35.332	0.261	0.261	0.000	0.000	0.000	0.000
27	G	45	TYR	0	0.027	0.028	38.346	0.262	0.262	0.000	0.000	0.000	0.000
28	G	46	ALA	0	0.058	0.036	38.595	0.216	0.216	0.000	0.000	0.000	0.000
29	G	47	GLU	-1	-0.820	-0.890	37.606	-7.801	-7.801	0.000	0.000	0.000	0.000
30	G	48	THR	0	-0.058	-0.052	41.640	0.220	0.220	0.000	0.000	0.000	0.000
31	G	49	MET	0	0.026	0.031	43.681	0.182	0.182	0.000	0.000	0.000	0.000
32	G	50	ARG	1	0.923	0.967	44.108	6.580	6.580	0.000	0.000	0.000	0.000
33	G	51	LYS	1	0.907	0.960	42.969	7.204	7.204	0.000	0.000	0.000	0.000
34	G	52	VAL	0	-0.008	0.009	47.653	0.137	0.137	0.000	0.000	0.000	0.000
35	G	53	ILE	0	0.019	0.008	47.166	0.129	0.129	0.000	0.000	0.000	0.000
36	G	54	GLY	0	-0.041	-0.021	49.918	0.107	0.107	0.000	0.000	0.000	0.000
37	G	55	HIS	0	-0.010	-0.008	51.531	0.000	0.000	0.000	0.000	0.000	0.000
38	G	56	LEU	0	-0.008	-0.010	53.561	0.103	0.103	0.000	0.000	0.000	0.000
39	G	57	ALA	0	-0.030	-0.016	53.748	0.105	0.105	0.000	0.000	0.000	0.000
40	G	58	HIS	0	-0.067	-0.021	55.633	0.059	0.059	0.000	0.000	0.000	0.000
41	G	59	GLY	0	0.026	0.015	57.796	0.086	0.086	0.000	0.000	0.000	0.000
42	G	60	ASN	0	-0.044	-0.021	59.103	0.071	0.071	0.000	0.000	0.000	0.000
43	G	61	LEU	0	0.024	0.009	60.797	-0.009	-0.009	0.000	0.000	0.000	0.000
44	G	62	GLU	-1	-0.921	-0.953	63.905	-4.550	-4.550	0.000	0.000	0.000	0.000
45	G	63	TYR	0	-0.023	-0.030	59.906	0.009	0.009	0.000	0.000	0.000	0.000
46	G	64	LYS	1	0.925	0.978	56.763	5.292	5.292	0.000	0.000	0.000	0.000
47	G	65	HIS	0	0.026	-0.010	54.441	0.033	0.033	0.000	0.000	0.000	0.000
48	G	66	PRO	0	0.080	0.026	56.531	-0.066	-0.066	0.000	0.000	0.000	0.000
49	G	67	TYR	0	-0.070	-0.046	50.136	-0.111	-0.111	0.000	0.000	0.000	0.000
50	G	68	LEU	0	-0.055	-0.029	52.047	-0.128	-0.128	0.000	0.000	0.000	0.000
51	G	69	GLU	-1	-0.914	-0.965	54.362	-5.104	-5.104	0.000	0.000	0.000	0.000
52	G	70	ASP	-1	-0.815	-0.893	53.919	-5.725	-5.725	0.000	0.000	0.000	0.000
53	G	71	ARG	1	0.801	0.885	55.655	5.554	5.554	0.000	0.000	0.000	0.000
54	G	72	ASP	-1	-0.851	-0.919	56.854	-5.120	-5.120	0.000	0.000	0.000	0.000
55	G	73	VAL	0	-0.026	-0.014	52.402	-0.038	-0.038	0.000	0.000	0.000	0.000
56	G	74	LYS	1	0.904	0.946	55.680	4.992	4.992	0.000	0.000	0.000	0.000
57	G	75	ARG	1	0.735	0.816	51.910	5.688	5.688	0.000	0.000	0.000	0.000
58	G	76	VAL	0	0.015	0.013	48.100	-0.016	-0.016	0.000	0.000	0.000	0.000
59	G	77	GLY	0	0.043	0.021	46.852	0.006	0.006	0.000	0.000	0.000	0.000
60	G	78	TYR	0	-0.004	-0.012	41.486	-0.029	-0.029	0.000	0.000	0.000	0.000
61	G	79	LEU	0	0.015	0.010	39.863	-0.028	-0.028	0.000	0.000	0.000	0.000
62	G	80	VAL	0	-0.032	-0.033	36.232	-0.121	-0.121	0.000	0.000	0.000	0.000
63	G	81	VAL	0	-0.009	0.009	31.622	-0.109	-0.109	0.000	0.000	0.000	0.000
64	G	82	SER	0	-0.036	-0.023	31.077	-0.046	-0.046	0.000	0.000	0.000	0.000
65	G	83	THR	0	-0.024	-0.019	25.586	-0.004	-0.004	0.000	0.000	0.000	0.000
66	G	84	ASP	-1	-0.700	-0.823	27.851	-9.306	-9.306	0.000	0.000	0.000	0.000
67	G	85	ARG	1	0.751	0.848	22.582	11.999	11.999	0.000	0.000	0.000	0.000
68	G	86	GLY	0	0.045	0.028	24.328	0.192	0.192	0.000	0.000	0.000	0.000
69	G	87	LEU	0	0.031	0.010	17.821	-0.246	-0.246	0.000	0.000	0.000	0.000
70	G	88	CYS	0	0.026	0.012	20.210	-0.346	-0.346	0.000	0.000	0.000	0.000
71	G	89	GLY	0	0.064	0.033	22.201	0.174	0.174	0.000	0.000	0.000	0.000
72	G	90	GLY	0	0.010	-0.003	23.353	0.248	0.248	0.000	0.000	0.000	0.000
73	G	91	LEU	0	-0.017	0.017	24.329	0.337	0.337	0.000	0.000	0.000	0.000
74	G	92	ASN	0	0.048	0.011	27.039	0.308	0.308	0.000	0.000	0.000	0.000
75	G	93	ILE	0	0.030	0.023	28.586	0.246	0.246	0.000	0.000	0.000	0.000
76	G	94	ASN	0	0.001	-0.020	28.778	0.477	0.477	0.000	0.000	0.000	0.000
77	G	95	LEU	0	-0.012	0.022	31.773	0.223	0.223	0.000	0.000	0.000	0.000
78	G	96	PHE	0	0.010	0.000	32.870	0.176	0.176	0.000	0.000	0.000	0.000
79	G	97	LYS	1	0.963	0.992	33.906	8.282	8.282	0.000	0.000	0.000	0.000
80	G	98	LYS	1	0.824	0.912	36.007	7.687	7.687	0.000	0.000	0.000	0.000
81	G	99	LEU	0	0.028	0.012	37.730	0.160	0.160	0.000	0.000	0.000	0.000
82	G	100	LEU	0	0.014	-0.003	38.899	0.169	0.169	0.000	0.000	0.000	0.000
83	G	101	ALA	0	-0.008	0.009	40.958	0.177	0.177	0.000	0.000	0.000	0.000
84	G	102	GLU	-1	-0.816	-0.902	41.030	-6.924	-6.924	0.000	0.000	0.000	0.000
85	G	103	MET	0	0.005	0.004	43.242	0.093	0.093	0.000	0.000	0.000	0.000
86	G	104	LYS	1	0.848	0.917	45.337	6.084	6.084	0.000	0.000	0.000	0.000
87	G	105	THR	0	-0.063	-0.043	46.668	0.144	0.144	0.000	0.000	0.000	0.000
88	G	106	TRP	0	0.038	0.012	47.277	0.224	0.224	0.000	0.000	0.000	0.000
89	G	107	THR	0	0.046	0.010	49.175	0.079	0.079	0.000	0.000	0.000	0.000
90	G	108	ASP	-1	-0.846	-0.899	50.901	-5.726	-5.726	0.000	0.000	0.000	0.000
91	G	109	LYS	1	0.828	0.928	52.568	5.745	5.745	0.000	0.000	0.000	0.000
92	G	110	GLY	0	0.012	0.014	55.034	0.084	0.084	0.000	0.000	0.000	0.000
93	G	111	VAL	0	-0.050	-0.007	52.031	0.015	0.015	0.000	0.000	0.000	0.000
94	G	112	GLN	0	0.042	0.019	51.797	-0.163	-0.163	0.000	0.000	0.000	0.000
95	G	113	CYS	0	-0.033	-0.007	46.653	-0.050	-0.050	0.000	0.000	0.000	0.000
96	G	114	ASP	-1	-0.759	-0.829	47.535	-6.006	-6.006	0.000	0.000	0.000	0.000
97	G	115	LEU	0	-0.040	-0.041	41.772	-0.122	-0.122	0.000	0.000	0.000	0.000
98	G	116	ALA	0	0.043	0.017	42.312	0.046	0.046	0.000	0.000	0.000	0.000
99	G	117	MET	0	-0.052	0.007	37.112	-0.231	-0.231	0.000	0.000	0.000	0.000
100	G	118	ILE	0	0.034	0.010	33.975	-0.025	-0.025	0.000	0.000	0.000	0.000
101	G	119	GLY	0	0.027	0.031	32.272	-0.203	-0.203	0.000	0.000	0.000	0.000
102	G	120	SER	0	0.000	-0.059	31.022	0.222	0.222	0.000	0.000	0.000	0.000
103	G	121	LYS	1	0.847	0.939	27.594	9.957	9.957	0.000	0.000	0.000	0.000
104	G	122	GLY	0	0.109	0.048	31.907	0.158	0.158	0.000	0.000	0.000	0.000
105	G	123	VAL	0	0.028	0.008	34.856	0.201	0.201	0.000	0.000	0.000	0.000
106	G	124	SER	0	-0.095	-0.049	33.717	0.107	0.107	0.000	0.000	0.000	0.000
107	G	125	PHE	0	0.011	-0.003	34.661	0.107	0.107	0.000	0.000	0.000	0.000
108	G	126	PHE	0	0.044	-0.006	36.564	0.125	0.125	0.000	0.000	0.000	0.000
109	G	127	ASN	0	-0.050	-0.023	39.607	0.316	0.316	0.000	0.000	0.000	0.000
110	G	128	SER	0	-0.049	-0.011	38.586	0.088	0.088	0.000	0.000	0.000	0.000
111	G	129	VAL	0	-0.070	-0.030	39.251	0.072	0.072	0.000	0.000	0.000	0.000
112	G	130	GLY	0	0.022	0.034	42.035	0.158	0.158	0.000	0.000	0.000	0.000
113	G	131	GLY	0	0.027	-0.014	43.568	-0.106	-0.106	0.000	0.000	0.000	0.000
114	G	132	ASN	0	-0.034	-0.023	45.363	-0.005	-0.005	0.000	0.000	0.000	0.000
115	G	133	VAL	0	-0.015	-0.012	41.832	-0.036	-0.036	0.000	0.000	0.000	0.000
116	G	134	VAL	0	0.005	0.017	44.712	0.026	0.026	0.000	0.000	0.000	0.000
117	G	135	ALA	0	0.002	0.001	44.138	0.043	0.043	0.000	0.000	0.000	0.000
118	G	136	GLN	0	-0.006	-0.015	39.271	-0.048	-0.048	0.000	0.000	0.000	0.000
119	G	137	VAL	0	0.006	0.011	36.057	0.057	0.057	0.000	0.000	0.000	0.000
120	G	138	THR	0	-0.023	-0.014	33.881	-0.050	-0.050	0.000	0.000	0.000	0.000
121	G	139	GLY	0	0.007	-0.004	30.791	0.097	0.097	0.000	0.000	0.000	0.000
122	G	140	MET	0	0.015	0.036	30.437	-0.138	-0.138	0.000	0.000	0.000	0.000
123	G	141	GLY	0	-0.008	-0.009	26.493	-0.325	-0.325	0.000	0.000	0.000	0.000
124	G	142	ASP	-1	-0.813	-0.896	21.831	-13.022	-13.022	0.000	0.000	0.000	0.000
125	G	143	ASN	0	-0.073	-0.041	24.901	-0.226	-0.226	0.000	0.000	0.000	0.000
126	G	144	PRO	0	0.072	0.054	28.048	0.231	0.231	0.000	0.000	0.000	0.000
127	G	145	SER	0	-0.026	-0.047	31.153	0.005	0.005	0.000	0.000	0.000	0.000
128	G	146	LEU	0	0.053	0.007	34.239	0.076	0.076	0.000	0.000	0.000	0.000
129	G	147	SER	0	0.021	-0.004	37.257	0.176	0.176	0.000	0.000	0.000	0.000
130	G	148	GLU	-1	-0.836	-0.883	34.296	-8.703	-8.703	0.000	0.000	0.000	0.000
131	G	149	LEU	0	-0.014	-0.010	34.980	0.054	0.054	0.000	0.000	0.000	0.000
132	G	150	ILE	0	0.013	0.014	39.198	0.156	0.156	0.000	0.000	0.000	0.000
133	G	151	GLY	0	0.017	0.020	42.309	0.169	0.169	0.000	0.000	0.000	0.000
134	G	152	PRO	0	0.023	-0.009	39.739	0.154	0.154	0.000	0.000	0.000	0.000
135	G	153	VAL	0	0.009	0.005	41.440	0.117	0.117	0.000	0.000	0.000	0.000
136	G	154	LYS	1	0.892	0.952	44.103	6.158	6.158	0.000	0.000	0.000	0.000
137	G	155	VAL	0	0.007	0.004	46.653	0.159	0.159	0.000	0.000	0.000	0.000
138	G	156	MET	0	-0.021	-0.004	44.563	0.162	0.162	0.000	0.000	0.000	0.000
139	G	157	LEU	0	-0.014	-0.008	47.003	0.096	0.096	0.000	0.000	0.000	0.000
140	G	158	GLN	0	0.024	0.012	49.578	0.013	0.013	0.000	0.000	0.000	0.000
141	G	159	ALA	0	-0.003	-0.002	50.793	0.121	0.121	0.000	0.000	0.000	0.000
142	G	160	TYR	0	-0.044	-0.030	51.092	0.075	0.075	0.000	0.000	0.000	0.000
143	G	161	ASP	-1	-0.781	-0.859	53.077	-5.683	-5.683	0.000	0.000	0.000	0.000
144	G	162	GLU	-1	-0.826	-0.890	55.542	-5.421	-5.421	0.000	0.000	0.000	0.000
145	G	163	GLY	0	-0.012	0.005	56.777	0.079	0.079	0.000	0.000	0.000	0.000
146	G	164	ARG	1	0.834	0.908	52.419	5.690	5.690	0.000	0.000	0.000	0.000
147	G	165	LEU	0	-0.050	-0.019	48.937	-0.091	-0.091	0.000	0.000	0.000	0.000
148	G	166	ASP	-1	-0.773	-0.874	52.934	-5.367	-5.367	0.000	0.000	0.000	0.000
149	G	167	LYS	1	0.802	0.894	48.920	5.789	5.789	0.000	0.000	0.000	0.000
150	G	168	LEU	0	-0.015	0.005	45.182	-0.029	-0.029	0.000	0.000	0.000	0.000
151	G	169	TYR	0	0.029	0.013	42.553	-0.008	-0.008	0.000	0.000	0.000	0.000
152	G	170	ILE	0	0.006	0.015	36.769	-0.035	-0.035	0.000	0.000	0.000	0.000
153	G	171	VAL	0	0.029	0.004	35.925	0.034	0.034	0.000	0.000	0.000	0.000
154	G	172	SER	0	0.032	0.008	32.660	-0.069	-0.069	0.000	0.000	0.000	0.000
155	G	173	ASN	0	-0.072	-0.055	28.552	0.140	0.140	0.000	0.000	0.000	0.000
156	G	174	LYS	1	0.887	0.928	29.880	8.630	8.630	0.000	0.000	0.000	0.000
157	G	175	PHE	0	-0.001	-0.012	21.975	-0.260	-0.260	0.000	0.000	0.000	0.000
158	G	176	ILE	0	-0.010	0.004	25.790	0.259	0.259	0.000	0.000	0.000	0.000
159	G	177	ASN	0	0.009	-0.008	21.688	-0.491	-0.491	0.000	0.000	0.000	0.000
160	G	178	THR	0	0.041	-0.002	16.859	0.345	0.345	0.000	0.000	0.000	0.000
161	G	179	MET	0	-0.039	-0.011	17.423	-0.512	-0.512	0.000	0.000	0.000	0.000
162	G	180	SER	0	-0.020	0.007	20.434	0.493	0.493	0.000	0.000	0.000	0.000
163	G	181	GLN	0	-0.005	-0.008	21.376	0.018	0.018	0.000	0.000	0.000	0.000
164	G	182	VAL	0	0.026	0.014	26.394	0.103	0.103	0.000	0.000	0.000	0.000
165	G	183	PRO	0	0.003	0.011	29.617	0.136	0.136	0.000	0.000	0.000	0.000
166	G	184	THR	0	-0.040	-0.022	32.348	0.234	0.234	0.000	0.000	0.000	0.000
167	G	185	ILE	0	-0.005	-0.003	35.327	-0.062	-0.062	0.000	0.000	0.000	0.000
168	G	186	SER	0	-0.058	-0.027	38.785	0.005	0.005	0.000	0.000	0.000	0.000
169	G	187	GLN	0	-0.007	-0.007	41.147	-0.032	-0.032	0.000	0.000	0.000	0.000
170	G	188	LEU	0	-0.066	-0.032	41.054	-0.080	-0.080	0.000	0.000	0.000	0.000
171	G	189	LEU	0	-0.026	0.011	45.125	0.070	0.070	0.000	0.000	0.000	0.000
172	G	190	PRO	0	0.072	0.027	48.881	-0.040	-0.040	0.000	0.000	0.000	0.000
173	G	191	LEU	0	0.003	-0.006	46.527	-0.116	-0.116	0.000	0.000	0.000	0.000
174	G	192	PRO	0	-0.061	-0.013	45.092	0.115	0.115	0.000	0.000	0.000	0.000
175	G	200	LYS	1	0.957	0.960	54.765	5.333	5.333	0.000	0.000	0.000	0.000
176	G	201	HIS	0	0.038	0.028	54.935	-0.135	-0.135	0.000	0.000	0.000	0.000
177	G	202	LYS	1	0.793	0.912	52.224	5.862	5.862	0.000	0.000	0.000	0.000
178	G	203	SER	0	-0.002	0.004	57.383	0.038	0.038	0.000	0.000	0.000	0.000
179	G	204	TRP	0	0.064	0.022	53.466	0.034	0.034	0.000	0.000	0.000	0.000
180	G	205	ASP	-1	-0.776	-0.876	58.732	-5.375	-5.375	0.000	0.000	0.000	0.000
181	G	206	TYR	0	-0.060	-0.033	52.638	-0.061	-0.061	0.000	0.000	0.000	0.000
182	G	207	LEU	0	0.029	0.032	58.462	0.087	0.087	0.000	0.000	0.000	0.000
183	G	208	TYR	0	-0.074	-0.072	56.944	-0.155	-0.155	0.000	0.000	0.000	0.000
184	G	209	GLU	-1	-0.902	-0.927	58.735	-5.168	-5.168	0.000	0.000	0.000	0.000
185	G	210	PRO	0	-0.052	-0.035	58.009	-0.110	-0.110	0.000	0.000	0.000	0.000
186	G	211	ASP	-1	-0.762	-0.902	60.031	-5.065	-5.065	0.000	0.000	0.000	0.000
187	G	212	PRO	0	0.037	0.011	58.328	-0.102	-0.102	0.000	0.000	0.000	0.000
188	G	213	LYS	1	0.905	0.981	57.490	4.902	4.902	0.000	0.000	0.000	0.000
189	G	214	ALA	0	-0.002	-0.010	57.280	-0.097	-0.097	0.000	0.000	0.000	0.000
190	G	215	LEU	0	-0.010	0.010	54.262	-0.143	-0.143	0.000	0.000	0.000	0.000
191	G	216	LEU	0	0.010	0.000	52.794	-0.152	-0.152	0.000	0.000	0.000	0.000
192	G	217	ASP	-1	-0.791	-0.856	52.444	-5.837	-5.837	0.000	0.000	0.000	0.000
193	G	218	THR	0	-0.006	-0.007	50.100	-0.136	-0.136	0.000	0.000	0.000	0.000
194	G	219	LEU	0	-0.030	-0.035	48.632	-0.179	-0.179	0.000	0.000	0.000	0.000
195	G	220	LEU	0	-0.006	-0.007	47.541	-0.185	-0.185	0.000	0.000	0.000	0.000
196	G	221	ARG	1	0.744	0.827	47.295	5.714	5.714	0.000	0.000	0.000	0.000
197	G	222	ARG	1	0.875	0.928	44.855	6.454	6.454	0.000	0.000	0.000	0.000
198	G	223	TYR	0	-0.026	-0.012	41.752	-0.200	-0.200	0.000	0.000	0.000	0.000
199	G	224	VAL	0	0.038	0.019	42.343	-0.194	-0.194	0.000	0.000	0.000	0.000
200	G	225	GLU	-1	-0.833	-0.911	41.742	-6.998	-6.998	0.000	0.000	0.000	0.000
201	G	226	SER	0	-0.029	-0.014	38.666	-0.257	-0.257	0.000	0.000	0.000	0.000
202	G	227	GLN	0	-0.005	-0.007	37.633	-0.130	-0.130	0.000	0.000	0.000	0.000
203	G	228	VAL	0	0.038	0.021	37.259	-0.208	-0.208	0.000	0.000	0.000	0.000
204	G	229	TYR	0	-0.011	-0.009	31.762	-0.306	-0.306	0.000	0.000	0.000	0.000
205	G	230	GLN	0	-0.016	-0.024	33.330	-0.115	-0.115	0.000	0.000	0.000	0.000
206	G	231	GLY	0	0.058	0.031	32.393	-0.269	-0.269	0.000	0.000	0.000	0.000
207	G	232	VAL	0	0.005	-0.007	31.291	-0.270	-0.270	0.000	0.000	0.000	0.000
208	G	233	VAL	0	-0.035	-0.017	28.671	-0.387	-0.387	0.000	0.000	0.000	0.000
209	G	234	GLU	-1	-0.779	-0.876	27.556	-9.559	-9.559	0.000	0.000	0.000	0.000
210	G	235	ASN	0	0.060	0.049	27.402	-0.226	-0.226	0.000	0.000	0.000	0.000
211	G	236	LEU	0	-0.035	-0.001	24.228	-0.331	-0.331	0.000	0.000	0.000	0.000
212	G	237	ALA	0	0.013	-0.008	23.233	-0.551	-0.551	0.000	0.000	0.000	0.000
213	G	238	SER	0	-0.018	-0.032	22.438	-0.501	-0.501	0.000	0.000	0.000	0.000
214	G	239	GLU	-1	-0.749	-0.857	22.624	-11.680	-11.680	0.000	0.000	0.000	0.000
215	G	240	GLN	0	-0.046	-0.011	19.142	-0.590	-0.590	0.000	0.000	0.000	0.000
216	G	241	ALA	0	0.013	0.019	18.042	-0.763	-0.763	0.000	0.000	0.000	0.000
217	G	242	ALA	0	0.026	0.014	17.931	-0.524	-0.524	0.000	0.000	0.000	0.000
218	G	243	ARG	1	0.750	0.856	17.007	12.644	12.644	0.000	0.000	0.000	0.000
219	G	244	MET	0	-0.013	0.003	9.676	-0.568	-0.568	0.000	0.000	0.000	0.000
220	G	245	VAL	0	-0.026	-0.016	13.777	-0.661	-0.661	0.000	0.000	0.000	0.000
221	G	246	ALA	0	-0.061	-0.032	15.659	-0.072	-0.072	0.000	0.000	0.000	0.000
222	G	247	MET	0	-0.048	-0.022	12.367	0.382	0.382	0.000	0.000	0.000	0.000
223	G	248	LYS	1	0.952	0.988	9.074	14.925	14.925	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:19:LYS)