FMO DATABASE

FMODB ID: 6N2LZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2767301.040303
FMO2-HF: Nuclear repulsion	2678016.72961
FMO2-HF: Total energy	-89284.310692
FMO2-MP2: Total energy	-89545.644048

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.
8.23	9.903	-0.029	-0.712	-0.932	-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 : 0.990 / q_NPA : 0.968

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	0.981	0.995	3.804	28.330	30.003	-0.029	-0.712	-0.932	-0.001
4	G	46	GLY	0	0.007	0.004	6.667	-0.210	-0.210	0.000	0.000	0.000	0.000
5	G	47	VAL	0	0.041	0.015	8.638	-0.459	-0.459	0.000	0.000	0.000	0.000
6	G	48	ALA	0	0.016	0.014	10.354	0.985	0.985	0.000	0.000	0.000	0.000
7	G	49	PRO	0	-0.062	-0.031	13.268	0.191	0.191	0.000	0.000	0.000	0.000
8	G	50	LEU	0	0.009	0.011	16.823	-0.317	-0.317	0.000	0.000	0.000	0.000
9	G	51	HIS	0	0.058	0.035	12.486	0.329	0.329	0.000	0.000	0.000	0.000
10	G	52	LEU	0	-0.036	-0.018	17.702	0.799	0.799	0.000	0.000	0.000	0.000
11	G	53	GLY	0	-0.034	-0.022	19.908	-0.323	-0.323	0.000	0.000	0.000	0.000
12	G	54	LYN	0	0.019	0.058	20.962	-0.261	-0.261	0.000	0.000	0.000	0.000
13	G	55	CYS	0	-0.135	-0.091	23.363	-0.237	-0.237	0.000	0.000	0.000	0.000
14	G	56	ASN	0	0.107	0.076	21.591	-0.295	-0.295	0.000	0.000	0.000	0.000
15	G	57	ILE	0	0.024	-0.020	20.556	0.698	0.698	0.000	0.000	0.000	0.000
16	G	58	ALA	0	-0.015	0.004	24.075	0.521	0.521	0.000	0.000	0.000	0.000
17	G	59	GLY	0	0.061	0.022	26.759	0.478	0.478	0.000	0.000	0.000	0.000
18	G	60	TRP	0	-0.024	-0.033	25.169	0.310	0.310	0.000	0.000	0.000	0.000
19	G	61	ILE	0	-0.011	0.001	27.239	0.343	0.343	0.000	0.000	0.000	0.000
20	G	62	LEU	0	0.004	0.010	29.233	0.435	0.435	0.000	0.000	0.000	0.000
21	G	63	GLY	0	-0.030	-0.015	30.981	0.379	0.379	0.000	0.000	0.000	0.000
22	G	64	ASN	0	0.004	-0.029	29.346	0.574	0.574	0.000	0.000	0.000	0.000
23	G	65	PRO	0	0.043	0.015	30.707	-0.222	-0.222	0.000	0.000	0.000	0.000
24	G	66	GLU	-1	-0.935	-0.941	27.786	-10.925	-10.925	0.000	0.000	0.000	0.000
25	G	68	GLU	-1	-0.899	-0.954	28.454	-9.117	-9.117	0.000	0.000	0.000	0.000
26	G	69	SER	0	0.001	-0.018	23.745	-0.362	-0.362	0.000	0.000	0.000	0.000
27	G	70	LEU	0	-0.037	-0.005	20.049	0.402	0.402	0.000	0.000	0.000	0.000
28	G	71	SER	0	0.002	0.007	23.969	-0.064	-0.064	0.000	0.000	0.000	0.000
29	G	72	THR	0	0.043	0.004	25.823	-0.035	-0.035	0.000	0.000	0.000	0.000
30	G	73	ALA	0	-0.007	0.005	28.392	0.248	0.248	0.000	0.000	0.000	0.000
31	G	74	SER	0	-0.072	-0.030	24.582	-0.068	-0.068	0.000	0.000	0.000	0.000
32	G	75	SER	0	-0.010	-0.033	24.904	0.238	0.238	0.000	0.000	0.000	0.000
33	G	76	TRP	0	-0.059	-0.034	19.620	-0.038	-0.038	0.000	0.000	0.000	0.000
34	G	77	SER	0	0.000	0.000	15.706	0.011	0.011	0.000	0.000	0.000	0.000
35	G	78	TYR	0	-0.020	-0.028	10.755	0.045	0.045	0.000	0.000	0.000	0.000
36	G	79	ILE	0	0.002	0.009	17.040	-0.150	-0.150	0.000	0.000	0.000	0.000
37	G	80	VAL	0	0.000	0.003	13.072	-1.295	-1.295	0.000	0.000	0.000	0.000
38	G	81	GLU	-1	-0.818	-0.879	15.882	-13.906	-13.906	0.000	0.000	0.000	0.000
39	G	82	THR	0	0.024	0.019	16.698	-0.938	-0.938	0.000	0.000	0.000	0.000
40	G	83	SER	0	0.052	-0.003	17.619	0.194	0.194	0.000	0.000	0.000	0.000
41	G	84	SER	0	0.025	0.013	19.619	0.438	0.438	0.000	0.000	0.000	0.000
42	G	85	SER	0	-0.010	0.007	22.658	0.408	0.408	0.000	0.000	0.000	0.000
43	G	86	ASP	-1	-0.928	-0.951	22.459	-13.406	-13.406	0.000	0.000	0.000	0.000
44	G	87	ASN	0	-0.044	-0.051	25.383	0.297	0.297	0.000	0.000	0.000	0.000
45	G	88	GLY	0	0.025	0.025	26.568	0.384	0.384	0.000	0.000	0.000	0.000
46	G	89	THR	0	-0.062	-0.027	27.623	0.062	0.062	0.000	0.000	0.000	0.000
47	G	90	CYS	0	-0.077	-0.016	31.094	-0.112	-0.112	0.000	0.000	0.000	0.000
48	G	91	TYR	0	0.007	-0.017	33.209	0.114	0.114	0.000	0.000	0.000	0.000
49	G	92	PRO	0	0.011	0.006	34.558	-0.144	-0.144	0.000	0.000	0.000	0.000
50	G	93	GLY	0	-0.023	-0.025	34.419	0.330	0.330	0.000	0.000	0.000	0.000
51	G	94	ASP	-1	-0.885	-0.918	32.438	-9.909	-9.909	0.000	0.000	0.000	0.000
52	G	95	PHE	0	-0.011	-0.023	29.685	0.242	0.242	0.000	0.000	0.000	0.000
53	G	96	ILE	0	-0.064	-0.028	31.133	-0.155	-0.155	0.000	0.000	0.000	0.000
54	G	97	ASP	-1	-0.804	-0.929	30.170	-9.407	-9.407	0.000	0.000	0.000	0.000
55	G	98	TYR	0	-0.015	0.009	22.617	-0.026	-0.026	0.000	0.000	0.000	0.000
56	G	99	GLU	-1	-0.823	-0.936	21.493	-14.303	-14.303	0.000	0.000	0.000	0.000
57	G	100	GLU	-1	-0.912	-0.950	24.020	-10.262	-10.262	0.000	0.000	0.000	0.000
58	G	101	LEU	0	-0.059	-0.023	26.405	-0.012	-0.012	0.000	0.000	0.000	0.000
59	G	102	ARG	1	0.820	0.884	18.031	15.234	15.234	0.000	0.000	0.000	0.000
60	G	103	GLU	-1	-0.928	-0.954	19.991	-14.447	-14.447	0.000	0.000	0.000	0.000
61	G	104	GLN	0	-0.056	0.010	22.101	-0.175	-0.175	0.000	0.000	0.000	0.000
62	G	105	LEU	0	-0.025	-0.019	23.677	0.252	0.252	0.000	0.000	0.000	0.000
63	G	106	SER	0	-0.021	-0.033	19.094	-0.407	-0.407	0.000	0.000	0.000	0.000
64	G	107	SER	0	-0.007	-0.031	20.611	-0.092	-0.092	0.000	0.000	0.000	0.000
65	G	108	VAL	0	-0.031	0.001	22.074	0.327	0.327	0.000	0.000	0.000	0.000
66	G	109	SER	0	0.028	0.015	24.429	-0.206	-0.206	0.000	0.000	0.000	0.000
67	G	110	SER	0	-0.016	0.004	26.962	0.190	0.190	0.000	0.000	0.000	0.000
68	G	111	PHE	0	0.012	-0.001	27.829	-0.016	-0.016	0.000	0.000	0.000	0.000
69	G	112	GLU	-1	-0.875	-0.919	29.979	-8.081	-8.081	0.000	0.000	0.000	0.000
70	G	113	ARG	1	0.944	0.986	33.108	8.947	8.947	0.000	0.000	0.000	0.000
71	G	114	PHE	0	0.032	0.024	34.893	0.157	0.157	0.000	0.000	0.000	0.000
72	G	115	GLU	-1	-0.791	-0.901	38.486	-7.335	-7.335	0.000	0.000	0.000	0.000
73	G	116	ILE	0	-0.061	0.001	40.328	0.177	0.177	0.000	0.000	0.000	0.000
74	G	117	PHE	0	-0.020	-0.028	42.302	0.224	0.224	0.000	0.000	0.000	0.000
75	G	118	PRO	0	0.040	0.020	43.920	-0.123	-0.123	0.000	0.000	0.000	0.000
76	G	119	LYS	1	0.917	0.955	44.182	6.845	6.845	0.000	0.000	0.000	0.000
77	G	120	THR	0	0.006	0.004	46.860	0.093	0.093	0.000	0.000	0.000	0.000
78	G	121	SER	0	0.036	0.012	50.072	0.019	0.019	0.000	0.000	0.000	0.000
79	G	122	SER	0	-0.039	-0.022	48.388	0.025	0.025	0.000	0.000	0.000	0.000
80	G	123	TRP	0	0.043	-0.004	45.997	0.071	0.071	0.000	0.000	0.000	0.000
81	G	124	PRO	0	0.036	0.022	52.277	0.019	0.019	0.000	0.000	0.000	0.000
82	G	125	ASN	0	-0.039	-0.030	55.729	0.036	0.036	0.000	0.000	0.000	0.000
83	G	126	HIS	0	0.007	0.012	52.269	0.088	0.088	0.000	0.000	0.000	0.000
84	G	127	ASP	-1	-0.870	-0.941	52.088	-6.081	-6.081	0.000	0.000	0.000	0.000
85	G	128	SER	0	-0.012	0.005	49.416	-0.102	-0.102	0.000	0.000	0.000	0.000
86	G	129	ASN	0	-0.015	-0.027	47.029	-0.198	-0.198	0.000	0.000	0.000	0.000
87	G	130	LYS	1	0.980	0.989	48.211	6.148	6.148	0.000	0.000	0.000	0.000
88	G	131	GLY	0	-0.006	-0.005	44.396	-0.044	-0.044	0.000	0.000	0.000	0.000
89	G	132	VAL	0	-0.054	-0.014	42.332	-0.163	-0.163	0.000	0.000	0.000	0.000
90	G	133	THR	0	0.023	-0.010	39.533	0.141	0.141	0.000	0.000	0.000	0.000
91	G	134	ALA	0	0.034	0.000	40.310	-0.102	-0.102	0.000	0.000	0.000	0.000
92	G	135	ALA	0	0.001	0.005	37.327	-0.144	-0.144	0.000	0.000	0.000	0.000
93	G	137	PRO	0	0.057	0.041	35.326	0.211	0.211	0.000	0.000	0.000	0.000
94	G	138	HIS	0	0.030	-0.007	34.980	-0.273	-0.273	0.000	0.000	0.000	0.000
95	G	139	ALA	0	0.022	0.026	36.479	0.114	0.114	0.000	0.000	0.000	0.000
96	G	140	GLY	0	-0.014	-0.006	38.141	0.147	0.147	0.000	0.000	0.000	0.000
97	G	141	ALA	0	-0.027	-0.019	41.222	-0.059	-0.059	0.000	0.000	0.000	0.000
98	G	142	LYS	1	0.893	0.959	40.815	6.846	6.846	0.000	0.000	0.000	0.000
99	G	143	SER	0	0.072	0.047	38.283	0.262	0.262	0.000	0.000	0.000	0.000
100	G	144	PHE	0	0.043	0.015	38.692	0.066	0.066	0.000	0.000	0.000	0.000
101	G	145	TYR	0	-0.007	-0.009	32.827	-0.228	-0.228	0.000	0.000	0.000	0.000
102	G	146	LYS	1	0.851	0.924	34.257	9.060	9.060	0.000	0.000	0.000	0.000
103	G	147	ASN	0	-0.045	-0.035	32.647	0.375	0.375	0.000	0.000	0.000	0.000
104	G	148	LEU	0	0.032	0.032	35.609	0.141	0.141	0.000	0.000	0.000	0.000
105	G	149	ILE	0	-0.031	-0.010	39.315	0.019	0.019	0.000	0.000	0.000	0.000
106	G	150	TRP	0	-0.029	-0.016	41.506	-0.039	-0.039	0.000	0.000	0.000	0.000
107	G	151	LEU	0	-0.022	0.005	44.062	0.118	0.118	0.000	0.000	0.000	0.000
108	G	152	VAL	0	-0.015	-0.018	47.501	-0.026	-0.026	0.000	0.000	0.000	0.000
109	G	153	LYN	0	0.019	0.017	50.447	0.086	0.086	0.000	0.000	0.000	0.000
110	G	154	LYS	1	0.866	0.949	54.220	5.454	5.454	0.000	0.000	0.000	0.000
111	G	155	GLY	0	-0.042	-0.013	56.311	0.084	0.084	0.000	0.000	0.000	0.000
112	G	156	ASN	0	-0.010	-0.011	58.585	0.027	0.027	0.000	0.000	0.000	0.000
113	G	157	SER	0	0.024	0.005	58.751	0.101	0.101	0.000	0.000	0.000	0.000
114	G	158	TYR	0	-0.022	0.010	48.654	-0.057	-0.057	0.000	0.000	0.000	0.000
115	G	159	PRO	0	-0.014	-0.001	55.717	-0.024	-0.024	0.000	0.000	0.000	0.000
116	G	160	LYS	1	0.909	0.952	54.565	5.644	5.644	0.000	0.000	0.000	0.000
117	G	161	LEU	0	-0.018	0.000	48.671	0.050	0.050	0.000	0.000	0.000	0.000
118	G	162	SER	0	0.048	0.012	51.123	-0.100	-0.100	0.000	0.000	0.000	0.000
119	G	163	LYS	1	0.877	0.954	47.712	6.288	6.288	0.000	0.000	0.000	0.000
120	G	164	SER	0	-0.002	-0.006	47.480	-0.120	-0.120	0.000	0.000	0.000	0.000
121	G	165	TYR	0	0.042	0.025	41.399	0.026	0.026	0.000	0.000	0.000	0.000
122	G	166	ILE	0	-0.001	-0.005	44.890	-0.073	-0.073	0.000	0.000	0.000	0.000
123	G	167	ASN	0	-0.003	-0.021	39.104	0.007	0.007	0.000	0.000	0.000	0.000
124	G	168	ASP	-1	-0.916	-0.959	43.326	-6.674	-6.674	0.000	0.000	0.000	0.000
125	G	169	LYS	1	0.770	0.891	38.134	7.869	7.869	0.000	0.000	0.000	0.000
126	G	170	GLY	0	0.043	0.023	39.394	0.102	0.102	0.000	0.000	0.000	0.000
127	G	171	LYS	1	0.767	0.866	32.546	8.822	8.822	0.000	0.000	0.000	0.000
128	G	172	GLU	-1	-0.751	-0.894	30.754	-9.647	-9.647	0.000	0.000	0.000	0.000
129	G	173	VAL	0	-0.053	-0.038	34.080	-0.178	-0.178	0.000	0.000	0.000	0.000
130	G	174	LEU	0	-0.012	0.024	30.085	0.083	0.083	0.000	0.000	0.000	0.000
131	G	175	VAL	0	-0.049	-0.044	34.202	0.101	0.101	0.000	0.000	0.000	0.000
132	G	176	LEU	0	0.053	0.019	31.050	-0.063	-0.063	0.000	0.000	0.000	0.000
133	G	177	TRP	0	-0.025	-0.010	35.658	0.166	0.166	0.000	0.000	0.000	0.000
134	G	178	GLY	0	0.070	0.042	38.058	-0.194	-0.194	0.000	0.000	0.000	0.000
135	G	179	ILE	0	-0.035	-0.030	39.295	0.219	0.219	0.000	0.000	0.000	0.000
136	G	180	HIS	0	0.024	0.004	41.328	-0.012	-0.012	0.000	0.000	0.000	0.000
137	G	181	HIS	0	-0.047	-0.014	40.592	0.258	0.258	0.000	0.000	0.000	0.000
138	G	182	PRO	0	-0.017	-0.003	44.124	-0.118	-0.118	0.000	0.000	0.000	0.000
139	G	183	SER	0	0.026	0.012	45.963	-0.097	-0.097	0.000	0.000	0.000	0.000
140	G	184	THR	0	-0.014	-0.035	47.178	0.100	0.100	0.000	0.000	0.000	0.000
141	G	185	SER	0	0.031	0.007	50.938	0.012	0.012	0.000	0.000	0.000	0.000
142	G	186	ALA	0	0.062	0.040	53.158	0.027	0.027	0.000	0.000	0.000	0.000
143	G	187	ASP	-1	-0.760	-0.880	49.385	-6.375	-6.375	0.000	0.000	0.000	0.000
144	G	188	GLN	0	0.051	0.019	50.166	-0.208	-0.208	0.000	0.000	0.000	0.000
145	G	189	GLN	0	-0.020	-0.001	51.568	0.025	0.025	0.000	0.000	0.000	0.000
146	G	190	SER	0	-0.058	-0.039	53.977	0.089	0.089	0.000	0.000	0.000	0.000
147	G	191	LEU	0	-0.038	-0.019	48.142	-0.018	-0.018	0.000	0.000	0.000	0.000
148	G	192	TYR	0	-0.029	-0.061	45.979	0.022	0.022	0.000	0.000	0.000	0.000
149	G	193	GLN	0	0.007	0.029	52.441	-0.001	-0.001	0.000	0.000	0.000	0.000
150	G	194	ASN	0	-0.062	-0.032	54.946	0.209	0.209	0.000	0.000	0.000	0.000
151	G	195	ALA	0	0.018	0.006	54.695	-0.118	-0.118	0.000	0.000	0.000	0.000
152	G	196	ASP	-1	-0.951	-0.954	54.704	-5.691	-5.691	0.000	0.000	0.000	0.000
153	G	197	ALA	0	0.030	0.011	51.305	0.031	0.031	0.000	0.000	0.000	0.000
154	G	198	TYR	0	-0.116	-0.068	49.377	-0.047	-0.047	0.000	0.000	0.000	0.000
155	G	199	VAL	0	0.015	-0.001	45.074	0.044	0.044	0.000	0.000	0.000	0.000
156	G	200	PHE	0	-0.017	-0.020	46.479	0.045	0.045	0.000	0.000	0.000	0.000
157	G	201	VAL	0	0.024	0.015	41.241	-0.108	-0.108	0.000	0.000	0.000	0.000
158	G	202	GLY	0	-0.041	-0.022	43.756	0.179	0.179	0.000	0.000	0.000	0.000
159	G	203	SER	0	-0.001	0.015	42.388	-0.229	-0.229	0.000	0.000	0.000	0.000
160	G	204	SER	0	-0.020	-0.028	42.751	0.157	0.157	0.000	0.000	0.000	0.000
161	G	205	ARG	1	0.909	0.943	38.158	7.479	7.479	0.000	0.000	0.000	0.000
162	G	206	TYR	0	0.093	0.039	36.415	-0.098	-0.098	0.000	0.000	0.000	0.000
163	G	207	SER	0	0.010	0.024	41.089	0.196	0.196	0.000	0.000	0.000	0.000
164	G	208	LYS	1	0.927	0.972	36.406	8.366	8.366	0.000	0.000	0.000	0.000
165	G	209	LYS	1	0.922	0.952	43.547	6.664	6.664	0.000	0.000	0.000	0.000
166	G	210	PHE	0	0.028	0.022	40.886	-0.078	-0.078	0.000	0.000	0.000	0.000
167	G	211	LYS	1	0.894	0.943	46.056	6.443	6.443	0.000	0.000	0.000	0.000
168	G	212	PRO	0	0.013	0.024	45.323	-0.016	-0.016	0.000	0.000	0.000	0.000
169	G	213	GLU	-1	-0.868	-0.934	46.010	-6.732	-6.732	0.000	0.000	0.000	0.000
170	G	214	ILE	0	-0.019	0.000	46.167	-0.196	-0.196	0.000	0.000	0.000	0.000
171	G	215	ALA	0	0.020	0.012	45.322	0.104	0.104	0.000	0.000	0.000	0.000
172	G	216	ILE	0	0.018	0.008	45.334	-0.122	-0.122	0.000	0.000	0.000	0.000
173	G	217	ARG	1	0.806	0.911	40.472	7.328	7.328	0.000	0.000	0.000	0.000
174	G	218	PRO	0	0.069	0.022	37.937	0.044	0.044	0.000	0.000	0.000	0.000
175	G	219	LYS	1	0.813	0.927	39.104	7.054	7.054	0.000	0.000	0.000	0.000
176	G	220	VAL	0	0.007	0.010	33.340	-0.107	-0.107	0.000	0.000	0.000	0.000
177	G	221	ARG	1	0.825	0.920	30.175	10.016	10.016	0.000	0.000	0.000	0.000
178	G	222	ASP	-1	-0.859	-0.953	36.915	-7.239	-7.239	0.000	0.000	0.000	0.000
179	G	223	GLN	0	0.034	0.015	39.052	0.241	0.241	0.000	0.000	0.000	0.000
180	G	224	GLU	-1	-0.795	-0.888	40.299	-7.231	-7.231	0.000	0.000	0.000	0.000
181	G	225	GLY	0	0.000	0.032	42.817	0.079	0.079	0.000	0.000	0.000	0.000
182	G	226	ARG	1	0.825	0.896	36.505	8.237	8.237	0.000	0.000	0.000	0.000
183	G	227	MET	0	-0.048	-0.016	38.017	0.308	0.308	0.000	0.000	0.000	0.000
184	G	228	ASN	0	0.045	0.037	36.184	-0.243	-0.243	0.000	0.000	0.000	0.000
185	G	229	TYR	0	0.024	0.007	33.641	0.306	0.306	0.000	0.000	0.000	0.000
186	G	230	TYR	0	-0.014	-0.022	34.652	-0.210	-0.210	0.000	0.000	0.000	0.000
187	G	231	TRP	0	0.026	0.008	29.317	0.258	0.258	0.000	0.000	0.000	0.000
188	G	232	THR	0	0.002	-0.002	33.976	0.063	0.063	0.000	0.000	0.000	0.000
189	G	233	LEU	0	0.045	0.030	31.282	-0.009	-0.009	0.000	0.000	0.000	0.000
190	G	234	VAL	0	-0.079	-0.036	35.372	0.212	0.212	0.000	0.000	0.000	0.000
191	G	235	GLU	-1	-0.850	-0.938	35.805	-8.603	-8.603	0.000	0.000	0.000	0.000
192	G	236	PRO	0	-0.023	-0.035	37.900	0.216	0.216	0.000	0.000	0.000	0.000
193	G	237	GLY	0	0.007	0.033	40.849	0.117	0.117	0.000	0.000	0.000	0.000
194	G	238	ASP	-1	-0.827	-0.883	42.257	-6.872	-6.872	0.000	0.000	0.000	0.000
195	G	239	LYS	1	0.924	0.954	44.041	6.331	6.331	0.000	0.000	0.000	0.000
196	G	240	ILE	0	-0.023	0.006	40.178	0.049	0.049	0.000	0.000	0.000	0.000
197	G	241	THR	0	-0.060	-0.044	44.043	0.034	0.034	0.000	0.000	0.000	0.000
198	G	242	PHE	0	0.056	0.017	41.122	-0.133	-0.133	0.000	0.000	0.000	0.000
199	G	243	GLU	-1	-0.796	-0.911	47.146	-5.779	-5.779	0.000	0.000	0.000	0.000
200	G	244	ALA	0	-0.058	-0.016	48.491	-0.124	-0.124	0.000	0.000	0.000	0.000
201	G	245	THR	0	-0.011	0.009	50.537	0.051	0.051	0.000	0.000	0.000	0.000
202	G	246	GLY	0	0.052	0.026	50.828	0.093	0.093	0.000	0.000	0.000	0.000
203	G	247	ASN	0	-0.030	-0.048	46.329	0.033	0.033	0.000	0.000	0.000	0.000
204	G	248	LEU	0	0.028	0.035	43.967	-0.196	-0.196	0.000	0.000	0.000	0.000
205	G	249	VAL	0	-0.046	-0.017	40.258	0.079	0.079	0.000	0.000	0.000	0.000
206	G	250	VAL	0	0.001	-0.003	42.213	-0.087	-0.087	0.000	0.000	0.000	0.000
207	G	251	PRO	0	0.062	0.030	39.843	-0.143	-0.143	0.000	0.000	0.000	0.000
208	G	252	ARG	1	0.763	0.883	40.011	7.634	7.634	0.000	0.000	0.000	0.000
209	G	253	TYR	0	-0.063	-0.052	36.588	0.054	0.054	0.000	0.000	0.000	0.000
210	G	254	ALA	0	-0.019	-0.004	36.406	-0.093	-0.093	0.000	0.000	0.000	0.000
211	G	255	PHE	0	0.017	-0.012	30.940	-0.074	-0.074	0.000	0.000	0.000	0.000
212	G	256	ALA	0	0.008	0.024	33.905	0.211	0.211	0.000	0.000	0.000	0.000
213	G	257	MET	0	-0.066	-0.014	27.406	-0.192	-0.192	0.000	0.000	0.000	0.000
214	G	258	GLU	-1	-0.750	-0.856	29.886	-8.809	-8.809	0.000	0.000	0.000	0.000
215	G	259	ARG	1	0.929	0.994	23.350	11.170	11.170	0.000	0.000	0.000	0.000
216	G	260	ASN	0	-0.044	-0.029	22.256	0.314	0.314	0.000	0.000	0.000	0.000
217	G	261	ALA	0	0.011	0.021	23.709	-0.355	-0.355	0.000	0.000	0.000	0.000
218	G	262	GLY	0	0.000	0.004	19.831	-0.158	-0.158	0.000	0.000	0.000	0.000
219	G	263	SER	0	0.011	-0.010	18.752	-0.081	-0.081	0.000	0.000	0.000	0.000
220	G	264	GLY	0	-0.040	-0.003	13.508	-1.206	-1.206	0.000	0.000	0.000	0.000
221	G	388	LYS	1	0.901	0.932	31.624	8.722	8.722	0.000	0.000	0.000	0.000
222	G	389	MET	0	0.012	0.001	27.890	-0.278	-0.278	0.000	0.000	0.000	0.000
223	G	390	ASN	0	-0.001	0.022	26.072	0.422	0.422	0.000	0.000	0.000	0.000
224	G	391	THR	0	0.088	0.026	25.689	0.237	0.237	0.000	0.000	0.000	0.000
225	G	392	GLN	0	0.000	0.019	22.647	-0.484	-0.484	0.000	0.000	0.000	0.000

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