FMO DATABASE

FMODB ID: 8945Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2875889.307105
FMO2-HF: Nuclear repulsion	2773176.180827
FMO2-HF: Total energy	-102713.126279
FMO2-MP2: Total energy	-103018.381256

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.
-86.224	-78.374	6.019	-6.141	-7.729	-0.061

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 : 0.925 / q_NPA : 0.967

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	0.026	0.008	3.861	-2.213	-0.398	-0.015	-0.930	-0.870	0.003
4	C	67	SER	0	-0.033	-0.005	6.097	2.018	2.018	0.000	0.000	0.000	0.000
5	C	68	ALA	0	0.033	-0.008	9.505	0.092	0.092	0.000	0.000	0.000	0.000
6	C	69	ALA	0	0.020	0.018	12.368	0.302	0.302	0.000	0.000	0.000	0.000
7	C	70	VAL	0	0.007	0.005	16.089	-0.055	-0.055	0.000	0.000	0.000	0.000
8	C	71	VAL	0	-0.011	0.007	19.092	0.361	0.361	0.000	0.000	0.000	0.000
9	C	72	THR	0	0.028	0.005	22.132	-0.072	-0.072	0.000	0.000	0.000	0.000
10	C	73	PRO	0	-0.015	-0.011	25.712	-0.009	-0.009	0.000	0.000	0.000	0.000
11	C	74	PRO	0	0.006	0.042	28.767	0.062	0.062	0.000	0.000	0.000	0.000
12	C	75	GLU	-1	-0.797	-0.887	30.233	-8.828	-8.828	0.000	0.000	0.000	0.000
13	C	76	PRO	0	-0.021	-0.034	33.153	0.011	0.011	0.000	0.000	0.000	0.000
14	C	77	VAL	0	0.038	0.019	34.148	0.087	0.087	0.000	0.000	0.000	0.000
15	C	78	GLN	0	-0.002	-0.003	28.502	0.090	0.090	0.000	0.000	0.000	0.000
16	C	79	TRP	0	0.012	-0.017	31.610	-0.140	-0.140	0.000	0.000	0.000	0.000
17	C	80	GLN	0	-0.028	0.003	36.539	0.195	0.195	0.000	0.000	0.000	0.000
18	C	81	GLU	-1	-0.803	-0.908	37.051	-7.240	-7.240	0.000	0.000	0.000	0.000
19	C	82	LEU	0	0.036	0.026	35.588	0.140	0.140	0.000	0.000	0.000	0.000
20	C	83	GLU	-1	-0.760	-0.864	39.255	-6.594	-6.594	0.000	0.000	0.000	0.000
21	C	84	LYS	1	0.805	0.901	41.061	7.343	7.343	0.000	0.000	0.000	0.000
22	C	85	THR	0	-0.041	-0.017	41.880	0.168	0.168	0.000	0.000	0.000	0.000
23	C	86	PHE	0	0.029	0.002	38.609	0.080	0.080	0.000	0.000	0.000	0.000
24	C	87	THR	0	0.011	0.000	44.593	0.168	0.168	0.000	0.000	0.000	0.000
25	C	88	LYS	1	0.833	0.912	44.343	6.744	6.744	0.000	0.000	0.000	0.000
26	C	89	LEU	0	0.015	0.011	44.898	0.109	0.109	0.000	0.000	0.000	0.000
27	C	90	ARG	1	0.820	0.892	45.141	6.449	6.449	0.000	0.000	0.000	0.000
28	C	91	VAL	0	-0.043	-0.015	50.317	0.114	0.114	0.000	0.000	0.000	0.000
29	C	92	LEU	0	-0.064	-0.028	50.992	0.117	0.117	0.000	0.000	0.000	0.000
30	C	93	ASP	-1	-0.836	-0.907	53.631	-5.430	-5.430	0.000	0.000	0.000	0.000
31	C	94	LEU	0	-0.019	-0.004	47.180	-0.007	-0.007	0.000	0.000	0.000	0.000
32	C	95	ASP	-1	-0.856	-0.921	47.842	-6.331	-6.331	0.000	0.000	0.000	0.000
33	C	96	ILE	0	-0.048	-0.024	42.593	-0.070	-0.070	0.000	0.000	0.000	0.000
34	C	97	LYS	1	0.841	0.918	38.919	7.298	7.298	0.000	0.000	0.000	0.000
35	C	98	ILE	0	0.020	0.019	34.749	-0.032	-0.032	0.000	0.000	0.000	0.000
36	C	99	ASP	-1	-0.856	-0.897	35.362	-7.772	-7.772	0.000	0.000	0.000	0.000
37	C	100	ARG	1	0.909	0.948	32.802	7.912	7.912	0.000	0.000	0.000	0.000
38	C	101	THR	0	0.004	-0.018	31.283	-0.347	-0.347	0.000	0.000	0.000	0.000
39	C	102	GLU	-1	-0.844	-0.934	30.911	-7.861	-7.861	0.000	0.000	0.000	0.000
40	C	103	ALA	0	0.031	0.010	30.774	-0.207	-0.207	0.000	0.000	0.000	0.000
41	C	104	PHE	0	0.033	0.022	23.828	-0.265	-0.265	0.000	0.000	0.000	0.000
42	C	105	ASN	0	0.007	-0.007	26.257	-0.546	-0.546	0.000	0.000	0.000	0.000
43	C	106	LEU	0	-0.049	-0.015	26.944	-0.240	-0.240	0.000	0.000	0.000	0.000
44	C	107	PHE	0	0.035	0.006	20.397	-0.157	-0.157	0.000	0.000	0.000	0.000
45	C	108	ILE	0	0.018	0.013	21.228	-0.428	-0.428	0.000	0.000	0.000	0.000
46	C	109	LYS	1	0.916	0.968	22.252	8.998	8.998	0.000	0.000	0.000	0.000
47	C	110	LYS	1	0.789	0.877	23.750	9.663	9.663	0.000	0.000	0.000	0.000
48	C	111	PHE	0	0.052	0.027	15.032	-0.301	-0.301	0.000	0.000	0.000	0.000
49	C	112	GLN	0	-0.041	-0.021	18.449	-0.781	-0.781	0.000	0.000	0.000	0.000
50	C	113	SER	0	-0.024	0.000	19.680	-0.053	-0.053	0.000	0.000	0.000	0.000
51	C	114	VAL	0	0.074	0.023	17.402	-0.213	-0.213	0.000	0.000	0.000	0.000
52	C	115	SER	0	0.025	0.009	19.222	-0.283	-0.283	0.000	0.000	0.000	0.000
53	C	116	LEU	0	0.001	0.010	21.623	0.063	0.063	0.000	0.000	0.000	0.000
54	C	117	LEU	0	-0.004	0.018	13.765	-0.311	-0.311	0.000	0.000	0.000	0.000
55	C	118	GLU	-1	-0.872	-0.943	17.244	-14.868	-14.868	0.000	0.000	0.000	0.000
56	C	119	GLU	-1	-0.907	-0.919	18.675	-11.616	-11.616	0.000	0.000	0.000	0.000
57	C	120	TYR	0	0.028	0.029	14.846	-0.453	-0.453	0.000	0.000	0.000	0.000
58	C	121	LEU	0	-0.012	-0.020	12.753	-0.385	-0.385	0.000	0.000	0.000	0.000
59	C	122	ARG	1	0.823	0.881	16.417	13.678	13.678	0.000	0.000	0.000	0.000
60	C	123	SER	0	-0.038	-0.038	19.393	0.586	0.586	0.000	0.000	0.000	0.000
61	C	124	SER	0	-0.004	0.009	16.593	0.367	0.367	0.000	0.000	0.000	0.000
62	C	125	PRO	0	0.045	0.017	17.985	-0.720	-0.720	0.000	0.000	0.000	0.000
63	C	126	TYR	0	-0.018	-0.035	11.672	-1.189	-1.189	0.000	0.000	0.000	0.000
64	C	127	VAL	0	-0.023	-0.008	12.883	-1.609	-1.609	0.000	0.000	0.000	0.000
65	C	128	MET	0	-0.042	-0.010	14.703	-0.511	-0.511	0.000	0.000	0.000	0.000
66	C	129	ASP	-1	-0.864	-0.926	17.039	-16.107	-16.107	0.000	0.000	0.000	0.000
67	C	130	GLN	0	-0.098	-0.041	10.618	-3.449	-3.449	0.000	0.000	0.000	0.000
68	C	131	LEU	0	0.031	0.024	12.453	-1.641	-1.641	0.000	0.000	0.000	0.000
69	C	132	LYS	1	0.774	0.850	7.583	34.667	34.667	0.000	0.000	0.000	0.000
70	C	133	GLU	-1	-0.808	-0.864	7.827	-39.016	-39.016	0.000	0.000	0.000	0.000
71	C	134	ALA	0	-0.001	0.000	8.182	-2.048	-2.048	0.000	0.000	0.000	0.000
72	C	135	LYS	1	0.820	0.896	10.782	20.943	20.943	0.000	0.000	0.000	0.000
73	C	136	ILE	0	-0.043	-0.017	12.863	0.908	0.908	0.000	0.000	0.000	0.000
74	C	137	ASP	-1	-0.824	-0.908	16.356	-17.508	-17.508	0.000	0.000	0.000	0.000
75	C	138	GLU	-1	-0.816	-0.900	18.514	-13.800	-13.800	0.000	0.000	0.000	0.000
76	C	139	LEU	0	-0.079	-0.042	21.842	0.364	0.364	0.000	0.000	0.000	0.000
77	C	140	ASP	-1	-0.847	-0.912	16.641	-17.492	-17.492	0.000	0.000	0.000	0.000
78	C	141	LEU	0	0.050	0.035	17.153	-0.944	-0.944	0.000	0.000	0.000	0.000
79	C	142	HIS	0	0.038	0.029	17.602	-0.262	-0.262	0.000	0.000	0.000	0.000
80	C	143	ARG	1	0.839	0.901	16.420	16.946	16.946	0.000	0.000	0.000	0.000
81	C	144	ALA	0	0.017	0.014	13.372	-0.812	-0.812	0.000	0.000	0.000	0.000
82	C	145	ILE	0	0.010	0.004	12.984	-1.000	-1.000	0.000	0.000	0.000	0.000
83	C	146	VAL	0	0.021	0.015	14.359	-0.216	-0.216	0.000	0.000	0.000	0.000
84	C	147	ALA	0	0.047	0.037	11.149	-0.235	-0.235	0.000	0.000	0.000	0.000
85	C	148	LEU	0	0.002	0.003	8.532	-1.833	-1.833	0.000	0.000	0.000	0.000
86	C	149	SER	0	-0.022	-0.032	10.544	0.109	0.109	0.000	0.000	0.000	0.000
87	C	150	GLU	-1	-0.876	-0.931	10.595	-21.076	-21.076	0.000	0.000	0.000	0.000
88	C	151	LYS	1	0.705	0.834	5.993	25.468	25.468	0.000	0.000	0.000	0.000
89	C	152	MET	0	0.001	0.037	8.610	-0.638	-0.638	0.000	0.000	0.000	0.000
90	C	153	LYS	1	0.837	0.916	9.111	20.159	20.159	0.000	0.000	0.000	0.000
91	C	154	ALA	0	0.035	0.011	12.898	-0.030	-0.030	0.000	0.000	0.000	0.000
92	C	155	VAL	0	-0.014	-0.006	15.413	0.157	0.157	0.000	0.000	0.000	0.000
93	C	156	ASP	-1	-0.783	-0.888	18.154	-10.544	-10.544	0.000	0.000	0.000	0.000
94	C	157	ASP	-1	-0.770	-0.838	19.328	-12.716	-12.716	0.000	0.000	0.000	0.000
95	C	158	ASN	0	-0.057	-0.049	21.417	0.327	0.327	0.000	0.000	0.000	0.000
96	C	159	ALA	0	-0.010	0.019	22.775	0.463	0.463	0.000	0.000	0.000	0.000
97	C	160	SER	0	-0.010	0.005	20.273	0.088	0.088	0.000	0.000	0.000	0.000
98	C	161	LYS	1	0.884	0.935	22.268	10.556	10.556	0.000	0.000	0.000	0.000
99	C	162	LYS	1	0.806	0.886	25.366	8.397	8.397	0.000	0.000	0.000	0.000
100	C	163	LYS	1	0.868	0.910	27.395	9.747	9.747	0.000	0.000	0.000	0.000
101	C	164	ASP	-1	-0.860	-0.908	30.469	-7.692	-7.692	0.000	0.000	0.000	0.000
102	C	165	GLU	-1	-0.828	-0.897	31.621	-8.128	-8.128	0.000	0.000	0.000	0.000
103	C	166	PRO	0	-0.066	-0.033	30.868	-0.313	-0.313	0.000	0.000	0.000	0.000
104	C	167	SER	0	-0.025	-0.011	27.746	0.059	0.059	0.000	0.000	0.000	0.000
105	C	168	LEU	0	-0.007	-0.003	30.065	0.148	0.148	0.000	0.000	0.000	0.000
106	C	169	TYR	0	-0.001	0.002	25.358	0.236	0.236	0.000	0.000	0.000	0.000
107	C	170	THR	0	0.002	0.006	26.321	-0.152	-0.152	0.000	0.000	0.000	0.000
108	C	171	SER	0	-0.061	-0.077	22.634	0.185	0.185	0.000	0.000	0.000	0.000
109	C	172	TRP	0	0.032	0.011	19.418	0.064	0.064	0.000	0.000	0.000	0.000
110	C	173	THR	0	0.025	0.004	14.323	-0.239	-0.239	0.000	0.000	0.000	0.000
111	C	174	LEU	0	-0.060	-0.026	15.080	0.175	0.175	0.000	0.000	0.000	0.000
112	C	175	SER	0	0.000	-0.011	9.726	-0.162	-0.162	0.000	0.000	0.000	0.000
113	C	176	PHE	0	0.022	0.003	8.078	0.391	0.391	0.000	0.000	0.000	0.000
114	C	177	THR	0	-0.029	-0.024	2.549	-0.830	-0.419	0.746	-0.363	-0.794	0.000
115	C	178	ALA	0	0.036	0.025	3.589	1.255	1.743	0.004	-0.166	-0.326	0.000
116	C	179	PRO	0	-0.009	-0.015	2.147	-16.716	-14.041	4.860	-3.573	-3.962	-0.046
117	C	180	THR	0	0.006	-0.007	2.934	-10.429	-8.017	0.425	-1.106	-1.731	-0.018
118	C	181	SER	0	0.037	0.014	5.039	1.776	1.825	-0.001	-0.003	-0.046	0.000
119	C	182	GLU	-1	-0.761	-0.860	7.023	-22.076	-22.076	0.000	0.000	0.000	0.000
120	C	183	GLH	0	-0.010	-0.021	7.386	-0.894	-0.894	0.000	0.000	0.000	0.000
121	C	184	ALA	0	-0.033	-0.019	5.854	1.491	1.491	0.000	0.000	0.000	0.000
122	C	185	GLN	0	-0.034	-0.036	7.790	1.281	1.281	0.000	0.000	0.000	0.000
123	C	186	THR	0	-0.044	-0.045	11.412	1.780	1.780	0.000	0.000	0.000	0.000
124	C	187	VAL	0	0.008	0.006	10.299	1.288	1.288	0.000	0.000	0.000	0.000
125	C	188	LEU	0	-0.057	-0.011	11.286	1.150	1.150	0.000	0.000	0.000	0.000
126	C	189	SER	0	-0.038	-0.033	12.937	1.077	1.077	0.000	0.000	0.000	0.000
127	C	190	GLY	0	0.031	0.023	15.865	0.758	0.758	0.000	0.000	0.000	0.000
128	C	191	TYR	0	-0.003	-0.016	15.372	0.824	0.824	0.000	0.000	0.000	0.000
129	C	192	ILE	0	0.016	0.002	16.249	0.832	0.832	0.000	0.000	0.000	0.000
130	C	193	ASP	-1	-0.865	-0.920	18.904	-12.577	-12.577	0.000	0.000	0.000	0.000
131	C	194	TYR	0	-0.061	-0.064	20.137	0.503	0.503	0.000	0.000	0.000	0.000
132	C	195	ILE	0	-0.006	-0.008	20.041	0.647	0.647	0.000	0.000	0.000	0.000
133	C	196	SER	0	-0.060	-0.054	22.669	0.623	0.623	0.000	0.000	0.000	0.000
134	C	197	ALA	0	0.007	0.009	24.913	0.482	0.482	0.000	0.000	0.000	0.000
135	C	198	LEU	0	0.013	0.015	24.298	0.486	0.486	0.000	0.000	0.000	0.000
136	C	199	VAL	0	-0.028	-0.014	26.376	0.393	0.393	0.000	0.000	0.000	0.000
137	C	200	VAL	0	-0.015	0.016	28.908	0.381	0.381	0.000	0.000	0.000	0.000
138	C	201	LYS	1	0.856	0.910	30.695	8.852	8.852	0.000	0.000	0.000	0.000
139	C	202	GLU	-1	-0.766	-0.873	31.024	-8.942	-8.942	0.000	0.000	0.000	0.000
140	C	203	SER	0	-0.041	-0.031	32.349	0.300	0.300	0.000	0.000	0.000	0.000
141	C	204	ILE	0	0.003	-0.011	34.848	0.275	0.275	0.000	0.000	0.000	0.000
142	C	205	GLU	-1	-0.816	-0.883	35.732	-7.928	-7.928	0.000	0.000	0.000	0.000
143	C	206	ASN	0	-0.025	-0.022	36.176	0.384	0.384	0.000	0.000	0.000	0.000
144	C	207	VAL	0	-0.027	-0.011	38.985	0.186	0.186	0.000	0.000	0.000	0.000
145	C	208	ARG	1	0.797	0.862	38.317	7.664	7.664	0.000	0.000	0.000	0.000
146	C	209	ASN	0	0.076	0.033	40.353	0.174	0.174	0.000	0.000	0.000	0.000
147	C	210	LYS	1	0.889	0.952	39.785	7.336	7.336	0.000	0.000	0.000	0.000
148	C	211	LEU	0	0.013	0.008	45.354	0.134	0.134	0.000	0.000	0.000	0.000
149	C	212	GLU	-1	-0.948	-0.951	45.863	-6.335	-6.335	0.000	0.000	0.000	0.000
150	C	213	ILE	0	0.032	0.014	47.083	0.151	0.151	0.000	0.000	0.000	0.000
151	C	214	LYS	1	0.771	0.869	49.520	5.685	5.685	0.000	0.000	0.000	0.000
152	C	215	THR	0	-0.005	-0.026	50.848	0.159	0.159	0.000	0.000	0.000	0.000
153	C	216	GLN	0	-0.086	-0.051	51.982	0.019	0.019	0.000	0.000	0.000	0.000
154	C	217	PHE	0	-0.011	-0.003	53.631	0.141	0.141	0.000	0.000	0.000	0.000
155	C	218	GLU	-1	-0.776	-0.884	55.489	-5.127	-5.127	0.000	0.000	0.000	0.000
156	C	219	LYS	1	0.974	0.995	56.984	5.448	5.448	0.000	0.000	0.000	0.000
157	C	220	GLU	-1	-0.872	-0.930	56.507	-5.296	-5.296	0.000	0.000	0.000	0.000
158	C	221	LYS	1	0.791	0.892	59.426	4.980	4.980	0.000	0.000	0.000	0.000
159	C	222	LEU	0	0.004	0.009	61.214	0.104	0.104	0.000	0.000	0.000	0.000
160	C	223	ALA	0	0.000	0.001	63.028	0.097	0.097	0.000	0.000	0.000	0.000
161	C	224	GLN	0	0.052	0.027	62.500	0.113	0.113	0.000	0.000	0.000	0.000
162	C	225	ASP	-1	-0.774	-0.877	64.425	-4.664	-4.664	0.000	0.000	0.000	0.000
163	C	226	ARG	1	0.858	0.905	66.709	4.544	4.544	0.000	0.000	0.000	0.000
164	C	227	ILE	0	0.020	0.016	67.694	0.077	0.077	0.000	0.000	0.000	0.000
165	C	228	LYS	1	0.816	0.899	65.670	4.677	4.677	0.000	0.000	0.000	0.000
166	C	229	MET	0	0.010	0.004	71.198	0.044	0.044	0.000	0.000	0.000	0.000
167	C	230	LYS	1	0.881	0.935	73.446	4.030	4.030	0.000	0.000	0.000	0.000
168	C	231	ASN	0	0.017	-0.002	73.640	0.072	0.072	0.000	0.000	0.000	0.000
169	C	232	GLN	0	0.000	-0.005	75.659	0.075	0.075	0.000	0.000	0.000	0.000
170	C	233	LEU	0	0.016	0.031	77.573	0.049	0.049	0.000	0.000	0.000	0.000
171	C	234	ASP	-1	-0.806	-0.884	79.504	-3.850	-3.850	0.000	0.000	0.000	0.000
172	C	235	ALA	0	-0.023	-0.018	80.373	0.057	0.057	0.000	0.000	0.000	0.000
173	C	236	ASN	0	-0.042	-0.036	80.214	0.081	0.081	0.000	0.000	0.000	0.000
174	C	237	ILE	0	0.009	0.014	82.840	0.056	0.056	0.000	0.000	0.000	0.000
175	C	238	GLN	0	-0.047	-0.030	85.160	0.080	0.080	0.000	0.000	0.000	0.000
176	C	239	ARG	1	0.786	0.874	84.202	3.672	3.672	0.000	0.000	0.000	0.000
177	C	240	LEU	0	0.022	0.007	87.467	0.041	0.041	0.000	0.000	0.000	0.000
178	C	241	ASN	0	0.002	0.001	89.294	0.018	0.018	0.000	0.000	0.000	0.000
179	C	242	TYR	0	0.028	0.016	89.268	0.048	0.048	0.000	0.000	0.000	0.000
180	C	243	SER	0	0.003	0.002	91.412	0.026	0.026	0.000	0.000	0.000	0.000
181	C	244	LEU	0	-0.031	-0.004	93.356	0.034	0.034	0.000	0.000	0.000	0.000
182	C	245	ASP	-1	-0.889	-0.942	95.467	-3.236	-3.236	0.000	0.000	0.000	0.000
183	C	246	ILE	0	-0.003	-0.011	94.622	0.047	0.047	0.000	0.000	0.000	0.000
184	C	247	ALA	0	-0.001	0.003	96.811	0.035	0.035	0.000	0.000	0.000	0.000
185	C	248	ASN	0	-0.067	-0.046	98.722	0.066	0.066	0.000	0.000	0.000	0.000
186	C	249	ALA	0	-0.028	-0.005	101.149	0.036	0.036	0.000	0.000	0.000	0.000
187	C	250	ALA	0	-0.020	-0.005	100.988	0.031	0.031	0.000	0.000	0.000	0.000
188	C	251	GLY	0	-0.013	-0.003	102.957	0.018	0.018	0.000	0.000	0.000	0.000
189	C	252	ILE	0	-0.011	0.005	99.200	0.016	0.016	0.000	0.000	0.000	0.000
190	C	253	LYS	1	0.934	0.962	100.198	3.034	3.034	0.000	0.000	0.000	0.000
191	C	254	LYS	1	0.914	0.973	99.793	3.017	3.017	0.000	0.000	0.000	0.000
192	C	255	PRO	0	0.018	0.009	96.358	0.006	0.006	0.000	0.000	0.000	0.000
193	C	256	VAL	0	-0.028	0.008	97.213	0.037	0.037	0.000	0.000	0.000	0.000
194	C	257	TYR	0	-0.026	-0.015	98.263	-0.019	-0.019	0.000	0.000	0.000	0.000
195	C	265	ASP	-1	-0.729	-0.806	92.234	-3.348	-3.348	0.000	0.000	0.000	0.000
196	C	266	ASP	-1	-0.883	-0.945	92.409	-3.372	-3.372	0.000	0.000	0.000	0.000
197	C	267	PRO	0	-0.040	-0.022	88.534	-0.030	-0.030	0.000	0.000	0.000	0.000
198	C	268	ASP	-1	-0.856	-0.905	87.417	-3.614	-3.614	0.000	0.000	0.000	0.000
199	C	269	PHE	0	-0.057	-0.042	88.648	-0.038	-0.038	0.000	0.000	0.000	0.000
200	C	270	SER	0	-0.074	-0.038	89.788	0.033	0.033	0.000	0.000	0.000	0.000
201	C	271	ILE	0	0.047	-0.004	91.778	-0.001	-0.001	0.000	0.000	0.000	0.000
202	C	272	SER	0	-0.047	-0.048	92.800	0.022	0.022	0.000	0.000	0.000	0.000
203	C	273	LEU	0	-0.030	-0.015	90.870	0.020	0.020	0.000	0.000	0.000	0.000
204	C	274	GLY	0	0.037	0.022	94.459	0.018	0.018	0.000	0.000	0.000	0.000
205	C	275	ALA	0	0.004	-0.016	96.298	-0.032	-0.032	0.000	0.000	0.000	0.000
206	C	276	ASP	-1	-0.887	-0.963	96.820	-3.134	-3.134	0.000	0.000	0.000	0.000
207	C	277	GLY	0	-0.036	-0.012	94.786	-0.018	-0.018	0.000	0.000	0.000	0.000
208	C	278	ILE	0	-0.025	-0.017	92.030	-0.047	-0.047	0.000	0.000	0.000	0.000
209	C	279	GLU	-1	-0.904	-0.951	92.069	-3.258	-3.258	0.000	0.000	0.000	0.000
210	C	280	ARG	1	0.884	0.924	89.750	3.429	3.429	0.000	0.000	0.000	0.000
211	C	281	LYS	1	0.798	0.881	84.952	3.602	3.602	0.000	0.000	0.000	0.000
212	C	282	LEU	0	0.012	-0.001	87.737	-0.050	-0.050	0.000	0.000	0.000	0.000
213	C	283	GLU	-1	-0.885	-0.923	88.258	-3.434	-3.434	0.000	0.000	0.000	0.000
214	C	284	ILE	0	-0.036	-0.018	84.755	-0.032	-0.032	0.000	0.000	0.000	0.000
215	C	285	GLU	-1	-0.786	-0.888	83.268	-3.738	-3.738	0.000	0.000	0.000	0.000
216	C	286	LYS	1	0.844	0.919	83.287	3.444	3.444	0.000	0.000	0.000	0.000
217	C	287	ALA	0	-0.010	0.002	84.209	-0.004	-0.004	0.000	0.000	0.000	0.000
218	C	288	VAL	0	-0.035	0.001	78.422	-0.034	-0.034	0.000	0.000	0.000	0.000
219	C	289	THR	0	-0.028	-0.005	77.121	-0.013	-0.013	0.000	0.000	0.000	0.000
220	C	290	ASP	-1	-0.811	-0.896	72.228	-4.391	-4.391	0.000	0.000	0.000	0.000
221	C	291	VAL	0	-0.020	-0.006	71.479	0.023	0.023	0.000	0.000	0.000	0.000
222	C	292	ALA	0	-0.014	-0.011	70.218	-0.010	-0.010	0.000	0.000	0.000	0.000
223	C	293	GLU	-1	-0.919	-0.954	72.179	-3.961	-3.961	0.000	0.000	0.000	0.000
224	C	294	LEU	0	0.011	0.005	75.441	0.014	0.014	0.000	0.000	0.000	0.000
225	C	295	ASN	0	-0.012	-0.013	70.781	-0.050	-0.050	0.000	0.000	0.000	0.000
226	C	296	GLY	0	0.039	0.024	70.694	-0.023	-0.023	0.000	0.000	0.000	0.000
227	C	297	GLU	-1	-0.836	-0.914	67.217	-4.421	-4.421	0.000	0.000	0.000	0.000
228	C	298	LEU	0	0.014	-0.006	66.049	-0.097	-0.097	0.000	0.000	0.000	0.000
229	C	299	ARG	1	0.837	0.922	66.293	4.201	4.201	0.000	0.000	0.000	0.000
230	C	300	ASN	0	0.003	-0.003	64.143	-0.067	-0.067	0.000	0.000	0.000	0.000
231	C	301	ARG	1	0.856	0.906	60.190	4.858	4.858	0.000	0.000	0.000	0.000
232	C	302	GLN	0	-0.022	-0.013	61.400	-0.075	-0.075	0.000	0.000	0.000	0.000
233	C	303	TYR	0	0.007	0.001	60.199	-0.093	-0.093	0.000	0.000	0.000	0.000
234	C	304	LEU	0	-0.002	0.005	56.126	-0.079	-0.079	0.000	0.000	0.000	0.000
235	C	305	VAL	0	0.030	0.013	57.040	-0.112	-0.112	0.000	0.000	0.000	0.000
236	C	306	GLU	-1	-0.839	-0.890	56.886	-5.059	-5.059	0.000	0.000	0.000	0.000
237	C	307	GLN	0	-0.011	-0.013	55.875	-0.049	-0.049	0.000	0.000	0.000	0.000
238	C	308	LEU	0	-0.018	-0.008	52.064	-0.111	-0.111	0.000	0.000	0.000	0.000
239	C	309	THR	0	-0.047	-0.044	52.125	-0.107	-0.107	0.000	0.000	0.000	0.000
240	C	310	LYS	1	0.782	0.886	52.918	5.149	5.149	0.000	0.000	0.000	0.000
241	C	311	ALA	0	-0.025	0.011	49.701	-0.085	-0.085	0.000	0.000	0.000	0.000
242	C	312	ASN	0	-0.048	-0.025	46.231	-0.152	-0.152	0.000	0.000	0.000	0.000
243	C	313	ILE	0	-0.004	0.006	40.937	0.008	0.008	0.000	0.000	0.000	0.000
244	C	314	ASN	0	0.015	0.002	41.179	-0.017	-0.017	0.000	0.000	0.000	0.000
245	C	315	ASP	-1	-0.791	-0.865	36.356	-7.807	-7.807	0.000	0.000	0.000	0.000
246	C	316	VAL	0	-0.050	-0.025	35.720	-0.121	-0.121	0.000	0.000	0.000	0.000
247	C	317	ASN	0	0.036	0.016	30.011	-0.269	-0.269	0.000	0.000	0.000	0.000
248	C	318	PHE	0	-0.038	-0.019	31.325	0.168	0.168	0.000	0.000	0.000	0.000
249	C	319	THR	0	0.039	0.017	25.759	-0.184	-0.184	0.000	0.000	0.000	0.000
250	C	320	PRO	0	-0.025	-0.006	25.837	0.253	0.253	0.000	0.000	0.000	0.000
251	C	321	PHE	0	0.024	-0.011	22.225	0.032	0.032	0.000	0.000	0.000	0.000
252	C	322	LYS	1	0.854	0.940	26.541	9.775	9.775	0.000	0.000	0.000	0.000
253	C	323	TYR	0	0.020	-0.004	19.224	-0.322	-0.322	0.000	0.000	0.000	0.000
254	C	324	GLN	0	-0.028	-0.017	22.571	0.436	0.436	0.000	0.000	0.000	0.000
255	C	325	LEU	0	-0.028	-0.011	16.141	0.020	0.020	0.000	0.000	0.000	0.000
256	C	326	SER	0	0.034	0.019	18.909	0.056	0.056	0.000	0.000	0.000	0.000
257	C	327	PRO	0	0.014	0.004	14.416	-0.320	-0.320	0.000	0.000	0.000	0.000
258	C	328	SER	0	0.048	0.036	11.861	0.086	0.086	0.000	0.000	0.000	0.000
259	C	329	LEU	0	0.018	0.035	10.714	-1.192	-1.192	0.000	0.000	0.000	0.000
260	C	330	PRO	0	-0.065	-0.023	7.563	-0.416	-0.416	0.000	0.000	0.000	0.000

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