FMO DATABASE

FMODB ID: 1N87Z

Calculation Name: 3B8M-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B8M

Chain ID: C

ChEMBL ID:

UniProt ID: Q8XBV8

Base Structure: X-ray

Registration Date: 2023-09-23

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	260
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2868627.058205
FMO2-HF: Nuclear repulsion	2765916.970082
FMO2-HF: Total energy	-102710.088123
FMO2-MP2: Total energy	-103015.297006

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(C:64:LYS)

Summations of interaction energy for fragment #1(C:64: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.
-62.253	-55.323	1.521	-3.859	-4.591	-0.023

Interaction energy analysis for fragmet #1(C:64:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.891 / q_NPA : 0.937

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	C	66	THR	0	-0.010	-0.052	3.836	0.168	2.093	-0.024	-0.977	-0.924	0.000
4	C	67	SER	0	-0.039	-0.010	6.387	1.315	1.315	0.000	0.000	0.000	0.000
5	C	68	ALA	0	0.033	0.002	9.630	0.316	0.316	0.000	0.000	0.000	0.000
6	C	69	ALA	0	0.015	0.000	12.664	0.288	0.288	0.000	0.000	0.000	0.000
7	C	70	VAL	0	0.007	0.024	16.297	0.008	0.008	0.000	0.000	0.000	0.000
8	C	71	VAL	0	-0.014	0.008	19.415	0.375	0.375	0.000	0.000	0.000	0.000
9	C	72	THR	0	0.027	0.007	22.185	-0.053	-0.053	0.000	0.000	0.000	0.000
10	C	73	PRO	0	-0.005	-0.007	25.787	-0.022	-0.022	0.000	0.000	0.000	0.000
11	C	74	PRO	0	-0.007	0.017	28.748	0.029	0.029	0.000	0.000	0.000	0.000
12	C	75	GLU	-1	-0.882	-0.950	30.435	-8.510	-8.510	0.000	0.000	0.000	0.000
13	C	76	PRO	0	-0.022	-0.024	33.404	0.011	0.011	0.000	0.000	0.000	0.000
14	C	77	VAL	0	0.039	0.021	34.290	0.066	0.066	0.000	0.000	0.000	0.000
15	C	78	GLN	0	-0.006	-0.016	28.952	0.105	0.105	0.000	0.000	0.000	0.000
16	C	79	TRP	0	0.012	-0.007	31.777	-0.154	-0.154	0.000	0.000	0.000	0.000
17	C	80	GLN	0	0.018	0.030	36.666	0.107	0.107	0.000	0.000	0.000	0.000
18	C	81	GLU	-1	-0.913	-0.975	37.116	-7.610	-7.610	0.000	0.000	0.000	0.000
19	C	82	LEU	0	0.040	0.012	35.427	0.164	0.164	0.000	0.000	0.000	0.000
20	C	83	GLU	-1	-0.885	-0.944	39.377	-6.760	-6.760	0.000	0.000	0.000	0.000
21	C	84	LYS	1	0.907	0.942	42.123	6.906	6.906	0.000	0.000	0.000	0.000
22	C	85	THR	0	-0.069	-0.026	41.658	0.211	0.211	0.000	0.000	0.000	0.000
23	C	86	PHE	0	0.053	0.014	38.995	0.119	0.119	0.000	0.000	0.000	0.000
24	C	87	THR	0	-0.017	0.004	44.917	0.160	0.160	0.000	0.000	0.000	0.000
25	C	88	LYS	1	0.927	0.958	45.255	6.516	6.516	0.000	0.000	0.000	0.000
26	C	89	LEU	0	0.014	0.007	45.147	0.101	0.101	0.000	0.000	0.000	0.000
27	C	90	ARG	1	0.987	1.009	46.050	6.201	6.201	0.000	0.000	0.000	0.000
28	C	91	VAL	0	-0.031	-0.007	50.545	0.105	0.105	0.000	0.000	0.000	0.000
29	C	92	LEU	0	-0.095	-0.036	51.823	0.109	0.109	0.000	0.000	0.000	0.000
30	C	93	ASP	-1	-0.861	-0.944	53.854	-5.343	-5.343	0.000	0.000	0.000	0.000
31	C	94	LEU	0	-0.014	-0.011	47.478	-0.014	-0.014	0.000	0.000	0.000	0.000
32	C	95	ASP	-1	-0.973	-0.979	47.639	-6.130	-6.130	0.000	0.000	0.000	0.000
33	C	96	ILE	0	-0.025	-0.019	42.658	-0.085	-0.085	0.000	0.000	0.000	0.000
34	C	97	LYS	1	0.956	0.980	39.950	6.997	6.997	0.000	0.000	0.000	0.000
35	C	98	ILE	0	0.019	0.007	34.933	-0.042	-0.042	0.000	0.000	0.000	0.000
36	C	99	ASP	-1	-0.840	-0.926	35.656	-7.683	-7.683	0.000	0.000	0.000	0.000
37	C	100	ARG	1	0.938	0.968	33.311	7.651	7.651	0.000	0.000	0.000	0.000
38	C	101	THR	0	0.006	0.006	31.226	-0.347	-0.347	0.000	0.000	0.000	0.000
39	C	102	GLU	-1	-0.956	-0.978	30.993	-7.859	-7.859	0.000	0.000	0.000	0.000
40	C	103	ALA	0	0.010	0.002	31.009	-0.188	-0.188	0.000	0.000	0.000	0.000
41	C	104	PHE	0	0.009	0.010	23.970	-0.273	-0.273	0.000	0.000	0.000	0.000
42	C	105	ASN	0	0.027	0.001	26.498	-0.574	-0.574	0.000	0.000	0.000	0.000
43	C	106	LEU	0	-0.040	-0.004	27.143	-0.218	-0.218	0.000	0.000	0.000	0.000
44	C	107	PHE	0	0.046	0.010	20.584	-0.221	-0.221	0.000	0.000	0.000	0.000
45	C	108	ILE	0	-0.003	0.006	21.506	-0.401	-0.401	0.000	0.000	0.000	0.000
46	C	109	LYS	1	0.928	0.961	22.340	8.905	8.905	0.000	0.000	0.000	0.000
47	C	110	LYS	1	0.849	0.920	23.635	9.486	9.486	0.000	0.000	0.000	0.000
48	C	111	PHE	0	0.082	0.035	15.003	-0.320	-0.320	0.000	0.000	0.000	0.000
49	C	112	GLN	0	-0.021	-0.007	18.814	-0.863	-0.863	0.000	0.000	0.000	0.000
50	C	113	SER	0	-0.053	-0.008	20.087	-0.081	-0.081	0.000	0.000	0.000	0.000
51	C	114	VAL	0	0.096	0.030	17.675	-0.239	-0.239	0.000	0.000	0.000	0.000
52	C	115	SER	0	0.012	-0.002	19.621	-0.225	-0.225	0.000	0.000	0.000	0.000
53	C	116	LEU	0	-0.020	-0.004	21.944	0.039	0.039	0.000	0.000	0.000	0.000
54	C	117	LEU	0	0.002	0.021	13.967	-0.236	-0.236	0.000	0.000	0.000	0.000
55	C	118	GLU	-1	-0.933	-0.976	17.957	-14.314	-14.314	0.000	0.000	0.000	0.000
56	C	119	GLU	-1	-0.964	-0.969	18.968	-11.106	-11.106	0.000	0.000	0.000	0.000
57	C	120	TYR	0	-0.002	0.013	15.534	0.067	0.067	0.000	0.000	0.000	0.000
58	C	121	LEU	0	-0.002	-0.015	13.551	-0.366	-0.366	0.000	0.000	0.000	0.000
59	C	122	ARG	1	0.902	0.943	17.100	13.426	13.426	0.000	0.000	0.000	0.000
60	C	123	SER	0	-0.048	-0.036	19.980	0.382	0.382	0.000	0.000	0.000	0.000
61	C	124	SER	0	0.006	0.023	16.954	0.350	0.350	0.000	0.000	0.000	0.000
62	C	125	PRO	0	0.064	0.011	19.014	-0.546	-0.546	0.000	0.000	0.000	0.000
63	C	126	TYR	0	0.025	0.011	12.133	-1.251	-1.251	0.000	0.000	0.000	0.000
64	C	127	VAL	0	-0.046	-0.036	13.381	-1.222	-1.222	0.000	0.000	0.000	0.000
65	C	128	MET	0	-0.050	-0.017	15.354	-0.552	-0.552	0.000	0.000	0.000	0.000
66	C	129	ASP	-1	-0.878	-0.934	17.717	-15.512	-15.512	0.000	0.000	0.000	0.000
67	C	130	GLN	0	-0.059	-0.025	10.988	-2.189	-2.189	0.000	0.000	0.000	0.000
68	C	131	LEU	0	0.008	0.009	13.772	-1.067	-1.067	0.000	0.000	0.000	0.000
69	C	132	LYS	1	0.838	0.900	8.257	31.875	31.875	0.000	0.000	0.000	0.000
70	C	133	GLU	-1	-0.839	-0.882	8.643	-35.915	-35.915	0.000	0.000	0.000	0.000
71	C	134	ALA	0	-0.011	-0.008	9.305	-2.336	-2.336	0.000	0.000	0.000	0.000
72	C	135	LYS	1	0.809	0.893	11.450	19.736	19.736	0.000	0.000	0.000	0.000
73	C	136	ILE	0	-0.015	0.003	13.327	0.603	0.603	0.000	0.000	0.000	0.000
74	C	137	ASP	-1	-0.810	-0.902	16.707	-17.145	-17.145	0.000	0.000	0.000	0.000
75	C	138	GLU	-1	-0.848	-0.919	19.159	-13.690	-13.690	0.000	0.000	0.000	0.000
76	C	139	LEU	0	-0.099	-0.062	22.541	0.225	0.225	0.000	0.000	0.000	0.000
77	C	140	ASP	-1	-0.893	-0.949	17.721	-16.299	-16.299	0.000	0.000	0.000	0.000
78	C	141	LEU	0	0.019	0.011	17.640	-0.996	-0.996	0.000	0.000	0.000	0.000
79	C	142	HIS	0	0.007	-0.003	17.780	-0.544	-0.544	0.000	0.000	0.000	0.000
80	C	143	ARG	1	0.956	0.977	16.220	16.812	16.812	0.000	0.000	0.000	0.000
81	C	144	ALA	0	0.015	0.017	13.941	-0.910	-0.910	0.000	0.000	0.000	0.000
82	C	145	ILE	0	0.005	0.001	13.212	-0.988	-0.988	0.000	0.000	0.000	0.000
83	C	146	VAL	0	0.055	0.032	14.466	-0.279	-0.279	0.000	0.000	0.000	0.000
84	C	147	ALA	0	0.018	0.027	11.020	-0.141	-0.141	0.000	0.000	0.000	0.000
85	C	148	LEU	0	-0.057	-0.028	9.081	-1.372	-1.372	0.000	0.000	0.000	0.000
86	C	149	SER	0	-0.041	-0.048	10.626	0.120	0.120	0.000	0.000	0.000	0.000
87	C	150	GLU	-1	-0.930	-0.961	11.133	-19.086	-19.086	0.000	0.000	0.000	0.000
88	C	151	LYS	1	0.846	0.922	4.333	34.664	34.754	-0.001	-0.004	-0.084	0.000
89	C	152	MET	0	-0.028	0.022	8.814	-0.418	-0.418	0.000	0.000	0.000	0.000
90	C	153	LYS	1	0.908	0.952	10.241	18.688	18.688	0.000	0.000	0.000	0.000
91	C	154	ALA	0	0.021	0.005	13.432	-0.022	-0.022	0.000	0.000	0.000	0.000
92	C	155	VAL	0	-0.019	-0.010	16.183	0.125	0.125	0.000	0.000	0.000	0.000
93	C	156	ASP	-1	-0.837	-0.915	18.397	-10.344	-10.344	0.000	0.000	0.000	0.000
94	C	157	ASP	-1	-0.766	-0.885	19.776	-12.553	-12.553	0.000	0.000	0.000	0.000
95	C	158	ASN	0	-0.074	-0.057	22.027	0.155	0.155	0.000	0.000	0.000	0.000
96	C	159	ALA	0	-0.048	-0.015	23.808	0.460	0.460	0.000	0.000	0.000	0.000
97	C	160	SER	0	-0.023	-0.002	21.090	0.021	0.021	0.000	0.000	0.000	0.000
98	C	161	LYS	1	0.960	0.981	23.136	10.084	10.084	0.000	0.000	0.000	0.000
99	C	162	LYS	1	0.913	0.965	25.965	8.359	8.359	0.000	0.000	0.000	0.000
100	C	163	LYS	1	0.859	0.930	28.461	9.476	9.476	0.000	0.000	0.000	0.000
101	C	164	ASP	-1	-0.914	-0.965	31.050	-7.639	-7.639	0.000	0.000	0.000	0.000
102	C	165	GLU	-1	-0.861	-0.938	32.612	-7.765	-7.765	0.000	0.000	0.000	0.000
103	C	166	PRO	0	-0.088	-0.034	31.459	-0.325	-0.325	0.000	0.000	0.000	0.000
104	C	167	SER	0	-0.030	-0.017	28.246	0.124	0.124	0.000	0.000	0.000	0.000
105	C	168	LEU	0	0.018	0.011	30.622	0.122	0.122	0.000	0.000	0.000	0.000
106	C	169	TYR	0	-0.024	-0.003	25.832	0.104	0.104	0.000	0.000	0.000	0.000
107	C	170	THR	0	0.012	0.002	26.225	-0.142	-0.142	0.000	0.000	0.000	0.000
108	C	171	SER	0	-0.044	-0.038	22.659	0.165	0.165	0.000	0.000	0.000	0.000
109	C	172	TRP	0	0.030	0.023	19.759	-0.031	-0.031	0.000	0.000	0.000	0.000
110	C	173	THR	0	0.021	0.014	14.811	-0.229	-0.229	0.000	0.000	0.000	0.000
111	C	174	LEU	0	-0.062	-0.028	15.297	-0.057	-0.057	0.000	0.000	0.000	0.000
112	C	175	SER	0	-0.027	-0.017	10.199	-0.580	-0.580	0.000	0.000	0.000	0.000
113	C	176	PHE	0	0.055	0.012	8.579	0.146	0.146	0.000	0.000	0.000	0.000
114	C	177	THR	0	0.026	0.056	2.664	-1.957	-1.346	0.317	-0.319	-0.609	0.001
115	C	178	ALA	0	-0.009	0.004	3.870	0.017	0.370	0.001	-0.102	-0.252	0.000
116	C	179	PRO	0	-0.013	-0.020	2.409	-11.803	-8.446	1.199	-2.460	-2.096	-0.022
117	C	180	THR	0	-0.004	0.022	3.330	-4.669	-4.075	0.029	0.003	-0.626	-0.002
118	C	181	SER	0	0.015	-0.013	5.671	1.145	1.145	0.000	0.000	0.000	0.000
119	C	182	GLU	-1	-0.862	-0.941	7.338	-19.258	-19.258	0.000	0.000	0.000	0.000
120	C	183	GLH	0	-0.009	-0.032	7.721	-0.438	-0.438	0.000	0.000	0.000	0.000
121	C	184	ALA	0	-0.042	-0.022	6.235	1.577	1.577	0.000	0.000	0.000	0.000
122	C	185	GLN	0	-0.024	-0.034	8.287	1.260	1.260	0.000	0.000	0.000	0.000
123	C	186	THR	0	0.025	0.007	11.648	1.623	1.623	0.000	0.000	0.000	0.000
124	C	187	VAL	0	-0.006	0.007	10.873	1.180	1.180	0.000	0.000	0.000	0.000
125	C	188	LEU	0	-0.035	-0.021	11.565	1.102	1.102	0.000	0.000	0.000	0.000
126	C	189	SER	0	-0.006	-0.015	13.291	1.044	1.044	0.000	0.000	0.000	0.000
127	C	190	GLY	0	0.028	0.033	15.989	0.754	0.754	0.000	0.000	0.000	0.000
128	C	191	TYR	0	0.004	-0.018	15.716	0.773	0.773	0.000	0.000	0.000	0.000
129	C	192	ILE	0	-0.008	0.001	16.661	0.771	0.771	0.000	0.000	0.000	0.000
130	C	193	ASP	-1	-0.912	-0.943	19.303	-11.912	-11.912	0.000	0.000	0.000	0.000
131	C	194	TYR	0	-0.017	-0.014	20.585	0.493	0.493	0.000	0.000	0.000	0.000
132	C	195	ILE	0	0.000	-0.002	20.371	0.615	0.615	0.000	0.000	0.000	0.000
133	C	196	SER	0	-0.029	-0.035	22.948	0.589	0.589	0.000	0.000	0.000	0.000
134	C	197	ALA	0	0.012	0.019	25.307	0.435	0.435	0.000	0.000	0.000	0.000
135	C	198	LEU	0	-0.004	0.005	24.545	0.447	0.447	0.000	0.000	0.000	0.000
136	C	199	VAL	0	-0.046	-0.023	26.416	0.357	0.357	0.000	0.000	0.000	0.000
137	C	200	VAL	0	-0.008	-0.001	29.037	0.344	0.344	0.000	0.000	0.000	0.000
138	C	201	LYS	1	0.979	0.991	30.786	8.971	8.971	0.000	0.000	0.000	0.000
139	C	202	GLU	-1	-0.831	-0.926	31.393	-8.609	-8.609	0.000	0.000	0.000	0.000
140	C	203	SER	0	-0.049	-0.019	32.542	0.303	0.303	0.000	0.000	0.000	0.000
141	C	204	ILE	0	-0.027	-0.022	34.876	0.277	0.277	0.000	0.000	0.000	0.000
142	C	205	GLU	-1	-0.941	-0.972	36.485	-7.595	-7.595	0.000	0.000	0.000	0.000
143	C	206	ASN	0	0.021	0.013	36.208	0.282	0.282	0.000	0.000	0.000	0.000
144	C	207	VAL	0	-0.072	-0.035	39.308	0.212	0.212	0.000	0.000	0.000	0.000
145	C	208	ARG	1	0.890	0.932	38.648	7.455	7.455	0.000	0.000	0.000	0.000
146	C	209	ASN	0	0.070	0.044	40.217	0.237	0.237	0.000	0.000	0.000	0.000
147	C	210	LYS	1	0.923	0.963	40.889	7.042	7.042	0.000	0.000	0.000	0.000
148	C	211	LEU	0	-0.015	0.000	45.481	0.136	0.136	0.000	0.000	0.000	0.000
149	C	212	GLU	-1	-0.932	-0.959	46.204	-6.180	-6.180	0.000	0.000	0.000	0.000
150	C	213	ILE	0	0.021	0.007	47.087	0.149	0.149	0.000	0.000	0.000	0.000
151	C	214	LYS	1	0.813	0.918	49.544	5.609	5.609	0.000	0.000	0.000	0.000
152	C	215	THR	0	0.001	-0.005	51.287	0.166	0.166	0.000	0.000	0.000	0.000
153	C	216	GLN	0	-0.055	-0.021	52.006	0.018	0.018	0.000	0.000	0.000	0.000
154	C	217	PHE	0	0.000	0.001	53.655	0.142	0.142	0.000	0.000	0.000	0.000
155	C	218	GLU	-1	-0.826	-0.917	55.545	-5.083	-5.083	0.000	0.000	0.000	0.000
156	C	219	LYS	1	0.978	0.992	57.138	5.311	5.311	0.000	0.000	0.000	0.000
157	C	220	GLU	-1	-0.906	-0.967	57.047	-5.190	-5.190	0.000	0.000	0.000	0.000
158	C	221	LYS	1	0.840	0.941	59.652	4.957	4.957	0.000	0.000	0.000	0.000
159	C	222	LEU	0	0.009	0.017	61.425	0.105	0.105	0.000	0.000	0.000	0.000
160	C	223	ALA	0	-0.003	-0.007	63.027	0.093	0.093	0.000	0.000	0.000	0.000
161	C	224	GLN	0	0.038	0.017	63.472	0.081	0.081	0.000	0.000	0.000	0.000
162	C	225	ASP	-1	-0.863	-0.952	65.203	-4.559	-4.559	0.000	0.000	0.000	0.000
163	C	226	ARG	1	0.849	0.900	67.324	4.477	4.477	0.000	0.000	0.000	0.000
164	C	227	ILE	0	0.016	0.017	68.331	0.074	0.074	0.000	0.000	0.000	0.000
165	C	228	LYS	1	0.907	0.952	67.338	4.549	4.549	0.000	0.000	0.000	0.000
166	C	229	MET	0	0.016	-0.006	71.168	0.048	0.048	0.000	0.000	0.000	0.000
167	C	230	LYS	1	0.959	1.002	73.483	4.016	4.016	0.000	0.000	0.000	0.000
168	C	231	ASN	0	0.014	0.002	73.705	0.076	0.076	0.000	0.000	0.000	0.000
169	C	232	GLN	0	-0.012	-0.012	75.702	0.086	0.086	0.000	0.000	0.000	0.000
170	C	233	LEU	0	0.000	0.024	77.575	0.044	0.044	0.000	0.000	0.000	0.000
171	C	234	ASP	-1	-0.877	-0.944	79.403	-3.814	-3.814	0.000	0.000	0.000	0.000
172	C	235	ALA	0	-0.046	-0.030	80.501	0.056	0.056	0.000	0.000	0.000	0.000
173	C	236	ASN	0	-0.004	-0.019	79.964	0.064	0.064	0.000	0.000	0.000	0.000
174	C	237	ILE	0	0.033	0.024	83.198	0.057	0.057	0.000	0.000	0.000	0.000
175	C	238	GLN	0	-0.028	-0.010	85.389	0.084	0.084	0.000	0.000	0.000	0.000
176	C	239	ARG	1	0.890	0.945	84.080	3.647	3.647	0.000	0.000	0.000	0.000
177	C	240	LEU	0	-0.002	0.006	87.053	0.048	0.048	0.000	0.000	0.000	0.000
178	C	241	ASN	0	-0.022	-0.035	89.313	0.004	0.004	0.000	0.000	0.000	0.000
179	C	242	TYR	0	0.014	0.011	89.836	0.043	0.043	0.000	0.000	0.000	0.000
180	C	243	SER	0	0.007	0.001	91.477	0.028	0.028	0.000	0.000	0.000	0.000
181	C	244	LEU	0	-0.014	-0.003	93.408	0.036	0.036	0.000	0.000	0.000	0.000
182	C	245	ASP	-1	-0.912	-0.949	95.619	-3.194	-3.194	0.000	0.000	0.000	0.000
183	C	246	ILE	0	-0.008	-0.006	94.771	0.046	0.046	0.000	0.000	0.000	0.000
184	C	247	ALA	0	0.004	0.007	97.040	0.034	0.034	0.000	0.000	0.000	0.000
185	C	248	ASN	0	-0.016	-0.017	98.922	0.053	0.053	0.000	0.000	0.000	0.000
186	C	249	ALA	0	-0.053	-0.010	101.306	0.037	0.037	0.000	0.000	0.000	0.000
187	C	250	ALA	0	-0.047	-0.022	101.277	0.032	0.032	0.000	0.000	0.000	0.000
188	C	251	GLY	0	-0.035	-0.012	103.176	0.023	0.023	0.000	0.000	0.000	0.000
189	C	252	ILE	0	-0.037	-0.011	99.129	0.017	0.017	0.000	0.000	0.000	0.000
190	C	253	LYS	1	0.994	0.991	100.367	2.926	2.926	0.000	0.000	0.000	0.000
191	C	254	LYS	1	0.954	0.979	100.035	2.965	2.965	0.000	0.000	0.000	0.000
192	C	255	PRO	0	0.032	0.022	96.528	0.002	0.002	0.000	0.000	0.000	0.000
193	C	256	VAL	0	-0.007	0.011	97.658	0.038	0.038	0.000	0.000	0.000	0.000
194	C	257	TYR	0	-0.025	-0.015	97.893	-0.041	-0.041	0.000	0.000	0.000	0.000
195	C	265	ASP	-1	-0.763	-0.846	92.062	-3.329	-3.329	0.000	0.000	0.000	0.000
196	C	266	ASP	-1	-0.889	-0.934	92.625	-3.343	-3.343	0.000	0.000	0.000	0.000
197	C	267	PRO	0	-0.048	-0.014	88.780	-0.031	-0.031	0.000	0.000	0.000	0.000
198	C	268	ASP	-1	-0.947	-0.962	87.903	-3.509	-3.509	0.000	0.000	0.000	0.000
199	C	269	PHE	0	-0.049	-0.037	88.746	-0.044	-0.044	0.000	0.000	0.000	0.000
200	C	270	SER	0	-0.094	-0.091	89.894	0.040	0.040	0.000	0.000	0.000	0.000
201	C	271	ILE	0	0.037	-0.008	91.690	0.003	0.003	0.000	0.000	0.000	0.000
202	C	272	SER	0	0.005	0.001	93.545	0.020	0.020	0.000	0.000	0.000	0.000
203	C	273	LEU	0	-0.073	-0.025	90.907	0.018	0.018	0.000	0.000	0.000	0.000
204	C	274	GLY	0	0.029	0.014	94.478	0.020	0.020	0.000	0.000	0.000	0.000
205	C	275	ALA	0	0.009	-0.018	96.283	-0.031	-0.031	0.000	0.000	0.000	0.000
206	C	276	ASP	-1	-0.895	-0.942	97.105	-3.115	-3.115	0.000	0.000	0.000	0.000
207	C	277	GLY	0	-0.055	-0.027	94.731	-0.027	-0.027	0.000	0.000	0.000	0.000
208	C	278	ILE	0	-0.028	-0.029	91.947	-0.045	-0.045	0.000	0.000	0.000	0.000
209	C	279	GLU	-1	-0.902	-0.942	92.217	-3.224	-3.224	0.000	0.000	0.000	0.000
210	C	280	ARG	1	0.911	0.957	89.440	3.400	3.400	0.000	0.000	0.000	0.000
211	C	281	LYS	1	0.930	0.965	86.063	3.529	3.529	0.000	0.000	0.000	0.000
212	C	282	LEU	0	0.019	0.015	87.805	-0.049	-0.049	0.000	0.000	0.000	0.000
213	C	283	GLU	-1	-0.902	-0.952	88.136	-3.387	-3.387	0.000	0.000	0.000	0.000
214	C	284	ILE	0	-0.067	-0.033	84.718	-0.034	-0.034	0.000	0.000	0.000	0.000
215	C	285	GLU	-1	-0.909	-0.976	83.316	-3.717	-3.717	0.000	0.000	0.000	0.000
216	C	286	LYS	1	0.895	0.943	83.352	3.431	3.431	0.000	0.000	0.000	0.000
217	C	287	ALA	0	-0.034	-0.003	84.441	-0.013	-0.013	0.000	0.000	0.000	0.000
218	C	288	VAL	0	-0.036	-0.003	78.592	-0.039	-0.039	0.000	0.000	0.000	0.000
219	C	289	THR	0	-0.011	-0.005	76.834	-0.019	-0.019	0.000	0.000	0.000	0.000
220	C	290	ASP	-1	-0.829	-0.901	72.612	-4.318	-4.318	0.000	0.000	0.000	0.000
221	C	291	VAL	0	0.004	-0.006	72.104	0.027	0.027	0.000	0.000	0.000	0.000
222	C	292	ALA	0	-0.032	-0.024	70.673	-0.004	-0.004	0.000	0.000	0.000	0.000
223	C	293	GLU	-1	-0.971	-0.968	72.479	-3.915	-3.915	0.000	0.000	0.000	0.000
224	C	294	LEU	0	0.063	0.019	75.395	0.006	0.006	0.000	0.000	0.000	0.000
225	C	295	ASN	0	0.016	0.020	71.173	-0.043	-0.043	0.000	0.000	0.000	0.000
226	C	296	GLY	0	0.057	0.025	71.053	-0.047	-0.047	0.000	0.000	0.000	0.000
227	C	297	GLU	-1	-0.898	-0.953	67.289	-4.386	-4.386	0.000	0.000	0.000	0.000
228	C	298	LEU	0	0.009	-0.010	66.452	-0.090	-0.090	0.000	0.000	0.000	0.000
229	C	299	ARG	1	0.836	0.926	66.916	4.162	4.162	0.000	0.000	0.000	0.000
230	C	300	ASN	0	0.011	-0.001	64.299	-0.064	-0.064	0.000	0.000	0.000	0.000
231	C	301	ARG	1	0.847	0.928	60.371	4.764	4.764	0.000	0.000	0.000	0.000
232	C	302	GLN	0	-0.040	-0.025	61.643	-0.062	-0.062	0.000	0.000	0.000	0.000
233	C	303	TYR	0	-0.002	0.003	60.210	-0.082	-0.082	0.000	0.000	0.000	0.000
234	C	304	LEU	0	-0.004	-0.001	56.004	-0.080	-0.080	0.000	0.000	0.000	0.000
235	C	305	VAL	0	0.035	0.010	57.275	-0.110	-0.110	0.000	0.000	0.000	0.000
236	C	306	GLU	-1	-0.883	-0.929	57.036	-4.928	-4.928	0.000	0.000	0.000	0.000
237	C	307	GLN	0	-0.061	-0.041	55.956	-0.035	-0.035	0.000	0.000	0.000	0.000
238	C	308	LEU	0	-0.026	-0.012	52.153	-0.110	-0.110	0.000	0.000	0.000	0.000
239	C	309	THR	0	-0.045	-0.027	52.293	-0.095	-0.095	0.000	0.000	0.000	0.000
240	C	310	LYS	1	0.901	0.955	52.764	5.105	5.105	0.000	0.000	0.000	0.000
241	C	311	ALA	0	-0.049	0.000	49.705	-0.086	-0.086	0.000	0.000	0.000	0.000
242	C	312	ASN	0	0.008	0.005	46.265	-0.148	-0.148	0.000	0.000	0.000	0.000
243	C	313	ILE	0	-0.018	-0.010	41.154	0.015	0.015	0.000	0.000	0.000	0.000
244	C	314	ASN	0	0.019	0.005	41.276	-0.019	-0.019	0.000	0.000	0.000	0.000
245	C	315	ASP	-1	-0.874	-0.945	36.565	-7.714	-7.714	0.000	0.000	0.000	0.000
246	C	316	VAL	0	-0.076	-0.024	36.230	-0.042	-0.042	0.000	0.000	0.000	0.000
247	C	317	ASN	0	0.029	0.015	29.875	-0.192	-0.192	0.000	0.000	0.000	0.000
248	C	318	PHE	0	-0.012	-0.013	31.762	0.143	0.143	0.000	0.000	0.000	0.000
249	C	319	THR	0	0.031	0.014	25.888	-0.125	-0.125	0.000	0.000	0.000	0.000
250	C	320	PRO	0	-0.036	-0.007	26.203	0.240	0.240	0.000	0.000	0.000	0.000
251	C	321	PHE	0	0.032	-0.008	22.528	-0.031	-0.031	0.000	0.000	0.000	0.000
252	C	322	LYS	1	0.957	0.993	26.086	9.730	9.730	0.000	0.000	0.000	0.000
253	C	323	TYR	0	0.004	-0.010	19.184	-0.073	-0.073	0.000	0.000	0.000	0.000
254	C	324	GLN	0	-0.023	-0.013	22.550	0.457	0.457	0.000	0.000	0.000	0.000
255	C	325	LEU	0	-0.025	-0.009	16.085	0.015	0.015	0.000	0.000	0.000	0.000
256	C	326	SER	0	0.011	0.006	18.938	-0.217	-0.217	0.000	0.000	0.000	0.000
257	C	327	PRO	0	0.049	0.016	14.735	-0.279	-0.279	0.000	0.000	0.000	0.000
258	C	328	SER	0	0.031	0.029	12.793	-0.253	-0.253	0.000	0.000	0.000	0.000
259	C	329	LEU	0	0.022	0.025	11.806	-1.047	-1.047	0.000	0.000	0.000	0.000
260	C	330	PRO	0	-0.048	-0.007	7.710	-0.572	-0.572	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:64:LYS)