FMO DATABASE

FMODB ID: Z68RN

Calculation Name: 4F15-G-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

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	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	225
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2767057.051615
FMO2-HF: Nuclear repulsion	2677770.172994
FMO2-HF: Total energy	-89286.878622
FMO2-MP2: Total energy	-89547.870896

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: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.
9.723	11.035	-0.015	-0.557	-0.739	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 : 0.987 / q_NPA : 0.966

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	0.965	0.979	3.853	29.425	30.737	-0.015	-0.557	-0.739	0.001
4	G	46	GLY	0	0.027	0.014	6.706	-0.074	-0.074	0.000	0.000	0.000	0.000
5	G	47	VAL	0	0.022	0.011	9.192	-0.454	-0.454	0.000	0.000	0.000	0.000
6	G	48	ALA	0	0.029	0.033	10.787	1.123	1.123	0.000	0.000	0.000	0.000
7	G	49	PRO	0	-0.026	-0.017	13.380	0.045	0.045	0.000	0.000	0.000	0.000
8	G	50	LEU	0	0.006	0.005	16.611	-0.437	-0.437	0.000	0.000	0.000	0.000
9	G	51	HIS	0	0.055	0.024	12.381	0.562	0.562	0.000	0.000	0.000	0.000
10	G	52	LEU	0	0.022	0.007	17.675	0.683	0.683	0.000	0.000	0.000	0.000
11	G	53	GLY	0	-0.021	-0.028	19.366	-0.160	-0.160	0.000	0.000	0.000	0.000
12	G	54	LYN	0	-0.065	-0.026	20.364	0.090	0.090	0.000	0.000	0.000	0.000
13	G	55	CYS	0	-0.129	-0.039	22.875	0.082	0.082	0.000	0.000	0.000	0.000
14	G	56	ASN	0	0.095	0.062	21.810	-0.230	-0.230	0.000	0.000	0.000	0.000
15	G	57	ILE	0	0.050	0.000	20.540	0.622	0.622	0.000	0.000	0.000	0.000
16	G	58	ALA	0	-0.012	0.006	24.207	0.501	0.501	0.000	0.000	0.000	0.000
17	G	59	GLY	0	0.057	0.019	26.748	0.454	0.454	0.000	0.000	0.000	0.000
18	G	60	TRP	0	-0.026	-0.029	25.458	0.369	0.369	0.000	0.000	0.000	0.000
19	G	61	ILE	0	0.000	0.008	27.493	0.388	0.388	0.000	0.000	0.000	0.000
20	G	62	LEU	0	0.004	0.015	29.471	0.441	0.441	0.000	0.000	0.000	0.000
21	G	63	GLY	0	-0.008	-0.008	31.028	0.359	0.359	0.000	0.000	0.000	0.000
22	G	64	ASN	0	-0.037	-0.056	29.713	0.569	0.569	0.000	0.000	0.000	0.000
23	G	65	PRO	0	-0.015	-0.011	31.267	-0.192	-0.192	0.000	0.000	0.000	0.000
24	G	66	GLU	-1	-0.906	-0.933	27.818	-10.770	-10.770	0.000	0.000	0.000	0.000
25	G	68	GLU	-1	-0.839	-0.906	28.769	-9.109	-9.109	0.000	0.000	0.000	0.000
26	G	69	SER	0	0.022	0.006	24.172	-0.220	-0.220	0.000	0.000	0.000	0.000
27	G	70	LEU	0	-0.049	-0.011	19.799	0.262	0.262	0.000	0.000	0.000	0.000
28	G	71	SER	0	0.002	0.008	23.781	-0.045	-0.045	0.000	0.000	0.000	0.000
29	G	72	THR	0	0.036	0.007	25.942	-0.048	-0.048	0.000	0.000	0.000	0.000
30	G	73	ALA	0	-0.012	-0.001	28.656	0.240	0.240	0.000	0.000	0.000	0.000
31	G	74	SER	0	-0.061	-0.032	24.200	-0.121	-0.121	0.000	0.000	0.000	0.000
32	G	75	SER	0	-0.006	-0.025	24.571	0.280	0.280	0.000	0.000	0.000	0.000
33	G	76	TRP	0	-0.067	-0.039	19.504	-0.184	-0.184	0.000	0.000	0.000	0.000
34	G	77	SER	0	0.007	0.002	16.155	0.190	0.190	0.000	0.000	0.000	0.000
35	G	78	TYR	0	-0.036	-0.047	10.552	-0.358	-0.358	0.000	0.000	0.000	0.000
36	G	79	ILE	0	0.021	0.025	17.125	0.159	0.159	0.000	0.000	0.000	0.000
37	G	80	VAL	0	-0.019	0.000	12.705	-1.049	-1.049	0.000	0.000	0.000	0.000
38	G	81	GLU	-1	-0.775	-0.872	15.698	-13.721	-13.721	0.000	0.000	0.000	0.000
39	G	82	THR	0	-0.012	0.006	16.642	-0.841	-0.841	0.000	0.000	0.000	0.000
40	G	83	SER	0	0.036	0.008	17.374	0.155	0.155	0.000	0.000	0.000	0.000
41	G	84	SER	0	0.005	0.005	19.196	0.454	0.454	0.000	0.000	0.000	0.000
42	G	85	SER	0	-0.008	-0.034	22.228	0.356	0.356	0.000	0.000	0.000	0.000
43	G	86	ASP	-1	-0.917	-0.934	22.900	-13.066	-13.066	0.000	0.000	0.000	0.000
44	G	87	ASN	0	-0.047	-0.031	25.573	0.157	0.157	0.000	0.000	0.000	0.000
45	G	88	GLY	0	0.037	0.046	26.579	0.455	0.455	0.000	0.000	0.000	0.000
46	G	89	THR	0	-0.033	-0.012	27.486	0.120	0.120	0.000	0.000	0.000	0.000
47	G	90	CYS	0	-0.045	-0.010	30.955	-0.116	-0.116	0.000	0.000	0.000	0.000
48	G	91	TYR	0	0.012	-0.027	33.176	0.172	0.172	0.000	0.000	0.000	0.000
49	G	92	PRO	0	0.002	0.012	34.407	-0.182	-0.182	0.000	0.000	0.000	0.000
50	G	93	GLY	0	0.016	-0.012	34.114	0.354	0.354	0.000	0.000	0.000	0.000
51	G	94	ASP	-1	-0.896	-0.929	32.280	-9.759	-9.759	0.000	0.000	0.000	0.000
52	G	95	PHE	0	-0.018	-0.020	29.441	0.260	0.260	0.000	0.000	0.000	0.000
53	G	96	ILE	0	-0.022	-0.012	30.483	-0.260	-0.260	0.000	0.000	0.000	0.000
54	G	97	ASP	-1	-0.824	-0.935	30.351	-9.187	-9.187	0.000	0.000	0.000	0.000
55	G	98	TYR	0	-0.003	0.012	22.827	-0.013	-0.013	0.000	0.000	0.000	0.000
56	G	99	GLU	-1	-0.804	-0.910	21.214	-14.154	-14.154	0.000	0.000	0.000	0.000
57	G	100	GLU	-1	-0.928	-0.954	23.607	-10.391	-10.391	0.000	0.000	0.000	0.000
58	G	101	LEU	0	-0.037	-0.010	25.758	-0.069	-0.069	0.000	0.000	0.000	0.000
59	G	102	ARG	1	0.802	0.862	17.578	15.111	15.111	0.000	0.000	0.000	0.000
60	G	103	GLU	-1	-0.946	-0.959	19.693	-14.448	-14.448	0.000	0.000	0.000	0.000
61	G	104	GLN	0	-0.050	-0.010	22.254	-0.124	-0.124	0.000	0.000	0.000	0.000
62	G	105	LEU	0	-0.006	-0.010	23.776	0.149	0.149	0.000	0.000	0.000	0.000
63	G	106	SER	0	0.004	0.000	19.279	-0.307	-0.307	0.000	0.000	0.000	0.000
64	G	107	SER	0	-0.008	-0.022	20.464	-0.342	-0.342	0.000	0.000	0.000	0.000
65	G	108	VAL	0	-0.017	0.008	21.965	0.490	0.490	0.000	0.000	0.000	0.000
66	G	109	SER	0	0.013	-0.022	24.608	-0.195	-0.195	0.000	0.000	0.000	0.000
67	G	110	SER	0	-0.021	-0.007	26.972	0.239	0.239	0.000	0.000	0.000	0.000
68	G	111	PHE	0	0.022	0.002	27.534	-0.077	-0.077	0.000	0.000	0.000	0.000
69	G	112	GLU	-1	-0.838	-0.888	29.676	-8.058	-8.058	0.000	0.000	0.000	0.000
70	G	113	ARG	1	0.935	0.980	32.800	8.770	8.770	0.000	0.000	0.000	0.000
71	G	114	PHE	0	0.027	0.023	34.885	0.175	0.175	0.000	0.000	0.000	0.000
72	G	115	GLU	-1	-0.767	-0.869	38.696	-7.282	-7.282	0.000	0.000	0.000	0.000
73	G	116	ILE	0	-0.032	-0.001	40.319	0.200	0.200	0.000	0.000	0.000	0.000
74	G	117	PHE	0	-0.033	-0.018	42.381	0.217	0.217	0.000	0.000	0.000	0.000
75	G	118	PRO	0	0.042	0.025	44.281	-0.078	-0.078	0.000	0.000	0.000	0.000
76	G	119	LYS	1	0.882	0.947	44.535	6.716	6.716	0.000	0.000	0.000	0.000
77	G	120	THR	0	0.011	0.010	46.515	0.069	0.069	0.000	0.000	0.000	0.000
78	G	121	SER	0	0.033	0.008	50.068	-0.031	-0.031	0.000	0.000	0.000	0.000
79	G	122	SER	0	-0.043	-0.028	48.060	0.083	0.083	0.000	0.000	0.000	0.000
80	G	123	TRP	0	0.074	0.009	45.773	0.072	0.072	0.000	0.000	0.000	0.000
81	G	124	PRO	0	0.014	0.003	51.878	0.032	0.032	0.000	0.000	0.000	0.000
82	G	125	ASN	0	-0.036	-0.019	55.193	0.055	0.055	0.000	0.000	0.000	0.000
83	G	126	HIS	0	0.028	0.018	51.854	0.059	0.059	0.000	0.000	0.000	0.000
84	G	127	ASP	-1	-0.845	-0.908	51.689	-6.062	-6.062	0.000	0.000	0.000	0.000
85	G	128	SER	0	0.005	-0.008	49.165	-0.115	-0.115	0.000	0.000	0.000	0.000
86	G	129	ASN	0	-0.056	-0.042	47.370	-0.179	-0.179	0.000	0.000	0.000	0.000
87	G	130	LYS	1	0.903	0.939	48.435	6.179	6.179	0.000	0.000	0.000	0.000
88	G	131	GLY	0	0.025	0.024	44.431	-0.037	-0.037	0.000	0.000	0.000	0.000
89	G	132	VAL	0	-0.066	0.001	42.509	-0.164	-0.164	0.000	0.000	0.000	0.000
90	G	133	THR	0	0.036	-0.004	39.592	0.160	0.160	0.000	0.000	0.000	0.000
91	G	134	ALA	0	0.028	-0.004	40.341	-0.134	-0.134	0.000	0.000	0.000	0.000
92	G	135	ALA	0	0.001	0.012	37.208	-0.134	-0.134	0.000	0.000	0.000	0.000
93	G	137	PRO	0	0.039	0.022	35.232	0.233	0.233	0.000	0.000	0.000	0.000
94	G	138	HIS	0	0.058	0.011	35.582	-0.286	-0.286	0.000	0.000	0.000	0.000
95	G	139	ALA	0	0.018	0.017	36.441	0.088	0.088	0.000	0.000	0.000	0.000
96	G	140	GLY	0	-0.011	-0.014	38.169	0.167	0.167	0.000	0.000	0.000	0.000
97	G	141	ALA	0	-0.030	-0.006	41.788	-0.013	-0.013	0.000	0.000	0.000	0.000
98	G	142	LYS	1	0.900	0.958	40.937	6.725	6.725	0.000	0.000	0.000	0.000
99	G	143	SER	0	0.021	0.015	38.457	0.224	0.224	0.000	0.000	0.000	0.000
100	G	144	PHE	0	0.024	-0.007	38.604	0.051	0.051	0.000	0.000	0.000	0.000
101	G	145	TYR	0	0.019	-0.001	32.448	-0.206	-0.206	0.000	0.000	0.000	0.000
102	G	146	LYS	1	0.827	0.908	34.168	9.038	9.038	0.000	0.000	0.000	0.000
103	G	147	ASN	0	-0.048	-0.036	32.486	0.350	0.350	0.000	0.000	0.000	0.000
104	G	148	LEU	0	-0.005	0.015	35.581	0.093	0.093	0.000	0.000	0.000	0.000
105	G	149	ILE	0	-0.030	-0.022	39.429	0.086	0.086	0.000	0.000	0.000	0.000
106	G	150	TRP	0	-0.020	-0.011	41.849	-0.041	-0.041	0.000	0.000	0.000	0.000
107	G	151	LEU	0	-0.031	-0.004	44.192	0.110	0.110	0.000	0.000	0.000	0.000
108	G	152	VAL	0	0.000	-0.006	47.826	-0.038	-0.038	0.000	0.000	0.000	0.000
109	G	153	LYN	0	-0.023	-0.008	50.612	0.078	0.078	0.000	0.000	0.000	0.000
110	G	154	LYS	1	0.875	0.949	54.448	5.456	5.456	0.000	0.000	0.000	0.000
111	G	155	GLY	0	-0.026	-0.015	56.522	0.073	0.073	0.000	0.000	0.000	0.000
112	G	156	ASN	0	0.007	0.006	58.756	0.026	0.026	0.000	0.000	0.000	0.000
113	G	157	SER	0	0.021	0.008	58.587	0.093	0.093	0.000	0.000	0.000	0.000
114	G	158	TYR	0	0.007	0.020	48.640	-0.068	-0.068	0.000	0.000	0.000	0.000
115	G	159	PRO	0	-0.009	-0.005	55.691	0.007	0.007	0.000	0.000	0.000	0.000
116	G	160	LYS	1	0.889	0.941	54.499	5.624	5.624	0.000	0.000	0.000	0.000
117	G	161	LEU	0	-0.036	0.006	48.619	0.059	0.059	0.000	0.000	0.000	0.000
118	G	162	SER	0	0.025	-0.003	51.198	-0.045	-0.045	0.000	0.000	0.000	0.000
119	G	163	LYS	1	0.901	0.973	47.548	6.284	6.284	0.000	0.000	0.000	0.000
120	G	164	SER	0	-0.023	-0.029	47.159	-0.002	-0.002	0.000	0.000	0.000	0.000
121	G	165	TYR	0	-0.005	0.011	41.343	0.018	0.018	0.000	0.000	0.000	0.000
122	G	166	ILE	0	0.018	-0.002	44.376	-0.083	-0.083	0.000	0.000	0.000	0.000
123	G	167	ASN	0	-0.002	-0.023	38.743	0.068	0.068	0.000	0.000	0.000	0.000
124	G	168	ASP	-1	-0.879	-0.933	42.807	-6.754	-6.754	0.000	0.000	0.000	0.000
125	G	169	LYS	1	0.804	0.899	38.150	7.851	7.851	0.000	0.000	0.000	0.000
126	G	170	GLY	0	0.006	-0.002	39.480	-0.040	-0.040	0.000	0.000	0.000	0.000
127	G	171	LYS	1	0.779	0.870	32.392	8.755	8.755	0.000	0.000	0.000	0.000
128	G	172	GLU	-1	-0.711	-0.841	30.428	-9.654	-9.654	0.000	0.000	0.000	0.000
129	G	173	VAL	0	-0.041	-0.016	34.151	-0.145	-0.145	0.000	0.000	0.000	0.000
130	G	174	LEU	0	-0.005	0.019	29.911	0.091	0.091	0.000	0.000	0.000	0.000
131	G	175	VAL	0	-0.029	-0.025	34.061	0.102	0.102	0.000	0.000	0.000	0.000
132	G	176	LEU	0	0.040	0.007	31.140	-0.115	-0.115	0.000	0.000	0.000	0.000
133	G	177	TRP	0	-0.046	-0.024	35.779	0.199	0.199	0.000	0.000	0.000	0.000
134	G	178	GLY	0	0.050	0.022	37.325	-0.250	-0.250	0.000	0.000	0.000	0.000
135	G	179	ILE	0	-0.044	-0.018	39.148	0.249	0.249	0.000	0.000	0.000	0.000
136	G	180	HIS	0	0.044	0.018	40.933	-0.043	-0.043	0.000	0.000	0.000	0.000
137	G	181	HIS	0	-0.010	0.003	40.912	0.239	0.239	0.000	0.000	0.000	0.000
138	G	182	PRO	0	-0.030	-0.009	44.045	-0.128	-0.128	0.000	0.000	0.000	0.000
139	G	183	SER	0	0.016	-0.002	46.303	-0.079	-0.079	0.000	0.000	0.000	0.000
140	G	184	THR	0	-0.008	-0.053	47.349	0.115	0.115	0.000	0.000	0.000	0.000
141	G	185	SER	0	0.046	0.002	51.122	-0.030	-0.030	0.000	0.000	0.000	0.000
142	G	186	ALA	0	0.049	0.037	53.643	0.060	0.060	0.000	0.000	0.000	0.000
143	G	187	ASP	-1	-0.760	-0.835	49.089	-6.395	-6.395	0.000	0.000	0.000	0.000
144	G	188	GLN	0	0.016	0.005	49.905	-0.179	-0.179	0.000	0.000	0.000	0.000
145	G	189	GLN	0	-0.010	-0.001	51.632	0.006	0.006	0.000	0.000	0.000	0.000
146	G	190	SER	0	-0.016	-0.034	53.509	0.088	0.088	0.000	0.000	0.000	0.000
147	G	191	LEU	0	-0.041	-0.009	47.703	-0.008	-0.008	0.000	0.000	0.000	0.000
148	G	192	TYR	0	0.000	-0.032	46.053	-0.035	-0.035	0.000	0.000	0.000	0.000
149	G	193	GLN	0	-0.002	0.015	52.742	0.003	0.003	0.000	0.000	0.000	0.000
150	G	194	ASN	0	-0.083	-0.039	54.950	0.197	0.197	0.000	0.000	0.000	0.000
151	G	195	ALA	0	0.032	0.008	54.403	-0.125	-0.125	0.000	0.000	0.000	0.000
152	G	196	ASP	-1	-0.946	-0.951	54.284	-5.718	-5.718	0.000	0.000	0.000	0.000
153	G	197	ALA	0	0.056	0.018	50.809	0.029	0.029	0.000	0.000	0.000	0.000
154	G	198	TYR	0	-0.113	-0.078	49.367	-0.033	-0.033	0.000	0.000	0.000	0.000
155	G	199	VAL	0	0.059	0.037	44.495	0.026	0.026	0.000	0.000	0.000	0.000
156	G	200	PHE	0	-0.043	-0.034	46.280	-0.008	-0.008	0.000	0.000	0.000	0.000
157	G	201	VAL	0	0.052	0.029	41.032	-0.037	-0.037	0.000	0.000	0.000	0.000
158	G	202	GLY	0	-0.007	-0.001	44.471	0.102	0.102	0.000	0.000	0.000	0.000
159	G	203	SER	0	0.029	0.018	41.940	-0.203	-0.203	0.000	0.000	0.000	0.000
160	G	204	SER	0	-0.047	-0.053	42.916	0.140	0.140	0.000	0.000	0.000	0.000
161	G	205	ARG	1	0.904	0.951	38.110	7.451	7.451	0.000	0.000	0.000	0.000
162	G	206	TYR	0	0.051	0.024	35.857	-0.068	-0.068	0.000	0.000	0.000	0.000
163	G	207	SER	0	-0.043	-0.012	40.638	0.201	0.201	0.000	0.000	0.000	0.000
164	G	208	LYS	1	0.885	0.960	35.804	8.412	8.412	0.000	0.000	0.000	0.000
165	G	209	LYS	1	0.937	0.958	42.966	6.588	6.588	0.000	0.000	0.000	0.000
166	G	210	PHE	0	0.026	0.025	40.505	-0.045	-0.045	0.000	0.000	0.000	0.000
167	G	211	LYS	1	0.828	0.883	45.921	6.475	6.475	0.000	0.000	0.000	0.000
168	G	212	PRO	0	0.023	0.031	45.421	-0.038	-0.038	0.000	0.000	0.000	0.000
169	G	213	GLU	-1	-0.825	-0.890	45.128	-6.902	-6.902	0.000	0.000	0.000	0.000
170	G	214	ILE	0	-0.037	-0.020	46.372	-0.170	-0.170	0.000	0.000	0.000	0.000
171	G	215	ALA	0	0.012	0.007	45.996	0.118	0.118	0.000	0.000	0.000	0.000
172	G	216	ILE	0	0.005	0.005	45.458	-0.150	-0.150	0.000	0.000	0.000	0.000
173	G	217	ARG	1	0.805	0.908	40.664	7.261	7.261	0.000	0.000	0.000	0.000
174	G	218	PRO	0	0.035	0.004	37.943	0.052	0.052	0.000	0.000	0.000	0.000
175	G	219	LYS	1	0.819	0.917	39.168	7.052	7.052	0.000	0.000	0.000	0.000
176	G	220	VAL	0	0.016	0.012	33.990	-0.174	-0.174	0.000	0.000	0.000	0.000
177	G	221	ARG	1	0.802	0.893	30.298	9.938	9.938	0.000	0.000	0.000	0.000
178	G	222	ASP	-1	-0.844	-0.924	37.255	-7.174	-7.174	0.000	0.000	0.000	0.000
179	G	223	GLN	0	-0.002	0.019	39.656	0.249	0.249	0.000	0.000	0.000	0.000
180	G	224	GLU	-1	-0.775	-0.887	40.387	-7.275	-7.275	0.000	0.000	0.000	0.000
181	G	225	GLY	0	-0.001	0.021	42.854	0.037	0.037	0.000	0.000	0.000	0.000
182	G	226	ARG	1	0.816	0.884	36.735	8.110	8.110	0.000	0.000	0.000	0.000
183	G	227	MET	0	-0.066	-0.034	37.923	0.318	0.318	0.000	0.000	0.000	0.000
184	G	228	ASN	0	0.040	0.041	36.108	-0.216	-0.216	0.000	0.000	0.000	0.000
185	G	229	TYR	0	0.026	0.008	33.284	0.286	0.286	0.000	0.000	0.000	0.000
186	G	230	TYR	0	0.005	-0.003	34.461	-0.150	-0.150	0.000	0.000	0.000	0.000
187	G	231	TRP	0	0.021	-0.004	29.340	0.175	0.175	0.000	0.000	0.000	0.000
188	G	232	THR	0	0.003	-0.002	34.053	0.106	0.106	0.000	0.000	0.000	0.000
189	G	233	LEU	0	0.028	0.017	31.369	-0.092	-0.092	0.000	0.000	0.000	0.000
190	G	234	VAL	0	-0.044	-0.013	35.378	0.217	0.217	0.000	0.000	0.000	0.000
191	G	235	GLU	-1	-0.806	-0.916	35.683	-8.515	-8.515	0.000	0.000	0.000	0.000
192	G	236	PRO	0	-0.011	-0.008	37.883	0.187	0.187	0.000	0.000	0.000	0.000
193	G	237	GLY	0	-0.022	-0.002	40.965	0.136	0.136	0.000	0.000	0.000	0.000
194	G	238	ASP	-1	-0.820	-0.869	42.103	-6.903	-6.903	0.000	0.000	0.000	0.000
195	G	239	LYS	1	0.868	0.912	44.066	6.318	6.318	0.000	0.000	0.000	0.000
196	G	240	ILE	0	0.012	0.034	39.946	0.027	0.027	0.000	0.000	0.000	0.000
197	G	241	THR	0	-0.048	-0.042	43.605	0.096	0.096	0.000	0.000	0.000	0.000
198	G	242	PHE	0	0.032	0.014	40.635	-0.124	-0.124	0.000	0.000	0.000	0.000
199	G	243	GLU	-1	-0.822	-0.902	46.676	-5.765	-5.765	0.000	0.000	0.000	0.000
200	G	244	ALA	0	-0.010	-0.008	48.225	-0.154	-0.154	0.000	0.000	0.000	0.000
201	G	245	THR	0	-0.001	0.009	50.240	0.074	0.074	0.000	0.000	0.000	0.000
202	G	246	GLY	0	0.076	0.037	50.614	0.104	0.104	0.000	0.000	0.000	0.000
203	G	247	ASN	0	-0.034	-0.035	46.045	0.059	0.059	0.000	0.000	0.000	0.000
204	G	248	LEU	0	-0.017	0.004	43.374	-0.187	-0.187	0.000	0.000	0.000	0.000
205	G	249	VAL	0	-0.042	-0.015	40.053	0.111	0.111	0.000	0.000	0.000	0.000
206	G	250	VAL	0	0.005	0.005	41.436	-0.149	-0.149	0.000	0.000	0.000	0.000
207	G	251	PRO	0	0.073	0.032	39.405	-0.103	-0.103	0.000	0.000	0.000	0.000
208	G	252	ARG	1	0.741	0.868	39.587	7.649	7.649	0.000	0.000	0.000	0.000
209	G	253	TYR	0	-0.064	-0.068	36.410	0.071	0.071	0.000	0.000	0.000	0.000
210	G	254	ALA	0	-0.012	-0.001	36.028	-0.070	-0.070	0.000	0.000	0.000	0.000
211	G	255	PHE	0	0.014	-0.012	30.972	-0.015	-0.015	0.000	0.000	0.000	0.000
212	G	256	ALA	0	-0.009	0.001	33.980	0.170	0.170	0.000	0.000	0.000	0.000
213	G	257	MET	0	-0.055	-0.008	27.117	-0.175	-0.175	0.000	0.000	0.000	0.000
214	G	258	GLU	-1	-0.771	-0.858	29.559	-8.829	-8.829	0.000	0.000	0.000	0.000
215	G	259	ARG	1	0.863	0.948	23.071	11.337	11.337	0.000	0.000	0.000	0.000
216	G	260	ASN	0	-0.041	-0.027	22.499	0.274	0.274	0.000	0.000	0.000	0.000
217	G	261	ALA	0	0.004	0.010	23.658	-0.290	-0.290	0.000	0.000	0.000	0.000
218	G	262	GLY	0	-0.001	0.000	19.424	-0.175	-0.175	0.000	0.000	0.000	0.000
219	G	263	SER	0	0.026	-0.002	18.302	-0.274	-0.274	0.000	0.000	0.000	0.000
220	G	264	GLY	0	-0.076	-0.022	13.234	-2.022	-2.022	0.000	0.000	0.000	0.000
221	G	388	LYS	1	0.903	0.922	32.100	8.719	8.719	0.000	0.000	0.000	0.000
222	G	389	MET	0	0.016	0.014	27.533	-0.266	-0.266	0.000	0.000	0.000	0.000
223	G	390	ASN	0	0.022	0.027	26.266	0.436	0.436	0.000	0.000	0.000	0.000
224	G	391	THR	0	0.056	0.023	25.738	0.250	0.250	0.000	0.000	0.000	0.000
225	G	392	GLN	0	0.004	0.014	23.169	-0.439	-0.439	0.000	0.000	0.000	0.000

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