FMO DATABASE

FMODB ID: ZN6RN

Calculation Name: 4F3L-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4F3L

Chain ID: B

ChEMBL ID:

UniProt ID: Q9WTL8

Base Structure: X-ray

Registration Date: 2023-09-26

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	308
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3963295.537675
FMO2-HF: Nuclear repulsion	3836910.70323
FMO2-HF: Total energy	-126384.834446
FMO2-MP2: Total energy	-126746.181515

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(B:71:LYS)

Summations of interaction energy for fragment #1(B:71: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.
127.996	128.408	12.73	-6.146	-6.995	0.012

Interaction energy analysis for fragmet #1(B:71:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.006 / 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	B	73	ALA	0	0.074	0.047	3.023	2.006	4.623	0.040	-1.178	-1.479	0.002
4	B	74	ARG	1	0.941	0.950	1.998	32.690	29.912	12.691	-4.843	-5.069	0.010
5	B	75	GLU	-1	-0.861	-0.914	3.933	-28.360	-27.886	0.000	-0.120	-0.354	0.000
6	B	76	ALA	0	0.066	0.025	4.949	3.533	3.632	-0.001	-0.005	-0.093	0.000
7	B	77	HIS	0	0.028	0.004	7.317	2.648	2.648	0.000	0.000	0.000	0.000
8	B	78	SER	0	-0.001	0.001	6.113	1.354	1.354	0.000	0.000	0.000	0.000
9	B	79	GLN	0	-0.039	-0.018	7.963	3.840	3.840	0.000	0.000	0.000	0.000
10	B	80	ILE	0	-0.054	-0.028	10.445	1.805	1.805	0.000	0.000	0.000	0.000
11	B	81	GLU	-1	-0.950	-0.972	9.427	-20.169	-20.169	0.000	0.000	0.000	0.000
12	B	82	LYS	1	0.936	0.970	11.694	19.571	19.571	0.000	0.000	0.000	0.000
13	B	83	ARG	1	0.996	1.003	12.951	17.846	17.846	0.000	0.000	0.000	0.000
14	B	84	ARG	1	0.940	0.979	15.320	15.818	15.818	0.000	0.000	0.000	0.000
15	B	85	ARG	1	0.975	0.986	15.383	15.018	15.018	0.000	0.000	0.000	0.000
16	B	86	ASP	-1	-0.883	-0.950	17.111	-13.955	-13.955	0.000	0.000	0.000	0.000
17	B	87	LYS	1	0.958	0.991	19.494	11.954	11.954	0.000	0.000	0.000	0.000
18	B	88	MET	0	-0.004	0.016	20.874	0.668	0.668	0.000	0.000	0.000	0.000
19	B	89	ASN	0	-0.008	-0.023	20.173	0.663	0.663	0.000	0.000	0.000	0.000
20	B	90	SER	0	0.009	0.001	23.608	0.379	0.379	0.000	0.000	0.000	0.000
21	B	91	PHE	0	0.067	0.017	25.233	0.225	0.225	0.000	0.000	0.000	0.000
22	B	92	ILE	0	-0.079	-0.036	25.888	0.323	0.323	0.000	0.000	0.000	0.000
23	B	93	ASP	-1	-0.858	-0.942	27.217	-9.753	-9.753	0.000	0.000	0.000	0.000
24	B	94	GLU	-1	-0.909	-0.939	29.700	-8.575	-8.575	0.000	0.000	0.000	0.000
25	B	95	LEU	0	-0.008	0.010	31.153	0.305	0.305	0.000	0.000	0.000	0.000
26	B	96	ALA	0	-0.021	-0.026	32.224	0.258	0.258	0.000	0.000	0.000	0.000
27	B	97	SER	0	-0.074	-0.054	33.956	0.245	0.245	0.000	0.000	0.000	0.000
28	B	98	LEU	0	0.012	0.003	35.370	0.232	0.232	0.000	0.000	0.000	0.000
29	B	99	VAL	0	-0.055	-0.011	36.262	0.223	0.223	0.000	0.000	0.000	0.000
30	B	100	PRO	0	0.000	0.002	38.754	-0.036	-0.036	0.000	0.000	0.000	0.000
31	B	101	THR	0	-0.002	-0.015	40.136	-0.052	-0.052	0.000	0.000	0.000	0.000
32	B	102	CYS	0	-0.055	-0.029	35.702	-0.058	-0.058	0.000	0.000	0.000	0.000
33	B	103	ASN	0	0.026	0.015	37.594	-0.174	-0.174	0.000	0.000	0.000	0.000
34	B	104	ALA	0	-0.016	0.010	38.552	0.020	0.020	0.000	0.000	0.000	0.000
35	B	105	MET	0	-0.049	-0.013	38.203	0.026	0.026	0.000	0.000	0.000	0.000
36	B	106	SER	0	0.033	0.028	38.349	-0.122	-0.122	0.000	0.000	0.000	0.000
37	B	107	ARG	1	0.917	0.954	36.157	7.357	7.357	0.000	0.000	0.000	0.000
38	B	108	LYS	1	0.964	0.993	28.566	9.540	9.540	0.000	0.000	0.000	0.000
39	B	109	LEU	0	0.028	0.000	32.291	0.021	0.021	0.000	0.000	0.000	0.000
40	B	110	ASP	-1	-0.830	-0.917	27.401	-10.347	-10.347	0.000	0.000	0.000	0.000
41	B	111	LYS	1	0.918	0.981	24.440	10.754	10.754	0.000	0.000	0.000	0.000
42	B	112	LEU	0	0.068	0.022	26.838	0.239	0.239	0.000	0.000	0.000	0.000
43	B	113	THR	0	-0.087	-0.059	29.223	0.336	0.336	0.000	0.000	0.000	0.000
44	B	114	VAL	0	0.057	0.011	30.673	0.255	0.255	0.000	0.000	0.000	0.000
45	B	115	LEU	0	0.031	0.016	28.093	0.192	0.192	0.000	0.000	0.000	0.000
46	B	116	ARG	1	0.920	0.962	31.923	8.774	8.774	0.000	0.000	0.000	0.000
47	B	117	MET	0	-0.006	-0.005	34.815	0.206	0.206	0.000	0.000	0.000	0.000
48	B	118	ALA	0	0.053	0.035	34.221	0.210	0.210	0.000	0.000	0.000	0.000
49	B	119	VAL	0	-0.007	-0.002	34.400	0.182	0.182	0.000	0.000	0.000	0.000
50	B	120	GLN	0	-0.045	-0.040	37.022	0.269	0.269	0.000	0.000	0.000	0.000
51	B	121	HIS	0	0.086	0.054	39.668	0.190	0.190	0.000	0.000	0.000	0.000
52	B	122	MET	0	0.041	0.028	38.129	0.166	0.166	0.000	0.000	0.000	0.000
53	B	123	LYS	1	0.889	0.950	39.691	7.254	7.254	0.000	0.000	0.000	0.000
54	B	124	THR	0	-0.020	-0.013	42.814	0.150	0.150	0.000	0.000	0.000	0.000
55	B	125	LEU	0	0.019	0.007	42.035	0.116	0.116	0.000	0.000	0.000	0.000
56	B	126	ARG	1	0.909	0.953	41.740	6.736	6.736	0.000	0.000	0.000	0.000
57	B	127	GLY	0	-0.035	0.021	44.067	-0.023	-0.023	0.000	0.000	0.000	0.000
58	B	128	ALA	0	0.004	-0.017	44.200	0.110	0.110	0.000	0.000	0.000	0.000
59	B	129	THR	0	0.002	-0.035	41.946	-0.073	-0.073	0.000	0.000	0.000	0.000
60	B	130	ASN	0	-0.034	-0.004	44.472	-0.061	-0.061	0.000	0.000	0.000	0.000
61	B	131	PRO	0	0.045	0.035	47.426	0.051	0.051	0.000	0.000	0.000	0.000
62	B	132	TYR	0	0.066	0.013	47.991	0.083	0.083	0.000	0.000	0.000	0.000
63	B	133	THR	0	-0.072	-0.029	53.087	0.110	0.110	0.000	0.000	0.000	0.000
64	B	134	GLU	-1	-0.942	-0.961	56.190	-5.164	-5.164	0.000	0.000	0.000	0.000
65	B	135	ALA	0	-0.002	-0.003	57.201	0.061	0.061	0.000	0.000	0.000	0.000
66	B	136	ASN	0	0.029	0.013	54.505	0.085	0.085	0.000	0.000	0.000	0.000
67	B	137	TYR	0	-0.054	-0.035	53.819	0.089	0.089	0.000	0.000	0.000	0.000
68	B	138	LYS	1	0.864	0.938	51.719	5.718	5.718	0.000	0.000	0.000	0.000
69	B	139	PRO	0	0.043	0.032	56.264	-0.019	-0.019	0.000	0.000	0.000	0.000
70	B	140	THR	0	-0.034	-0.026	52.639	-0.062	-0.062	0.000	0.000	0.000	0.000
71	B	141	PHE	0	-0.003	-0.012	51.555	-0.097	-0.097	0.000	0.000	0.000	0.000
72	B	142	LEU	0	-0.018	0.021	51.416	-0.030	-0.030	0.000	0.000	0.000	0.000
73	B	143	SER	0	0.022	0.024	47.724	0.022	0.022	0.000	0.000	0.000	0.000
74	B	144	ASP	-1	-0.876	-0.962	48.915	-5.848	-5.848	0.000	0.000	0.000	0.000
75	B	145	ASP	-1	-0.928	-0.972	48.099	-5.890	-5.890	0.000	0.000	0.000	0.000
76	B	146	GLU	-1	-0.841	-0.928	50.169	-5.701	-5.701	0.000	0.000	0.000	0.000
77	B	147	LEU	0	0.000	0.005	52.388	0.128	0.128	0.000	0.000	0.000	0.000
78	B	148	LYS	1	0.947	0.976	51.724	5.793	5.793	0.000	0.000	0.000	0.000
79	B	149	HIS	0	-0.032	-0.028	50.831	0.170	0.170	0.000	0.000	0.000	0.000
80	B	150	LEU	0	-0.035	-0.008	55.482	0.100	0.100	0.000	0.000	0.000	0.000
81	B	151	ILE	0	-0.022	-0.011	57.627	0.102	0.102	0.000	0.000	0.000	0.000
82	B	152	LEU	0	-0.024	-0.026	55.881	0.074	0.074	0.000	0.000	0.000	0.000
83	B	153	ARG	1	0.930	0.973	58.133	5.051	5.051	0.000	0.000	0.000	0.000
84	B	154	ALA	0	-0.023	0.000	60.901	0.068	0.068	0.000	0.000	0.000	0.000
85	B	155	ALA	0	-0.064	-0.014	62.334	0.072	0.072	0.000	0.000	0.000	0.000
86	B	156	ASP	-1	-0.845	-0.940	64.260	-4.307	-4.307	0.000	0.000	0.000	0.000
87	B	157	GLY	0	-0.045	-0.004	67.354	-0.004	-0.004	0.000	0.000	0.000	0.000
88	B	158	PHE	0	-0.015	-0.004	65.674	-0.060	-0.060	0.000	0.000	0.000	0.000
89	B	159	LEU	0	0.013	0.016	61.239	0.048	0.048	0.000	0.000	0.000	0.000
90	B	160	PHE	0	-0.004	-0.016	64.677	-0.017	-0.017	0.000	0.000	0.000	0.000
91	B	161	VAL	0	0.009	0.002	61.856	0.010	0.010	0.000	0.000	0.000	0.000
92	B	162	VAL	0	0.010	0.017	65.203	-0.012	-0.012	0.000	0.000	0.000	0.000
93	B	163	GLY	0	-0.002	-0.009	67.291	-0.009	-0.009	0.000	0.000	0.000	0.000
94	B	164	CYS	0	-0.069	-0.030	68.012	0.054	0.054	0.000	0.000	0.000	0.000
95	B	165	ASP	-1	-0.887	-0.929	68.809	-4.402	-4.402	0.000	0.000	0.000	0.000
96	B	166	ARG	1	0.930	0.943	70.730	4.370	4.370	0.000	0.000	0.000	0.000
97	B	167	GLY	0	0.051	0.030	71.677	0.037	0.037	0.000	0.000	0.000	0.000
98	B	168	LYS	1	0.896	0.968	64.420	4.702	4.702	0.000	0.000	0.000	0.000
99	B	169	ILE	0	0.030	0.015	65.884	-0.035	-0.035	0.000	0.000	0.000	0.000
100	B	170	LEU	0	-0.036	-0.024	62.472	-0.041	-0.041	0.000	0.000	0.000	0.000
101	B	171	PHE	0	0.020	-0.006	58.254	-0.082	-0.082	0.000	0.000	0.000	0.000
102	B	172	VAL	0	0.021	0.010	62.188	0.088	0.088	0.000	0.000	0.000	0.000
103	B	173	SER	0	0.021	0.026	61.219	-0.055	-0.055	0.000	0.000	0.000	0.000
104	B	174	GLU	-1	-0.852	-0.938	58.444	-5.057	-5.057	0.000	0.000	0.000	0.000
105	B	175	SER	0	-0.030	-0.029	62.458	0.048	0.048	0.000	0.000	0.000	0.000
106	B	176	VAL	0	-0.006	-0.008	64.739	0.076	0.076	0.000	0.000	0.000	0.000
107	B	177	PHE	0	0.023	0.013	66.326	0.078	0.078	0.000	0.000	0.000	0.000
108	B	178	LYS	1	0.927	0.963	67.617	4.478	4.478	0.000	0.000	0.000	0.000
109	B	179	ILE	0	-0.073	-0.024	69.276	0.066	0.066	0.000	0.000	0.000	0.000
110	B	180	LEU	0	0.019	0.005	71.303	0.066	0.066	0.000	0.000	0.000	0.000
111	B	181	ASN	0	-0.042	-0.009	71.124	0.069	0.069	0.000	0.000	0.000	0.000
112	B	182	TYR	0	0.025	0.011	69.854	0.033	0.033	0.000	0.000	0.000	0.000
113	B	183	SER	0	-0.013	-0.023	64.723	-0.062	-0.062	0.000	0.000	0.000	0.000
114	B	184	GLN	0	0.016	-0.018	59.143	0.009	0.009	0.000	0.000	0.000	0.000
115	B	185	ASN	0	0.010	0.003	60.671	-0.015	-0.015	0.000	0.000	0.000	0.000
116	B	186	ASP	-1	-0.840	-0.885	63.910	-4.471	-4.471	0.000	0.000	0.000	0.000
117	B	187	LEU	0	-0.023	-0.013	66.783	0.048	0.048	0.000	0.000	0.000	0.000
118	B	188	ILE	0	-0.023	-0.012	61.031	0.025	0.025	0.000	0.000	0.000	0.000
119	B	189	GLY	0	-0.035	-0.014	64.942	-0.021	-0.021	0.000	0.000	0.000	0.000
120	B	190	GLN	0	0.026	0.020	66.202	0.096	0.096	0.000	0.000	0.000	0.000
121	B	191	SER	0	0.023	0.008	69.707	-0.037	-0.037	0.000	0.000	0.000	0.000
122	B	192	LEU	0	0.071	0.015	71.693	0.032	0.032	0.000	0.000	0.000	0.000
123	B	193	PHE	0	-0.040	-0.037	73.110	0.047	0.047	0.000	0.000	0.000	0.000
124	B	194	ASP	-1	-0.857	-0.908	75.078	-4.005	-4.005	0.000	0.000	0.000	0.000
125	B	195	TYR	0	-0.041	-0.036	72.352	0.028	0.028	0.000	0.000	0.000	0.000
126	B	196	LEU	0	0.001	0.007	76.240	0.004	0.004	0.000	0.000	0.000	0.000
127	B	197	HIS	0	0.039	0.024	78.926	0.022	0.022	0.000	0.000	0.000	0.000
128	B	198	PRO	0	0.069	0.021	82.581	-0.010	-0.010	0.000	0.000	0.000	0.000
129	B	199	LYS	1	0.900	0.941	84.377	3.449	3.449	0.000	0.000	0.000	0.000
130	B	200	ASP	-1	-0.724	-0.864	81.364	-3.708	-3.708	0.000	0.000	0.000	0.000
131	B	201	ILE	0	-0.020	0.002	79.771	-0.037	-0.037	0.000	0.000	0.000	0.000
132	B	202	ALA	0	0.017	0.005	80.450	-0.037	-0.037	0.000	0.000	0.000	0.000
133	B	203	LYS	1	1.009	1.003	81.905	3.596	3.596	0.000	0.000	0.000	0.000
134	B	204	VAL	0	0.037	0.013	75.919	-0.029	-0.029	0.000	0.000	0.000	0.000
135	B	205	LYS	1	0.913	0.961	77.137	3.887	3.887	0.000	0.000	0.000	0.000
136	B	206	GLU	-1	-0.925	-0.961	77.810	-3.744	-3.744	0.000	0.000	0.000	0.000
137	B	207	GLN	0	-0.046	-0.023	75.791	-0.063	-0.063	0.000	0.000	0.000	0.000
138	B	208	LEU	0	-0.024	-0.014	71.773	-0.055	-0.055	0.000	0.000	0.000	0.000
139	B	209	SER	0	0.000	0.016	73.615	-0.039	-0.039	0.000	0.000	0.000	0.000
140	B	210	SER	0	-0.012	-0.025	71.644	-0.028	-0.028	0.000	0.000	0.000	0.000
141	B	211	SER	0	0.009	0.021	71.271	0.034	0.034	0.000	0.000	0.000	0.000
142	B	238	ARG	1	1.013	1.007	59.372	4.954	4.954	0.000	0.000	0.000	0.000
143	B	239	LEU	0	-0.036	-0.017	62.548	0.003	0.003	0.000	0.000	0.000	0.000
144	B	240	CYS	0	0.031	0.025	65.393	0.046	0.046	0.000	0.000	0.000	0.000
145	B	241	SER	0	0.061	0.010	68.567	0.003	0.003	0.000	0.000	0.000	0.000
146	B	242	GLY	0	0.058	0.031	72.060	0.039	0.039	0.000	0.000	0.000	0.000
147	B	243	ALA	0	0.001	0.003	68.801	0.026	0.026	0.000	0.000	0.000	0.000
148	B	244	ARG	1	0.937	0.986	70.768	4.201	4.201	0.000	0.000	0.000	0.000
149	B	245	ARG	1	0.847	0.927	71.855	4.208	4.208	0.000	0.000	0.000	0.000
150	B	246	SER	0	-0.046	-0.038	73.052	-0.031	-0.031	0.000	0.000	0.000	0.000
151	B	247	PHE	0	0.028	0.020	74.078	0.043	0.043	0.000	0.000	0.000	0.000
152	B	248	PHE	0	0.032	0.012	77.086	-0.046	-0.046	0.000	0.000	0.000	0.000
153	B	249	CYS	0	-0.055	-0.015	77.139	0.011	0.011	0.000	0.000	0.000	0.000
154	B	250	ARG	1	0.827	0.910	79.261	3.626	3.626	0.000	0.000	0.000	0.000
155	B	251	MET	0	0.029	0.016	72.924	-0.014	-0.014	0.000	0.000	0.000	0.000
156	B	252	LYS	1	0.889	0.945	76.978	3.930	3.930	0.000	0.000	0.000	0.000
157	B	253	CYS	0	-0.038	-0.021	75.840	-0.058	-0.058	0.000	0.000	0.000	0.000
158	B	254	ASN	0	-0.005	0.009	72.702	0.091	0.091	0.000	0.000	0.000	0.000
159	B	255	ARG	1	0.982	0.994	75.879	3.945	3.945	0.000	0.000	0.000	0.000
160	B	256	PRO	0	-0.036	-0.017	78.172	0.014	0.014	0.000	0.000	0.000	0.000
161	B	276	ARG	1	1.010	0.981	86.237	3.477	3.477	0.000	0.000	0.000	0.000
162	B	277	LYS	1	0.947	0.974	82.090	3.683	3.683	0.000	0.000	0.000	0.000
163	B	278	SER	0	0.058	0.037	81.008	-0.022	-0.022	0.000	0.000	0.000	0.000
164	B	279	PHE	0	-0.010	0.002	80.309	-0.024	-0.024	0.000	0.000	0.000	0.000
165	B	280	CYS	0	-0.006	0.011	77.030	0.018	0.018	0.000	0.000	0.000	0.000
166	B	281	THR	0	0.005	-0.008	79.093	-0.017	-0.017	0.000	0.000	0.000	0.000
167	B	282	ILE	0	0.007	0.015	73.648	-0.023	-0.023	0.000	0.000	0.000	0.000
168	B	283	HIS	0	-0.041	-0.022	75.040	0.003	0.003	0.000	0.000	0.000	0.000
169	B	284	SER	0	0.016	0.006	72.199	-0.076	-0.076	0.000	0.000	0.000	0.000
170	B	285	THR	0	-0.034	-0.018	70.133	0.067	0.067	0.000	0.000	0.000	0.000
171	B	286	GLY	0	0.039	0.005	68.333	-0.066	-0.066	0.000	0.000	0.000	0.000
172	B	287	TYR	0	-0.042	-0.020	66.412	0.052	0.052	0.000	0.000	0.000	0.000
173	B	288	LEU	0	-0.003	0.017	67.269	-0.053	-0.053	0.000	0.000	0.000	0.000
174	B	289	LYS	1	0.897	0.936	59.657	4.972	4.972	0.000	0.000	0.000	0.000
175	B	290	SER	0	0.059	0.042	60.529	-0.013	-0.013	0.000	0.000	0.000	0.000
176	B	310	ASN	0	-0.022	-0.035	59.817	0.039	0.039	0.000	0.000	0.000	0.000
177	B	311	LEU	0	0.027	0.037	61.563	0.065	0.065	0.000	0.000	0.000	0.000
178	B	312	SER	0	-0.012	-0.001	63.811	-0.047	-0.047	0.000	0.000	0.000	0.000
179	B	313	CYS	0	-0.017	-0.027	64.220	0.010	0.010	0.000	0.000	0.000	0.000
180	B	314	LEU	0	0.057	0.036	66.913	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	315	VAL	0	-0.024	-0.004	62.620	-0.035	-0.035	0.000	0.000	0.000	0.000
182	B	316	ALA	0	0.004	-0.013	65.709	0.034	0.034	0.000	0.000	0.000	0.000
183	B	317	ILE	0	0.022	0.015	64.345	-0.059	-0.059	0.000	0.000	0.000	0.000
184	B	318	GLY	0	0.006	0.006	68.079	0.071	0.071	0.000	0.000	0.000	0.000
185	B	319	ARG	1	0.911	0.945	70.239	4.212	4.212	0.000	0.000	0.000	0.000
186	B	320	LEU	0	0.048	0.018	72.541	0.051	0.051	0.000	0.000	0.000	0.000
187	B	321	HIS	0	-0.029	-0.016	74.801	-0.012	-0.012	0.000	0.000	0.000	0.000
188	B	322	SER	0	-0.003	-0.005	77.452	0.036	0.036	0.000	0.000	0.000	0.000
189	B	323	HIS	0	0.020	0.016	79.753	-0.035	-0.035	0.000	0.000	0.000	0.000
190	B	324	MET	0	0.010	-0.004	83.303	0.025	0.025	0.000	0.000	0.000	0.000
191	B	325	VAL	0	0.026	0.015	83.325	-0.043	-0.043	0.000	0.000	0.000	0.000
192	B	326	PRO	0	-0.021	-0.005	80.818	0.038	0.038	0.000	0.000	0.000	0.000
193	B	327	GLN	0	-0.019	-0.005	80.712	-0.015	-0.015	0.000	0.000	0.000	0.000
194	B	328	PRO	0	-0.011	-0.014	83.283	-0.005	-0.005	0.000	0.000	0.000	0.000
195	B	329	ALA	0	-0.005	-0.006	85.488	-0.004	-0.004	0.000	0.000	0.000	0.000
196	B	330	ASN	0	0.034	0.015	83.556	0.047	0.047	0.000	0.000	0.000	0.000
197	B	331	GLY	0	0.008	0.002	87.093	0.003	0.003	0.000	0.000	0.000	0.000
198	B	332	GLU	-1	-0.911	-0.952	85.899	-3.469	-3.469	0.000	0.000	0.000	0.000
199	B	333	ILE	0	-0.038	-0.010	81.569	-0.019	-0.019	0.000	0.000	0.000	0.000
200	B	334	ARG	1	0.978	0.992	85.628	3.466	3.466	0.000	0.000	0.000	0.000
201	B	335	VAL	0	0.015	0.006	82.513	-0.046	-0.046	0.000	0.000	0.000	0.000
202	B	336	LYS	1	0.905	0.956	81.340	3.796	3.796	0.000	0.000	0.000	0.000
203	B	337	SER	0	0.067	0.034	84.427	-0.022	-0.022	0.000	0.000	0.000	0.000
204	B	338	MET	0	-0.024	-0.014	82.350	-0.021	-0.021	0.000	0.000	0.000	0.000
205	B	339	GLU	-1	-0.930	-0.969	85.843	-3.459	-3.459	0.000	0.000	0.000	0.000
206	B	340	TYR	0	-0.052	-0.035	86.258	-0.049	-0.049	0.000	0.000	0.000	0.000
207	B	341	VAL	0	-0.001	0.006	88.152	0.038	0.038	0.000	0.000	0.000	0.000
208	B	342	SER	0	-0.048	-0.043	89.878	-0.035	-0.035	0.000	0.000	0.000	0.000
209	B	343	ARG	1	0.908	0.962	89.435	3.431	3.431	0.000	0.000	0.000	0.000
210	B	344	HIS	0	0.007	0.029	94.926	-0.036	-0.036	0.000	0.000	0.000	0.000
211	B	345	ALA	0	0.069	0.031	98.261	0.004	0.004	0.000	0.000	0.000	0.000
212	B	346	ILE	0	0.063	0.015	100.881	0.002	0.002	0.000	0.000	0.000	0.000
213	B	347	ASP	-1	-0.844	-0.918	103.760	-3.005	-3.005	0.000	0.000	0.000	0.000
214	B	348	GLY	0	0.045	0.011	102.044	0.010	0.010	0.000	0.000	0.000	0.000
215	B	349	LYS	1	0.919	0.965	99.702	3.015	3.015	0.000	0.000	0.000	0.000
216	B	350	PHE	0	-0.003	0.011	94.164	-0.017	-0.017	0.000	0.000	0.000	0.000
217	B	351	VAL	0	0.015	0.004	95.193	-0.004	-0.004	0.000	0.000	0.000	0.000
218	B	352	PHE	0	-0.053	-0.045	86.756	-0.041	-0.041	0.000	0.000	0.000	0.000
219	B	353	VAL	0	0.044	0.028	88.286	0.029	0.029	0.000	0.000	0.000	0.000
220	B	354	ASP	-1	-0.777	-0.873	85.164	-3.649	-3.649	0.000	0.000	0.000	0.000
221	B	355	GLN	0	0.032	-0.011	78.181	-0.005	-0.005	0.000	0.000	0.000	0.000
222	B	356	ARG	1	0.871	0.941	82.221	3.621	3.621	0.000	0.000	0.000	0.000
223	B	357	ALA	0	0.043	0.022	83.960	0.008	0.008	0.000	0.000	0.000	0.000
224	B	358	THR	0	-0.038	-0.031	83.082	0.013	0.013	0.000	0.000	0.000	0.000
225	B	359	ALA	0	-0.092	-0.038	81.822	-0.005	-0.005	0.000	0.000	0.000	0.000
226	B	360	ILE	0	-0.018	-0.003	83.448	0.001	0.001	0.000	0.000	0.000	0.000
227	B	361	LEU	0	0.019	0.012	86.679	0.020	0.020	0.000	0.000	0.000	0.000
228	B	362	ALA	0	-0.008	-0.002	85.805	0.027	0.027	0.000	0.000	0.000	0.000
229	B	363	TYR	0	-0.034	-0.035	86.815	-0.019	-0.019	0.000	0.000	0.000	0.000
230	B	364	LEU	0	-0.032	-0.015	83.172	-0.040	-0.040	0.000	0.000	0.000	0.000
231	B	365	PRO	0	0.046	0.018	85.125	0.042	0.042	0.000	0.000	0.000	0.000
232	B	366	GLN	0	-0.052	-0.037	85.287	0.031	0.031	0.000	0.000	0.000	0.000
233	B	367	GLU	-1	-0.887	-0.937	88.796	-3.471	-3.471	0.000	0.000	0.000	0.000
234	B	368	LEU	0	0.038	0.044	90.613	0.027	0.027	0.000	0.000	0.000	0.000
235	B	369	LEU	0	-0.059	-0.002	89.791	0.037	0.037	0.000	0.000	0.000	0.000
236	B	370	GLY	0	-0.006	0.003	93.877	0.001	0.001	0.000	0.000	0.000	0.000
237	B	371	THR	0	-0.012	0.000	96.384	0.039	0.039	0.000	0.000	0.000	0.000
238	B	372	SER	0	0.028	0.002	98.706	-0.014	-0.014	0.000	0.000	0.000	0.000
239	B	373	CYS	0	0.005	0.012	99.155	-0.008	-0.008	0.000	0.000	0.000	0.000
240	B	374	TYR	0	-0.034	-0.077	100.163	-0.003	-0.003	0.000	0.000	0.000	0.000
241	B	375	GLU	-1	-0.924	-0.956	100.230	-3.099	-3.099	0.000	0.000	0.000	0.000
242	B	376	TYR	0	-0.070	-0.053	95.692	-0.020	-0.020	0.000	0.000	0.000	0.000
243	B	377	PHE	0	-0.010	0.000	98.932	-0.017	-0.017	0.000	0.000	0.000	0.000
244	B	378	HIS	0	0.041	0.032	101.530	0.017	0.017	0.000	0.000	0.000	0.000
245	B	379	GLN	0	0.024	0.001	103.011	0.001	0.001	0.000	0.000	0.000	0.000
246	B	380	ASP	-1	-0.903	-0.956	106.076	-2.891	-2.891	0.000	0.000	0.000	0.000
247	B	381	ASP	-1	-0.870	-0.943	102.977	-3.021	-3.021	0.000	0.000	0.000	0.000
248	B	382	ILE	0	-0.035	-0.015	105.690	0.000	0.000	0.000	0.000	0.000	0.000
249	B	383	GLY	0	0.011	0.012	107.023	0.004	0.004	0.000	0.000	0.000	0.000
250	B	384	HIS	0	0.118	0.053	104.756	-0.027	-0.027	0.000	0.000	0.000	0.000
251	B	385	LEU	0	0.020	0.008	102.120	-0.002	-0.002	0.000	0.000	0.000	0.000
252	B	386	ALA	0	0.042	0.014	105.652	-0.007	-0.007	0.000	0.000	0.000	0.000
253	B	387	GLU	-1	-1.002	-0.995	108.052	-2.789	-2.789	0.000	0.000	0.000	0.000
254	B	388	CYS	0	-0.007	-0.005	104.731	-0.001	-0.001	0.000	0.000	0.000	0.000
255	B	389	HIS	0	-0.068	0.015	105.094	-0.010	-0.010	0.000	0.000	0.000	0.000
256	B	390	ARG	1	0.975	0.967	106.071	2.805	2.805	0.000	0.000	0.000	0.000
257	B	391	GLN	0	0.023	0.014	108.151	-0.012	-0.012	0.000	0.000	0.000	0.000
258	B	392	VAL	0	0.008	0.013	102.412	-0.002	-0.002	0.000	0.000	0.000	0.000
259	B	393	LEU	0	-0.043	-0.013	105.120	-0.020	-0.020	0.000	0.000	0.000	0.000
260	B	394	GLN	0	-0.031	-0.003	107.247	-0.006	-0.006	0.000	0.000	0.000	0.000
261	B	395	THR	0	0.004	0.015	105.810	0.011	0.011	0.000	0.000	0.000	0.000
262	B	396	ARG	1	0.892	0.937	103.116	2.967	2.967	0.000	0.000	0.000	0.000
263	B	397	GLU	-1	-0.955	-0.974	102.393	-3.063	-3.063	0.000	0.000	0.000	0.000
264	B	398	LYS	1	0.851	0.920	97.152	3.172	3.172	0.000	0.000	0.000	0.000
265	B	399	ILE	0	0.066	0.042	101.037	0.017	0.017	0.000	0.000	0.000	0.000
266	B	400	THR	0	-0.091	-0.047	99.098	-0.049	-0.049	0.000	0.000	0.000	0.000
267	B	401	THR	0	0.015	0.006	100.475	0.016	0.016	0.000	0.000	0.000	0.000
268	B	402	ASN	0	-0.022	-0.032	101.251	-0.030	-0.030	0.000	0.000	0.000	0.000
269	B	403	CYS	0	-0.068	-0.031	98.734	-0.026	-0.026	0.000	0.000	0.000	0.000
270	B	404	TYR	0	0.000	-0.003	97.329	0.025	0.025	0.000	0.000	0.000	0.000
271	B	405	LYS	1	0.941	0.972	98.276	3.048	3.048	0.000	0.000	0.000	0.000
272	B	406	PHE	0	0.023	0.012	94.267	0.024	0.024	0.000	0.000	0.000	0.000
273	B	407	LYS	1	0.962	0.991	95.950	3.126	3.126	0.000	0.000	0.000	0.000
274	B	408	ILE	0	-0.010	0.006	89.924	-0.016	-0.016	0.000	0.000	0.000	0.000
275	B	409	LYS	1	0.911	0.962	88.088	3.494	3.494	0.000	0.000	0.000	0.000
276	B	410	ASP	-1	-0.928	-0.913	90.020	-3.395	-3.395	0.000	0.000	0.000	0.000
277	B	411	GLY	0	-0.019	-0.022	92.009	0.022	0.022	0.000	0.000	0.000	0.000
278	B	412	SER	0	-0.053	-0.055	92.538	0.037	0.037	0.000	0.000	0.000	0.000
279	B	413	PHE	0	0.021	-0.011	95.160	0.000	0.000	0.000	0.000	0.000	0.000
280	B	414	ILE	0	0.008	0.015	90.973	-0.016	-0.016	0.000	0.000	0.000	0.000
281	B	415	THR	0	0.005	-0.008	94.054	0.048	0.048	0.000	0.000	0.000	0.000
282	B	416	LEU	0	-0.047	-0.006	92.190	-0.046	-0.046	0.000	0.000	0.000	0.000
283	B	417	ARG	1	0.997	1.000	95.059	3.170	3.170	0.000	0.000	0.000	0.000
284	B	418	SER	0	0.002	0.002	95.308	-0.040	-0.040	0.000	0.000	0.000	0.000
285	B	419	ARG	1	0.934	0.979	95.316	3.259	3.259	0.000	0.000	0.000	0.000
286	B	420	TRP	0	0.016	0.004	96.623	-0.022	-0.022	0.000	0.000	0.000	0.000
287	B	421	PHE	0	0.032	-0.010	94.705	0.013	0.013	0.000	0.000	0.000	0.000
288	B	422	SER	0	0.043	0.040	99.567	-0.023	-0.023	0.000	0.000	0.000	0.000
289	B	423	PHE	0	-0.052	-0.022	96.207	0.008	0.008	0.000	0.000	0.000	0.000
290	B	424	MET	0	0.016	0.006	99.576	0.021	0.021	0.000	0.000	0.000	0.000
291	B	425	ASN	0	0.030	0.027	98.062	-0.022	-0.022	0.000	0.000	0.000	0.000
292	B	426	PRO	0	-0.009	-0.008	98.309	0.034	0.034	0.000	0.000	0.000	0.000
293	B	427	TRP	0	-0.028	-0.021	96.010	0.030	0.030	0.000	0.000	0.000	0.000
294	B	428	THR	0	0.019	0.006	100.845	0.021	0.021	0.000	0.000	0.000	0.000
295	B	429	LYS	1	0.896	0.945	103.349	3.000	3.000	0.000	0.000	0.000	0.000
296	B	430	GLU	-1	-0.892	-0.930	103.633	-2.989	-2.989	0.000	0.000	0.000	0.000
297	B	431	VAL	0	-0.076	-0.053	102.315	-0.032	-0.032	0.000	0.000	0.000	0.000
298	B	432	GLU	-1	-0.879	-0.924	96.611	-3.210	-3.210	0.000	0.000	0.000	0.000
299	B	433	TYR	0	0.006	-0.025	93.777	-0.029	-0.029	0.000	0.000	0.000	0.000
300	B	434	ILE	0	-0.003	0.009	99.309	0.002	0.002	0.000	0.000	0.000	0.000
301	B	435	VAL	0	-0.039	-0.024	93.605	-0.037	-0.037	0.000	0.000	0.000	0.000
302	B	436	SER	0	0.008	-0.021	94.989	0.033	0.033	0.000	0.000	0.000	0.000
303	B	437	THR	0	-0.021	-0.007	90.575	-0.052	-0.052	0.000	0.000	0.000	0.000
304	B	438	ASN	0	0.019	0.045	91.953	0.074	0.074	0.000	0.000	0.000	0.000
305	B	439	THR	0	0.018	0.003	90.141	-0.053	-0.053	0.000	0.000	0.000	0.000
306	B	440	VAL	0	-0.010	-0.015	88.394	0.037	0.037	0.000	0.000	0.000	0.000
307	B	441	VAL	0	-0.025	-0.024	90.827	-0.017	-0.017	0.000	0.000	0.000	0.000
308	B	442	LEU	0	-0.015	0.004	88.507	0.013	0.013	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:71:LYS)