FMO DATABASE

FMODB ID: 2248R

Calculation Name: 1C8B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1C8B

Chain ID: A

ChEMBL ID:

UniProt ID: P22321

Base Structure: X-ray

Registration Date: 2023-03-13

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	320
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4529290.634951
FMO2-HF: Nuclear repulsion	4405664.516764
FMO2-HF: Total energy	-123626.118187
FMO2-MP2: Total energy	-123985.975407

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(A:401:MET)

Summations of interaction energy for fragment #1(A:401:MET)

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.
-15.682	-19.851	13.482	-3.672	-5.641	0.028

Interaction energy analysis for fragmet #1(A:401:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.042 / q_NPA : -0.022

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	A	403	LYS	1	0.859	0.921	2.242	-16.379	-20.620	13.483	-3.667	-5.575	0.028
4	A	404	GLU	-1	-0.887	-0.950	5.327	-1.727	-1.655	-0.001	-0.005	-0.066	0.000
5	A	405	LEU	0	-0.047	-0.027	8.698	0.476	0.476	0.000	0.000	0.000	0.000
6	A	406	ASP	-1	-0.913	-0.943	11.531	1.031	1.031	0.000	0.000	0.000	0.000
7	A	407	LEU	0	-0.034	-0.011	13.192	-0.112	-0.112	0.000	0.000	0.000	0.000
8	A	408	SER	0	-0.037	-0.022	17.026	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	409	GLN	0	-0.028	-0.026	19.514	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	410	TYR	0	0.000	0.001	23.105	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	411	SER	0	0.065	0.024	25.659	0.019	0.019	0.000	0.000	0.000	0.000
12	A	412	VAL	0	-0.051	-0.035	27.550	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	413	ARG	1	0.842	0.893	31.321	-0.063	-0.063	0.000	0.000	0.000	0.000
14	A	414	THR	0	0.010	0.008	33.253	0.007	0.007	0.000	0.000	0.000	0.000
15	A	415	ASP	-1	-0.844	-0.897	34.603	0.060	0.060	0.000	0.000	0.000	0.000
16	A	416	LEU	0	0.108	0.057	37.768	0.007	0.007	0.000	0.000	0.000	0.000
17	A	417	ALA	0	0.009	0.001	40.881	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	418	VAL	0	0.042	0.025	44.333	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	419	GLU	-1	-0.752	-0.858	39.850	0.050	0.050	0.000	0.000	0.000	0.000
20	A	420	ALA	0	-0.001	0.003	41.530	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	421	LYS	1	0.827	0.914	42.509	-0.031	-0.031	0.000	0.000	0.000	0.000
22	A	422	ASP	-1	-0.893	-0.958	43.264	0.023	0.023	0.000	0.000	0.000	0.000
23	A	423	ILE	0	-0.016	-0.013	37.559	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	424	ALA	0	0.000	-0.001	41.298	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	425	LEU	0	-0.066	-0.017	43.396	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	426	GLU	-1	-0.956	-0.966	38.942	0.006	0.006	0.000	0.000	0.000	0.000
27	A	427	ASN	0	-0.074	-0.031	38.717	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	428	GLN	0	-0.002	-0.004	42.260	0.000	0.000	0.000	0.000	0.000	0.000
29	A	429	PRO	0	0.031	0.030	44.747	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	430	LYS	1	0.932	0.965	47.936	0.010	0.010	0.000	0.000	0.000	0.000
31	A	440	VAL	0	-0.015	-0.028	51.386	0.000	0.000	0.000	0.000	0.000	0.000
32	A	441	ILE	0	0.047	0.041	51.053	0.002	0.002	0.000	0.000	0.000	0.000
33	A	442	VAL	0	0.025	0.011	47.863	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	443	LYS	1	0.840	0.908	50.368	-0.028	-0.028	0.000	0.000	0.000	0.000
35	A	444	GLU	-1	-0.836	-0.958	47.693	0.040	0.040	0.000	0.000	0.000	0.000
36	A	445	LYS	1	0.802	0.890	51.832	-0.039	-0.039	0.000	0.000	0.000	0.000
37	A	446	GLU	-1	-0.790	-0.892	50.746	0.031	0.031	0.000	0.000	0.000	0.000
38	A	447	GLU	-1	-0.979	-0.992	53.887	0.026	0.026	0.000	0.000	0.000	0.000
39	A	448	GLN	0	-0.024	0.004	52.611	0.001	0.001	0.000	0.000	0.000	0.000
40	A	449	GLY	0	0.017	0.016	56.093	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	450	VAL	0	-0.038	-0.018	56.550	0.001	0.001	0.000	0.000	0.000	0.000
42	A	451	LYS	1	0.784	0.875	58.071	-0.035	-0.035	0.000	0.000	0.000	0.000
43	A	452	ILE	0	0.056	0.050	58.431	0.001	0.001	0.000	0.000	0.000	0.000
44	A	453	SER	0	-0.054	-0.045	55.798	0.000	0.000	0.000	0.000	0.000	0.000
45	A	454	MET	0	-0.014	0.054	51.567	0.000	0.000	0.000	0.000	0.000	0.000
46	A	455	VAL	0	-0.016	-0.007	52.459	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	456	GLU	-1	-0.693	-0.862	52.827	0.040	0.040	0.000	0.000	0.000	0.000
48	A	457	ILE	0	-0.011	-0.023	49.913	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	458	THR	0	0.022	0.022	52.408	0.005	0.005	0.000	0.000	0.000	0.000
50	A	459	GLU	-1	-0.812	-0.908	48.816	0.043	0.043	0.000	0.000	0.000	0.000
51	A	460	GLU	-1	-0.827	-0.881	51.606	0.045	0.045	0.000	0.000	0.000	0.000
52	A	461	GLY	0	0.059	0.003	49.671	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	462	ALA	0	0.002	-0.015	50.737	0.002	0.002	0.000	0.000	0.000	0.000
54	A	463	GLU	-1	-0.763	-0.928	48.680	0.059	0.059	0.000	0.000	0.000	0.000
55	A	464	ALA	0	-0.103	-0.060	48.871	0.001	0.001	0.000	0.000	0.000	0.000
56	A	465	ILE	0	-0.009	0.047	47.695	0.000	0.000	0.000	0.000	0.000	0.000
57	A	466	GLY	0	0.115	0.068	45.739	0.000	0.000	0.000	0.000	0.000	0.000
58	A	467	LYS	1	0.721	0.854	43.932	-0.059	-0.059	0.000	0.000	0.000	0.000
59	A	468	LYS	1	0.766	0.892	43.302	-0.028	-0.028	0.000	0.000	0.000	0.000
60	A	469	LYS	1	0.921	0.951	41.905	-0.053	-0.053	0.000	0.000	0.000	0.000
61	A	470	GLY	0	0.066	0.038	40.787	0.002	0.002	0.000	0.000	0.000	0.000
62	A	471	ARG	1	0.834	0.914	34.563	-0.105	-0.105	0.000	0.000	0.000	0.000
63	A	472	TYR	0	-0.019	-0.010	41.920	0.008	0.008	0.000	0.000	0.000	0.000
64	A	473	VAL	0	-0.095	-0.015	44.946	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	474	THR	0	0.062	0.027	48.691	0.001	0.001	0.000	0.000	0.000	0.000
66	A	475	LEU	0	-0.005	0.023	51.021	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	476	GLU	-1	-0.804	-0.933	46.078	0.070	0.070	0.000	0.000	0.000	0.000
68	A	477	SER	0	-0.021	-0.003	49.651	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	478	VAL	0	-0.007	-0.020	46.926	0.004	0.004	0.000	0.000	0.000	0.000
70	A	479	GLY	0	0.034	0.003	49.617	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	480	ILE	0	-0.063	-0.044	47.246	0.003	0.003	0.000	0.000	0.000	0.000
72	A	481	ARG	1	0.853	0.890	49.044	-0.036	-0.036	0.000	0.000	0.000	0.000
73	A	482	GLU	-1	-0.805	-0.890	47.890	0.033	0.033	0.000	0.000	0.000	0.000
74	A	483	GLN	0	-0.017	-0.020	46.093	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	484	ASP	-1	-0.915	-0.975	45.510	0.046	0.046	0.000	0.000	0.000	0.000
76	A	485	THR	0	-0.082	-0.036	46.817	0.001	0.001	0.000	0.000	0.000	0.000
77	A	486	GLU	-1	-0.784	-0.906	49.745	0.045	0.045	0.000	0.000	0.000	0.000
78	A	487	LYS	1	0.857	0.939	52.087	-0.043	-0.043	0.000	0.000	0.000	0.000
79	A	488	GLN	0	-0.088	-0.035	52.407	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	489	GLU	-1	-0.826	-0.924	49.613	0.050	0.050	0.000	0.000	0.000	0.000
81	A	490	GLU	-1	-0.863	-0.938	52.830	0.044	0.044	0.000	0.000	0.000	0.000
82	A	491	ALA	0	0.009	0.003	55.243	0.000	0.000	0.000	0.000	0.000	0.000
83	A	492	MET	0	-0.048	-0.024	48.655	0.000	0.000	0.000	0.000	0.000	0.000
84	A	493	GLU	-1	-0.935	-0.969	53.607	0.057	0.057	0.000	0.000	0.000	0.000
85	A	494	GLU	-1	-0.878	-0.922	54.446	0.039	0.039	0.000	0.000	0.000	0.000
86	A	495	VAL	0	-0.064	-0.042	55.638	0.000	0.000	0.000	0.000	0.000	0.000
87	A	496	PHE	0	-0.062	-0.019	50.334	0.001	0.001	0.000	0.000	0.000	0.000
88	A	497	ALA	0	0.046	0.017	54.408	0.002	0.002	0.000	0.000	0.000	0.000
89	A	498	LYS	1	0.763	0.892	56.833	-0.037	-0.037	0.000	0.000	0.000	0.000
90	A	499	GLU	-1	-0.864	-0.966	55.216	0.042	0.042	0.000	0.000	0.000	0.000
91	A	500	LEU	0	0.002	0.022	52.783	0.001	0.001	0.000	0.000	0.000	0.000
92	A	501	ASN	0	-0.005	0.012	55.618	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	502	PHE	0	-0.007	-0.015	58.963	0.000	0.000	0.000	0.000	0.000	0.000
94	A	503	PHE	0	-0.003	-0.008	52.272	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	504	ILE	0	0.012	0.014	55.364	0.001	0.001	0.000	0.000	0.000	0.000
96	A	505	LYS	1	0.880	0.938	57.486	-0.046	-0.046	0.000	0.000	0.000	0.000
97	A	506	SER	0	0.020	0.028	58.606	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	507	LEU	0	-0.095	-0.030	53.527	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	508	ASN	0	-0.147	-0.083	57.974	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	509	ILE	0	-0.025	0.005	55.757	0.001	0.001	0.000	0.000	0.000	0.000
101	A	510	PRO	0	-0.036	-0.031	60.185	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	511	ASP	-1	-0.787	-0.929	61.600	0.049	0.049	0.000	0.000	0.000	0.000
103	A	512	ASP	-1	-0.882	-0.949	62.291	0.056	0.056	0.000	0.000	0.000	0.000
104	A	513	ALA	0	-0.076	-0.025	58.891	0.000	0.000	0.000	0.000	0.000	0.000
105	A	514	SER	0	-0.020	-0.022	56.811	0.002	0.002	0.000	0.000	0.000	0.000
106	A	515	CYS	0	0.001	0.007	53.393	0.002	0.002	0.000	0.000	0.000	0.000
107	A	516	LEU	0	-0.049	-0.031	47.987	0.002	0.002	0.000	0.000	0.000	0.000
108	A	517	VAL	0	0.070	0.023	47.547	0.001	0.001	0.000	0.000	0.000	0.000
109	A	518	VAL	0	-0.035	-0.011	42.630	0.005	0.005	0.000	0.000	0.000	0.000
110	A	519	GLY	0	0.070	0.027	43.004	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	520	LEU	0	-0.085	-0.056	38.450	0.013	0.013	0.000	0.000	0.000	0.000
112	A	521	GLY	0	0.065	0.026	36.028	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	522	ASN	0	-0.124	-0.080	31.344	0.014	0.014	0.000	0.000	0.000	0.000
114	A	523	LEU	0	0.037	0.000	34.655	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	524	SER	0	-0.076	-0.020	30.676	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	525	VAL	0	-0.001	0.008	28.924	0.000	0.000	0.000	0.000	0.000	0.000
117	A	526	THR	0	0.055	0.024	31.444	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	527	PRO	0	0.018	0.008	32.096	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	528	ASP	-1	-0.843	-0.909	32.979	0.174	0.174	0.000	0.000	0.000	0.000
120	A	529	ALA	0	-0.038	-0.029	34.975	0.004	0.004	0.000	0.000	0.000	0.000
121	A	530	LEU	0	0.055	0.026	37.596	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	531	GLY	0	0.078	0.038	40.060	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	532	PRO	0	-0.117	-0.062	38.513	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	533	LYS	1	0.920	0.975	39.590	-0.122	-0.122	0.000	0.000	0.000	0.000
125	A	534	ALA	0	0.005	0.027	43.352	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	535	VAL	0	-0.031	-0.043	45.289	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	536	ASP	-1	-0.993	-0.978	45.270	0.103	0.103	0.000	0.000	0.000	0.000
128	A	537	ASN	0	-0.017	0.004	47.390	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	538	LEU	0	-0.035	-0.021	49.994	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	539	LEU	0	0.008	0.012	51.748	0.001	0.001	0.000	0.000	0.000	0.000
131	A	540	ILE	0	-0.080	-0.036	51.001	0.000	0.000	0.000	0.000	0.000	0.000
132	A	541	THR	0	0.031	-0.017	54.904	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	542	ARG	1	0.984	1.010	54.066	-0.086	-0.086	0.000	0.000	0.000	0.000
134	A	543	HIS	0	-0.014	-0.028	55.774	0.000	0.000	0.000	0.000	0.000	0.000
135	A	544	LEU	0	-0.007	-0.006	57.608	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	545	PHE	0	0.025	0.005	60.489	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	546	GLU	-1	-1.004	-0.995	57.800	0.074	0.074	0.000	0.000	0.000	0.000
138	A	547	LEU	0	-0.033	-0.031	57.435	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	548	GLN	0	-0.035	-0.020	61.665	0.000	0.000	0.000	0.000	0.000	0.000
140	A	549	PRO	0	-0.129	-0.025	64.603	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	550	GLU	-1	-0.886	-0.926	65.558	0.049	0.049	0.000	0.000	0.000	0.000
142	A	551	SER	0	-0.085	-0.063	66.226	0.002	0.002	0.000	0.000	0.000	0.000
143	A	552	VAL	0	-0.044	-0.021	65.931	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	553	GLN	0	-0.050	-0.032	65.490	0.000	0.000	0.000	0.000	0.000	0.000
145	A	554	ASP	-1	-0.897	-0.938	66.331	0.050	0.050	0.000	0.000	0.000	0.000
146	A	555	GLY	0	-0.001	0.002	66.878	0.000	0.000	0.000	0.000	0.000	0.000
147	A	556	PHE	0	-0.018	-0.021	62.154	0.001	0.001	0.000	0.000	0.000	0.000
148	A	557	ARG	1	0.906	0.967	57.816	-0.062	-0.062	0.000	0.000	0.000	0.000
149	A	558	PRO	0	-0.042	0.019	58.989	0.002	0.002	0.000	0.000	0.000	0.000
150	A	559	VAL	0	0.094	0.031	53.276	0.002	0.002	0.000	0.000	0.000	0.000
151	A	560	SER	0	-0.085	-0.046	51.883	0.001	0.001	0.000	0.000	0.000	0.000
152	A	561	ALA	0	0.089	0.046	48.458	0.000	0.000	0.000	0.000	0.000	0.000
153	A	562	ILE	0	-0.049	-0.001	43.710	0.003	0.003	0.000	0.000	0.000	0.000
154	A	563	VAL	0	0.067	0.031	40.019	0.001	0.001	0.000	0.000	0.000	0.000
155	A	564	PRO	0	-0.029	-0.008	38.579	0.006	0.006	0.000	0.000	0.000	0.000
156	A	565	GLY	0	0.038	0.020	35.746	0.008	0.008	0.000	0.000	0.000	0.000
157	A	566	VAL	0	0.027	0.003	35.540	0.013	0.013	0.000	0.000	0.000	0.000
158	A	567	MET	0	-0.074	-0.027	37.333	0.000	0.000	0.000	0.000	0.000	0.000
159	A	568	GLY	0	-0.024	0.005	33.275	0.006	0.006	0.000	0.000	0.000	0.000
160	A	569	MET	0	-0.046	-0.023	25.511	0.006	0.006	0.000	0.000	0.000	0.000
161	A	570	THR	0	0.030	0.003	31.236	0.006	0.006	0.000	0.000	0.000	0.000
162	A	571	GLY	0	-0.020	-0.008	30.811	0.004	0.004	0.000	0.000	0.000	0.000
163	A	572	ILE	0	-0.042	-0.016	31.829	0.000	0.000	0.000	0.000	0.000	0.000
164	A	573	GLU	-1	-0.925	-0.954	32.535	0.233	0.233	0.000	0.000	0.000	0.000
165	A	574	THR	0	0.012	-0.013	34.475	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	575	SER	0	0.058	0.017	36.499	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	576	ASP	-1	-0.786	-0.896	36.851	0.176	0.176	0.000	0.000	0.000	0.000
168	A	577	ILE	0	-0.094	-0.043	37.252	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	578	ILE	0	-0.059	-0.023	40.131	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	579	PHE	0	-0.010	0.021	42.097	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	580	GLY	0	0.017	-0.010	43.088	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	581	VAL	0	-0.043	-0.044	44.741	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	582	VAL	0	0.084	0.065	46.838	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	583	LYS	1	0.954	1.004	48.007	-0.116	-0.116	0.000	0.000	0.000	0.000
175	A	584	LYS	1	0.828	0.922	46.243	-0.126	-0.126	0.000	0.000	0.000	0.000
176	A	585	VAL	0	-0.047	-0.040	50.323	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	586	ASN	0	-0.042	-0.043	51.842	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	587	PRO	0	-0.094	-0.003	50.829	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	588	ASP	-1	-0.792	-0.900	54.101	0.069	0.069	0.000	0.000	0.000	0.000
180	A	589	PHE	0	-0.045	-0.028	52.984	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	590	ILE	0	-0.022	-0.003	46.681	0.000	0.000	0.000	0.000	0.000	0.000
182	A	591	ILE	0	0.044	0.016	48.917	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	592	ALA	0	-0.052	-0.024	43.380	0.003	0.003	0.000	0.000	0.000	0.000
184	A	593	ILE	0	0.035	0.031	43.287	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	594	ASP	-1	-0.879	-0.962	37.925	0.145	0.145	0.000	0.000	0.000	0.000
186	A	595	ALA	0	0.014	-0.003	37.088	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	596	LEU	0	-0.034	-0.031	37.024	0.008	0.008	0.000	0.000	0.000	0.000
188	A	597	ALA	0	0.048	0.023	33.864	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	598	ALA	0	0.022	0.007	35.739	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	599	ARG	1	0.847	0.906	35.893	-0.025	-0.025	0.000	0.000	0.000	0.000
191	A	600	SER	0	-0.089	-0.041	36.722	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	601	ILE	0	0.037	-0.005	34.983	0.002	0.002	0.000	0.000	0.000	0.000
193	A	602	GLU	-1	-0.933	-0.959	38.652	0.021	0.021	0.000	0.000	0.000	0.000
194	A	603	ARG	1	0.875	0.966	41.623	-0.039	-0.039	0.000	0.000	0.000	0.000
195	A	604	VAL	0	-0.004	0.012	37.393	0.007	0.007	0.000	0.000	0.000	0.000
196	A	605	ASN	0	-0.010	-0.005	38.835	0.001	0.001	0.000	0.000	0.000	0.000
197	A	606	ALA	0	0.084	0.033	42.197	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	607	THR	0	-0.064	-0.026	43.555	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	608	ILE	0	0.037	0.025	44.743	0.006	0.006	0.000	0.000	0.000	0.000
200	A	609	GLN	0	-0.021	-0.029	44.249	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	610	ILE	0	0.051	0.037	46.504	0.006	0.006	0.000	0.000	0.000	0.000
202	A	611	SER	0	-0.025	-0.017	46.699	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	612	ASP	-1	-0.847	-0.930	48.942	0.068	0.068	0.000	0.000	0.000	0.000
204	A	613	SER	0	-0.088	-0.041	45.301	0.002	0.002	0.000	0.000	0.000	0.000
205	A	614	GLY	0	0.069	0.025	45.556	0.003	0.003	0.000	0.000	0.000	0.000
206	A	615	ILE	0	-0.021	-0.014	39.101	0.000	0.000	0.000	0.000	0.000	0.000
207	A	616	HIS	0	0.039	0.004	39.196	0.002	0.002	0.000	0.000	0.000	0.000
208	A	617	PRO	0	-0.024	-0.023	35.528	0.004	0.004	0.000	0.000	0.000	0.000
209	A	618	GLY	0	-0.077	-0.058	33.647	0.009	0.009	0.000	0.000	0.000	0.000
210	A	619	SER	0	-0.048	-0.039	33.452	-0.012	-0.012	0.000	0.000	0.000	0.000
211	A	620	GLY	0	0.075	0.074	33.314	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	621	VAL	0	-0.018	0.006	26.905	0.004	0.004	0.000	0.000	0.000	0.000
213	A	622	GLY	0	0.042	-0.007	29.788	-0.012	-0.012	0.000	0.000	0.000	0.000
214	A	623	ASN	0	-0.116	-0.051	28.572	-0.019	-0.019	0.000	0.000	0.000	0.000
215	A	624	LYS	1	0.962	1.014	31.328	-0.154	-0.154	0.000	0.000	0.000	0.000
216	A	625	ARG	1	0.952	0.967	31.842	-0.213	-0.213	0.000	0.000	0.000	0.000
217	A	626	LYS	1	0.865	0.925	36.421	-0.135	-0.135	0.000	0.000	0.000	0.000
218	A	627	GLU	-1	-0.838	-0.918	39.838	0.124	0.124	0.000	0.000	0.000	0.000
219	A	628	ILE	0	-0.015	0.010	42.454	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	629	SER	0	0.098	0.076	45.599	0.002	0.002	0.000	0.000	0.000	0.000
221	A	630	TYR	0	-0.050	-0.048	46.058	0.001	0.001	0.000	0.000	0.000	0.000
222	A	631	GLU	-1	-0.925	-0.945	41.305	0.134	0.134	0.000	0.000	0.000	0.000
223	A	632	THR	0	0.043	0.019	45.166	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	633	LEU	0	-0.075	-0.018	39.861	0.001	0.001	0.000	0.000	0.000	0.000
225	A	643	PRO	0	-0.054	-0.045	47.875	0.000	0.000	0.000	0.000	0.000	0.000
226	A	644	THR	0	-0.048	-0.022	49.885	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	645	VAL	0	0.049	0.014	50.654	0.003	0.003	0.000	0.000	0.000	0.000
228	A	646	VAL	0	-0.019	-0.011	46.122	0.002	0.002	0.000	0.000	0.000	0.000
229	A	647	ASP	-1	-0.876	-0.939	49.201	0.069	0.069	0.000	0.000	0.000	0.000
230	A	648	ALA	0	-0.054	-0.031	44.797	0.006	0.006	0.000	0.000	0.000	0.000
231	A	649	VAL	0	0.045	0.036	46.691	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	650	SER	0	-0.057	-0.053	41.739	0.006	0.006	0.000	0.000	0.000	0.000
233	A	651	ILE	0	0.037	0.013	41.708	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	652	THR	0	-0.085	-0.039	39.032	0.008	0.008	0.000	0.000	0.000	0.000
235	A	653	SER	0	0.044	0.028	36.500	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	654	ASP	-1	-0.821	-0.966	32.273	0.130	0.130	0.000	0.000	0.000	0.000
237	A	655	THR	0	-0.089	-0.010	33.126	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	656	ILE	0	0.007	-0.009	28.567	0.003	0.003	0.000	0.000	0.000	0.000
239	A	657	ASP	-1	-0.812	-0.901	26.394	0.065	0.065	0.000	0.000	0.000	0.000
240	A	658	PHE	0	-0.093	-0.044	27.919	-0.010	-0.010	0.000	0.000	0.000	0.000
241	A	659	ILE	0	0.016	-0.006	26.621	-0.013	-0.013	0.000	0.000	0.000	0.000
242	A	660	LEU	0	0.014	0.013	30.532	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	661	LYS	1	0.912	0.960	27.898	0.076	0.076	0.000	0.000	0.000	0.000
244	A	662	HIS	0	-0.008	-0.023	32.963	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	663	PHE	0	0.043	0.039	35.819	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	664	GLY	0	0.078	0.039	35.844	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	665	ARG	1	0.816	0.897	31.559	0.085	0.085	0.000	0.000	0.000	0.000
248	A	666	GLU	-1	-0.812	-0.912	37.315	-0.032	-0.032	0.000	0.000	0.000	0.000
249	A	667	MET	0	0.001	-0.009	39.057	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	668	LYS	1	0.721	0.850	37.792	0.072	0.072	0.000	0.000	0.000	0.000
251	A	669	GLU	-1	-0.869	-0.913	40.170	-0.067	-0.067	0.000	0.000	0.000	0.000
252	A	670	GLN	0	-0.093	-0.030	43.551	0.003	0.003	0.000	0.000	0.000	0.000
253	A	671	GLY	0	-0.022	-0.004	42.665	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	705	LEU	0	-0.008	-0.015	43.123	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	706	GLY	0	0.011	0.017	40.058	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	707	MET	0	-0.007	-0.016	40.017	0.007	0.007	0.000	0.000	0.000	0.000
257	A	708	ILE	0	0.034	-0.001	40.037	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	709	GLY	0	0.087	0.065	37.005	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	710	THR	0	-0.001	-0.012	36.380	0.000	0.000	0.000	0.000	0.000	0.000
260	A	711	LEU	0	0.002	-0.001	37.834	0.007	0.007	0.000	0.000	0.000	0.000
261	A	712	PRO	0	-0.098	-0.011	32.733	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	713	ASP	-1	-0.814	-0.926	32.512	-0.061	-0.061	0.000	0.000	0.000	0.000
263	A	714	GLU	-1	-0.796	-0.878	29.329	0.004	0.004	0.000	0.000	0.000	0.000
264	A	715	GLU	-1	-0.981	-0.993	27.644	-0.124	-0.124	0.000	0.000	0.000	0.000
265	A	716	LYS	1	0.949	0.967	27.103	0.015	0.015	0.000	0.000	0.000	0.000
266	A	717	ARG	1	0.772	0.896	26.270	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	718	ARG	1	0.884	0.927	19.150	0.156	0.156	0.000	0.000	0.000	0.000
268	A	719	LEU	0	0.006	-0.012	23.038	-0.013	-0.013	0.000	0.000	0.000	0.000
269	A	720	ILE	0	0.005	-0.041	24.515	-0.013	-0.013	0.000	0.000	0.000	0.000
270	A	721	HIS	0	0.014	0.020	17.134	-0.020	-0.020	0.000	0.000	0.000	0.000
271	A	722	GLU	-1	-0.837	-0.897	19.578	-0.225	-0.225	0.000	0.000	0.000	0.000
272	A	723	VAL	0	-0.136	-0.062	20.551	-0.015	-0.015	0.000	0.000	0.000	0.000
273	A	724	LEU	0	-0.042	-0.017	22.307	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	725	ALA	0	-0.014	0.009	17.855	0.023	0.023	0.000	0.000	0.000	0.000
275	A	726	PRO	0	-0.031	-0.029	14.314	0.021	0.021	0.000	0.000	0.000	0.000
276	A	727	LEU	0	-0.001	0.001	16.052	0.008	0.008	0.000	0.000	0.000	0.000
277	A	728	GLY	0	0.092	0.060	18.389	-0.013	-0.013	0.000	0.000	0.000	0.000
278	A	729	HIS	0	-0.079	-0.051	21.185	-0.011	-0.011	0.000	0.000	0.000	0.000
279	A	730	ASN	0	-0.081	-0.046	19.535	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	731	LEU	0	0.012	0.034	22.094	0.024	0.024	0.000	0.000	0.000	0.000
281	A	732	MET	0	-0.007	0.007	24.600	-0.013	-0.013	0.000	0.000	0.000	0.000
282	A	733	VAL	0	0.001	0.002	28.079	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	734	THR	0	0.012	0.017	30.762	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	735	PRO	0	-0.019	0.000	33.455	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	736	LYS	1	0.959	0.957	32.089	-0.038	-0.038	0.000	0.000	0.000	0.000
286	A	737	GLU	-1	-0.938	-0.951	35.034	0.058	0.058	0.000	0.000	0.000	0.000
287	A	738	VAL	0	-0.025	-0.019	34.223	0.000	0.000	0.000	0.000	0.000	0.000
288	A	739	ASP	-1	-0.883	-0.945	37.360	0.093	0.093	0.000	0.000	0.000	0.000
289	A	740	MET	0	0.032	-0.006	38.870	0.001	0.001	0.000	0.000	0.000	0.000
290	A	741	PHE	0	0.016	0.031	39.736	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	742	ILE	0	-0.066	-0.021	37.848	0.000	0.000	0.000	0.000	0.000	0.000
292	A	743	GLU	-1	-0.899	-0.968	41.293	0.098	0.098	0.000	0.000	0.000	0.000
293	A	744	ASP	-1	-0.839	-0.893	44.017	0.063	0.063	0.000	0.000	0.000	0.000
294	A	745	MET	0	-0.026	0.002	43.427	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	746	ALA	0	-0.052	-0.041	43.693	0.000	0.000	0.000	0.000	0.000	0.000
296	A	747	ASN	0	-0.056	-0.051	45.500	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	748	VAL	0	0.028	0.046	48.677	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	749	VAL	0	-0.034	-0.032	45.726	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	750	ALA	0	0.004	0.000	48.978	0.000	0.000	0.000	0.000	0.000	0.000
300	A	751	GLY	0	0.011	0.010	50.530	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	752	GLY	0	0.059	0.011	53.023	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	753	LEU	0	-0.009	-0.010	50.264	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	754	ASN	0	-0.067	-0.024	53.275	0.002	0.002	0.000	0.000	0.000	0.000
304	A	755	ALA	0	0.076	0.046	56.203	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	756	ALA	0	-0.039	-0.011	55.959	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	757	LEU	0	-0.104	-0.022	57.295	0.000	0.000	0.000	0.000	0.000	0.000
307	A	758	HIS	0	-0.022	-0.040	60.614	0.000	0.000	0.000	0.000	0.000	0.000
308	A	759	HIS	0	-0.038	-0.021	61.737	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	760	GLU	-1	-0.870	-0.917	60.270	0.047	0.047	0.000	0.000	0.000	0.000
310	A	761	VAL	0	-0.074	-0.044	62.838	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	762	ASP	-1	-0.783	-0.914	66.576	0.034	0.034	0.000	0.000	0.000	0.000
312	A	763	GLN	0	-0.122	-0.061	68.979	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	764	GLU	-1	-0.986	-0.979	69.587	0.026	0.026	0.000	0.000	0.000	0.000
314	A	765	ASN	0	-0.079	-0.048	66.033	0.000	0.000	0.000	0.000	0.000	0.000
315	A	766	PHE	0	0.019	0.020	63.983	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	767	GLY	0	-0.068	-0.029	66.235	0.001	0.001	0.000	0.000	0.000	0.000
317	A	768	ALA	0	0.011	0.012	62.079	0.000	0.000	0.000	0.000	0.000	0.000
318	A	769	TYR	0	-0.017	-0.010	58.481	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	770	THR	0	0.026	-0.015	62.347	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	771	HIS	0	-0.050	0.004	65.120	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:401:MET)