FMO DATABASE

FMODB ID: M34YZ

Calculation Name: 3K8P-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3K8P

Chain ID: C

ChEMBL ID:

UniProt ID: Q12745

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	295
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4149194.669981
FMO2-HF: Nuclear repulsion	4027744.559246
FMO2-HF: Total energy	-121450.110735
FMO2-MP2: Total energy	-121808.187322

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:333:ASN)

Summations of interaction energy for fragment #1(C:333:ASN)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-8.454	-4.939	4.525	-3.09	-4.951	-0.013

Interaction energy analysis for fragmet #1(C:333:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.000

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	335	TYR	0	0.026	0.008	3.402	-3.809	-0.943	0.103	-1.360	-1.609	0.006
4	C	336	THR	0	-0.006	-0.011	2.195	-4.226	-4.202	4.423	-1.557	-2.891	-0.019
5	C	337	THR	0	0.010	0.014	4.076	0.368	0.816	0.000	-0.144	-0.304	0.000
6	C	338	LEU	0	0.007	0.009	6.451	-0.184	-0.184	0.000	0.000	0.000	0.000
7	C	339	LYS	1	0.965	0.972	6.935	-0.795	-0.795	0.000	0.000	0.000	0.000
8	C	340	PHE	0	0.047	0.019	8.198	-0.059	-0.059	0.000	0.000	0.000	0.000
9	C	341	GLU	-1	-0.743	-0.861	10.072	0.717	0.717	0.000	0.000	0.000	0.000
10	C	342	SER	0	-0.047	0.002	11.782	-0.110	-0.110	0.000	0.000	0.000	0.000
11	C	343	MET	0	-0.027	0.008	12.771	-0.093	-0.093	0.000	0.000	0.000	0.000
12	C	344	MET	0	0.027	0.011	14.020	-0.047	-0.047	0.000	0.000	0.000	0.000
13	C	345	GLN	0	-0.048	-0.035	15.041	-0.090	-0.090	0.000	0.000	0.000	0.000
14	C	346	GLN	0	-0.011	-0.008	17.073	-0.063	-0.063	0.000	0.000	0.000	0.000
15	C	347	ARG	1	0.892	0.958	17.632	-0.377	-0.377	0.000	0.000	0.000	0.000
16	C	348	VAL	0	0.004	-0.003	20.362	-0.029	-0.029	0.000	0.000	0.000	0.000
17	C	349	ILE	0	-0.020	-0.015	20.773	-0.026	-0.026	0.000	0.000	0.000	0.000
18	C	350	GLN	0	0.052	0.048	22.768	0.001	0.001	0.000	0.000	0.000	0.000
19	C	351	ILE	0	0.018	0.000	24.054	-0.015	-0.015	0.000	0.000	0.000	0.000
20	C	352	ARG	1	0.895	0.939	24.662	-0.230	-0.230	0.000	0.000	0.000	0.000
21	C	353	SER	0	-0.039	-0.017	26.974	-0.012	-0.012	0.000	0.000	0.000	0.000
22	C	354	ILE	0	-0.086	-0.021	28.909	-0.006	-0.006	0.000	0.000	0.000	0.000
23	C	355	PRO	0	0.012	0.015	31.594	-0.002	-0.002	0.000	0.000	0.000	0.000
24	C	356	GLU	-1	-0.756	-0.851	35.202	0.117	0.117	0.000	0.000	0.000	0.000
25	C	357	GLU	-1	-0.832	-0.935	37.398	0.105	0.105	0.000	0.000	0.000	0.000
26	C	358	GLU	-1	-0.806	-0.894	34.487	0.136	0.136	0.000	0.000	0.000	0.000
27	C	359	TYR	0	-0.069	-0.046	31.553	0.006	0.006	0.000	0.000	0.000	0.000
28	C	360	HIS	0	-0.078	-0.043	38.094	-0.006	-0.006	0.000	0.000	0.000	0.000
29	C	361	GLU	-1	-0.946	-0.948	41.637	0.084	0.084	0.000	0.000	0.000	0.000
30	C	362	LEU	0	-0.022	-0.017	41.469	0.005	0.005	0.000	0.000	0.000	0.000
31	C	363	VAL	0	-0.022	-0.010	39.885	-0.003	-0.003	0.000	0.000	0.000	0.000
32	C	364	SER	0	-0.014	-0.008	42.688	0.002	0.002	0.000	0.000	0.000	0.000
33	C	365	VAL	0	-0.007	0.008	38.415	0.001	0.001	0.000	0.000	0.000	0.000
34	C	366	GLN	0	0.008	-0.001	39.280	-0.001	-0.001	0.000	0.000	0.000	0.000
35	C	424	PRO	0	-0.005	-0.028	45.648	0.000	0.000	0.000	0.000	0.000	0.000
36	C	425	ILE	0	-0.010	0.031	40.870	-0.002	-0.002	0.000	0.000	0.000	0.000
37	C	426	GLN	0	-0.023	-0.028	43.443	-0.001	-0.001	0.000	0.000	0.000	0.000
38	C	427	VAL	0	-0.007	-0.002	38.038	0.001	0.001	0.000	0.000	0.000	0.000
39	C	428	SER	0	0.008	-0.034	37.983	-0.006	-0.006	0.000	0.000	0.000	0.000
40	C	429	VAL	0	-0.022	-0.007	37.200	0.006	0.006	0.000	0.000	0.000	0.000
41	C	430	PHE	0	0.012	0.006	32.463	0.007	0.007	0.000	0.000	0.000	0.000
42	C	431	VAL	0	-0.002	0.015	32.742	0.012	0.012	0.000	0.000	0.000	0.000
43	C	432	GLN	0	0.037	0.008	32.212	0.009	0.009	0.000	0.000	0.000	0.000
44	C	433	SER	0	-0.056	-0.061	30.759	0.008	0.008	0.000	0.000	0.000	0.000
45	C	434	ALA	0	-0.006	-0.002	28.415	0.014	0.014	0.000	0.000	0.000	0.000
46	C	435	ALA	0	0.048	0.025	27.292	0.019	0.019	0.000	0.000	0.000	0.000
47	C	436	LYS	1	0.887	0.952	26.745	-0.142	-0.142	0.000	0.000	0.000	0.000
48	C	437	VAL	0	-0.013	0.002	23.157	0.018	0.018	0.000	0.000	0.000	0.000
49	C	438	PHE	0	0.014	-0.014	22.339	0.033	0.033	0.000	0.000	0.000	0.000
50	C	439	THR	0	-0.010	-0.005	22.180	0.019	0.019	0.000	0.000	0.000	0.000
51	C	440	GLU	-1	-0.894	-0.946	20.099	0.289	0.289	0.000	0.000	0.000	0.000
52	C	441	PHE	0	-0.030	-0.020	15.462	0.042	0.042	0.000	0.000	0.000	0.000
53	C	442	GLU	-1	-0.746	-0.826	16.902	0.443	0.443	0.000	0.000	0.000	0.000
54	C	443	GLN	0	0.016	-0.004	17.132	0.010	0.010	0.000	0.000	0.000	0.000
55	C	444	GLY	0	0.019	0.007	15.428	0.004	0.004	0.000	0.000	0.000	0.000
56	C	445	CYS	0	-0.110	-0.064	12.776	0.083	0.083	0.000	0.000	0.000	0.000
57	C	446	ASP	-1	-0.811	-0.891	12.644	0.384	0.384	0.000	0.000	0.000	0.000
58	C	447	THR	0	-0.092	-0.037	12.876	-0.031	-0.031	0.000	0.000	0.000	0.000
59	C	448	ILE	0	-0.125	-0.074	6.462	-0.007	-0.007	0.000	0.000	0.000	0.000
60	C	449	GLY	0	0.009	0.014	9.804	0.055	0.055	0.000	0.000	0.000	0.000
61	C	450	ARG	1	0.911	0.945	10.993	-0.429	-0.429	0.000	0.000	0.000	0.000
62	C	451	SER	0	-0.084	-0.036	10.140	-0.088	-0.088	0.000	0.000	0.000	0.000
63	C	452	LYS	1	0.882	0.924	3.789	0.658	0.835	-0.001	-0.029	-0.147	0.000
64	C	453	VAL	0	0.041	0.019	6.057	0.436	0.436	0.000	0.000	0.000	0.000
65	C	454	GLU	-1	-0.758	-0.889	8.700	0.833	0.833	0.000	0.000	0.000	0.000
66	C	455	SER	0	-0.052	-0.015	5.843	-0.441	-0.441	0.000	0.000	0.000	0.000
67	C	456	ILE	0	0.000	-0.003	7.554	-0.141	-0.141	0.000	0.000	0.000	0.000
68	C	457	TYR	0	-0.042	-0.031	10.311	-0.216	-0.216	0.000	0.000	0.000	0.000
69	C	458	LEU	0	0.045	0.026	13.164	-0.080	-0.080	0.000	0.000	0.000	0.000
70	C	459	TYR	0	0.036	0.012	12.475	-0.055	-0.055	0.000	0.000	0.000	0.000
71	C	460	LYS	1	0.829	0.884	11.721	-0.907	-0.907	0.000	0.000	0.000	0.000
72	C	461	PHE	0	0.047	0.029	15.312	-0.065	-0.065	0.000	0.000	0.000	0.000
73	C	462	ASN	0	0.047	0.011	18.069	-0.053	-0.053	0.000	0.000	0.000	0.000
74	C	463	LEU	0	-0.020	0.010	16.556	-0.044	-0.044	0.000	0.000	0.000	0.000
75	C	464	LEU	0	0.002	0.003	19.047	-0.038	-0.038	0.000	0.000	0.000	0.000
76	C	465	GLN	0	0.039	0.014	20.756	-0.059	-0.059	0.000	0.000	0.000	0.000
77	C	466	THR	0	0.008	-0.011	22.780	-0.033	-0.033	0.000	0.000	0.000	0.000
78	C	467	ALA	0	-0.038	-0.016	22.521	-0.023	-0.023	0.000	0.000	0.000	0.000
79	C	468	PHE	0	0.033	0.010	24.483	-0.019	-0.019	0.000	0.000	0.000	0.000
80	C	469	PHE	0	0.044	0.020	26.478	-0.017	-0.017	0.000	0.000	0.000	0.000
81	C	470	ALA	0	-0.018	0.007	27.570	-0.016	-0.016	0.000	0.000	0.000	0.000
82	C	471	MET	0	-0.048	-0.035	26.606	-0.005	-0.005	0.000	0.000	0.000	0.000
83	C	472	VAL	0	0.016	0.010	29.919	-0.010	-0.010	0.000	0.000	0.000	0.000
84	C	473	SER	0	-0.032	-0.027	32.286	-0.012	-0.012	0.000	0.000	0.000	0.000
85	C	474	GLU	-1	-0.954	-0.965	33.389	0.113	0.113	0.000	0.000	0.000	0.000
86	C	475	LYS	1	0.754	0.872	33.036	-0.130	-0.130	0.000	0.000	0.000	0.000
87	C	476	VAL	0	0.004	0.005	36.022	-0.006	-0.006	0.000	0.000	0.000	0.000
88	C	477	ASN	0	-0.002	-0.004	38.613	-0.003	-0.003	0.000	0.000	0.000	0.000
89	C	478	ASP	-1	-0.762	-0.814	41.955	0.079	0.079	0.000	0.000	0.000	0.000
90	C	479	TRP	0	0.058	0.007	40.061	0.005	0.005	0.000	0.000	0.000	0.000
91	C	480	THR	0	-0.072	-0.062	40.361	0.003	0.003	0.000	0.000	0.000	0.000
92	C	481	GLN	0	-0.001	0.000	40.878	-0.004	-0.004	0.000	0.000	0.000	0.000
93	C	482	LEU	0	0.034	0.027	34.291	0.004	0.004	0.000	0.000	0.000	0.000
94	C	483	TYR	0	-0.002	-0.003	36.409	0.006	0.006	0.000	0.000	0.000	0.000
95	C	484	LYS	1	0.822	0.911	37.045	-0.083	-0.083	0.000	0.000	0.000	0.000
96	C	485	ASP	-1	-0.732	-0.853	35.975	0.118	0.118	0.000	0.000	0.000	0.000
97	C	486	VAL	0	-0.022	-0.030	31.121	0.009	0.009	0.000	0.000	0.000	0.000
98	C	487	ARG	1	0.859	0.915	32.835	-0.095	-0.095	0.000	0.000	0.000	0.000
99	C	488	TYR	0	-0.049	-0.027	34.208	-0.001	-0.001	0.000	0.000	0.000	0.000
100	C	489	LEU	0	0.011	0.014	29.534	0.005	0.005	0.000	0.000	0.000	0.000
101	C	490	TYR	0	-0.024	0.008	29.794	0.007	0.007	0.000	0.000	0.000	0.000
102	C	491	THR	0	-0.058	-0.044	30.933	-0.005	-0.005	0.000	0.000	0.000	0.000
103	C	492	GLU	-1	-0.898	-0.928	31.377	0.150	0.150	0.000	0.000	0.000	0.000
104	C	493	ASN	0	-0.008	-0.015	24.698	0.008	0.008	0.000	0.000	0.000	0.000
105	C	494	PRO	0	0.046	0.019	28.026	0.012	0.012	0.000	0.000	0.000	0.000
106	C	495	LYS	1	0.800	0.888	19.471	-0.356	-0.356	0.000	0.000	0.000	0.000
107	C	496	LEU	0	-0.051	-0.013	23.797	0.026	0.026	0.000	0.000	0.000	0.000
108	C	497	LEU	0	0.024	-0.005	24.147	-0.015	-0.015	0.000	0.000	0.000	0.000
109	C	498	GLN	0	-0.005	-0.013	23.411	-0.022	-0.022	0.000	0.000	0.000	0.000
110	C	499	LEU	0	-0.006	0.003	25.612	-0.014	-0.014	0.000	0.000	0.000	0.000
111	C	500	MET	0	0.014	0.010	28.420	-0.016	-0.016	0.000	0.000	0.000	0.000
112	C	501	GLU	-1	-0.844	-0.872	26.965	0.160	0.160	0.000	0.000	0.000	0.000
113	C	502	LEU	0	-0.071	-0.026	26.328	-0.011	-0.011	0.000	0.000	0.000	0.000
114	C	503	ASN	0	0.005	-0.022	30.465	-0.014	-0.014	0.000	0.000	0.000	0.000
115	C	504	SER	0	-0.034	-0.023	32.994	-0.011	-0.011	0.000	0.000	0.000	0.000
116	C	505	ARG	1	0.890	0.915	28.077	-0.169	-0.169	0.000	0.000	0.000	0.000
117	C	506	ARG	1	0.871	0.944	33.566	-0.134	-0.134	0.000	0.000	0.000	0.000
118	C	507	LEU	0	0.020	0.011	36.226	-0.007	-0.007	0.000	0.000	0.000	0.000
119	C	508	ASP	-1	-0.897	-0.953	37.854	0.088	0.088	0.000	0.000	0.000	0.000
120	C	509	LEU	0	-0.060	-0.019	36.965	-0.007	-0.007	0.000	0.000	0.000	0.000
121	C	510	ASN	0	0.008	-0.012	39.714	-0.003	-0.003	0.000	0.000	0.000	0.000
122	C	511	LEU	0	0.028	0.011	42.249	-0.006	-0.006	0.000	0.000	0.000	0.000
123	C	512	ASN	0	0.011	0.006	40.872	-0.008	-0.008	0.000	0.000	0.000	0.000
124	C	513	LEU	0	-0.016	-0.001	42.325	-0.005	-0.005	0.000	0.000	0.000	0.000
125	C	514	ILE	0	0.004	0.014	45.692	-0.004	-0.004	0.000	0.000	0.000	0.000
126	C	515	LYS	1	0.907	0.951	44.074	-0.073	-0.073	0.000	0.000	0.000	0.000
127	C	516	LYS	1	0.966	0.987	45.953	-0.060	-0.060	0.000	0.000	0.000	0.000
128	C	517	THR	0	-0.052	-0.026	49.279	-0.003	-0.003	0.000	0.000	0.000	0.000
129	C	518	ILE	0	0.012	-0.002	51.791	-0.002	-0.002	0.000	0.000	0.000	0.000
130	C	519	TYR	0	0.039	0.018	51.713	-0.002	-0.002	0.000	0.000	0.000	0.000
131	C	520	LYS	1	0.787	0.882	53.375	-0.040	-0.040	0.000	0.000	0.000	0.000
132	C	521	LEU	0	0.022	0.012	55.092	-0.002	-0.002	0.000	0.000	0.000	0.000
133	C	522	VAL	0	0.021	0.009	57.176	-0.002	-0.002	0.000	0.000	0.000	0.000
134	C	523	ASN	0	-0.024	-0.021	55.454	-0.003	-0.003	0.000	0.000	0.000	0.000
135	C	524	ASP	-1	-0.812	-0.885	58.715	0.035	0.035	0.000	0.000	0.000	0.000
136	C	525	GLN	0	0.020	0.022	60.786	-0.001	-0.001	0.000	0.000	0.000	0.000
137	C	526	LEU	0	0.001	-0.006	60.518	-0.001	-0.001	0.000	0.000	0.000	0.000
138	C	527	GLN	0	-0.057	-0.021	62.570	0.000	0.000	0.000	0.000	0.000	0.000
139	C	528	GLU	-1	-0.770	-0.868	64.499	0.024	0.024	0.000	0.000	0.000	0.000
140	C	529	LEU	0	-0.080	-0.046	66.605	-0.001	-0.001	0.000	0.000	0.000	0.000
141	C	530	LYS	1	0.860	0.941	63.441	-0.027	-0.027	0.000	0.000	0.000	0.000
142	C	531	ASP	-1	-0.861	-0.920	67.177	0.023	0.023	0.000	0.000	0.000	0.000
143	C	532	ASN	0	-0.078	-0.046	70.242	-0.002	-0.002	0.000	0.000	0.000	0.000
144	C	533	GLU	-1	-0.785	-0.832	72.576	0.020	0.020	0.000	0.000	0.000	0.000
145	C	534	ARG	1	0.924	0.955	73.909	-0.018	-0.018	0.000	0.000	0.000	0.000
146	C	535	THR	0	-0.106	-0.068	75.615	0.000	0.000	0.000	0.000	0.000	0.000
147	C	536	PRO	0	0.034	0.052	70.556	0.000	0.000	0.000	0.000	0.000	0.000
148	C	537	ASP	-1	-0.851	-0.928	68.710	0.029	0.029	0.000	0.000	0.000	0.000
149	C	538	TRP	0	0.006	-0.002	67.238	0.001	0.001	0.000	0.000	0.000	0.000
150	C	539	ASP	-1	-0.892	-0.912	65.424	0.034	0.034	0.000	0.000	0.000	0.000
151	C	540	ILE	0	0.028	0.007	61.308	0.002	0.002	0.000	0.000	0.000	0.000
152	C	541	THR	0	0.019	-0.022	62.220	0.002	0.002	0.000	0.000	0.000	0.000
153	C	542	ILE	0	-0.036	-0.024	63.544	0.002	0.002	0.000	0.000	0.000	0.000
154	C	543	SER	0	-0.057	-0.057	64.675	0.001	0.001	0.000	0.000	0.000	0.000
155	C	544	SER	0	-0.041	-0.010	59.727	0.002	0.002	0.000	0.000	0.000	0.000
156	C	545	LEU	0	-0.015	-0.003	57.594	0.002	0.002	0.000	0.000	0.000	0.000
157	C	546	LEU	0	0.018	0.003	58.896	0.002	0.002	0.000	0.000	0.000	0.000
158	C	547	PRO	0	-0.058	-0.025	60.272	0.002	0.002	0.000	0.000	0.000	0.000
159	C	548	TYR	0	0.053	0.025	50.432	0.002	0.002	0.000	0.000	0.000	0.000
160	C	549	LEU	0	0.004	-0.001	55.125	0.003	0.003	0.000	0.000	0.000	0.000
161	C	550	LYS	1	0.908	0.948	55.919	-0.038	-0.038	0.000	0.000	0.000	0.000
162	C	551	LYS	1	0.913	0.958	57.243	-0.043	-0.043	0.000	0.000	0.000	0.000
163	C	552	THR	0	-0.023	0.000	51.596	0.001	0.001	0.000	0.000	0.000	0.000
164	C	553	ALA	0	0.003	0.020	50.964	0.003	0.003	0.000	0.000	0.000	0.000
165	C	554	LEU	0	0.025	0.011	50.838	0.003	0.003	0.000	0.000	0.000	0.000
166	C	555	PRO	0	-0.014	-0.008	51.988	0.002	0.002	0.000	0.000	0.000	0.000
167	C	556	THR	0	-0.041	-0.029	46.887	0.003	0.003	0.000	0.000	0.000	0.000
168	C	557	LEU	0	0.029	0.002	46.098	0.004	0.004	0.000	0.000	0.000	0.000
169	C	558	TYR	0	-0.034	-0.025	47.880	0.002	0.002	0.000	0.000	0.000	0.000
170	C	559	LYS	1	0.825	0.909	46.857	-0.075	-0.075	0.000	0.000	0.000	0.000
171	C	560	LEU	0	0.017	0.020	42.269	0.004	0.004	0.000	0.000	0.000	0.000
172	C	561	GLU	-1	-0.812	-0.892	44.118	0.092	0.092	0.000	0.000	0.000	0.000
173	C	562	ASP	-1	-0.832	-0.899	43.566	0.078	0.078	0.000	0.000	0.000	0.000
174	C	563	ASN	0	0.034	-0.009	45.937	-0.002	-0.002	0.000	0.000	0.000	0.000
175	C	564	THR	0	-0.021	-0.020	45.639	-0.004	-0.004	0.000	0.000	0.000	0.000
176	C	565	ILE	0	-0.002	0.004	42.985	-0.002	-0.002	0.000	0.000	0.000	0.000
177	C	566	LEU	0	-0.033	-0.010	46.827	-0.002	-0.002	0.000	0.000	0.000	0.000
178	C	567	VAL	0	0.010	0.005	50.502	-0.003	-0.003	0.000	0.000	0.000	0.000
179	C	568	ALA	0	-0.009	0.003	47.322	-0.002	-0.002	0.000	0.000	0.000	0.000
180	C	569	LEU	0	-0.021	-0.006	49.167	-0.002	-0.002	0.000	0.000	0.000	0.000
181	C	570	ILE	0	0.010	-0.003	50.483	-0.002	-0.002	0.000	0.000	0.000	0.000
182	C	571	ARG	1	0.828	0.883	49.179	-0.053	-0.053	0.000	0.000	0.000	0.000
183	C	572	TYR	0	-0.007	-0.011	49.369	-0.001	-0.001	0.000	0.000	0.000	0.000
184	C	573	ILE	0	-0.007	-0.013	51.990	-0.002	-0.002	0.000	0.000	0.000	0.000
185	C	574	VAL	0	-0.003	0.002	54.846	-0.002	-0.002	0.000	0.000	0.000	0.000
186	C	575	HIS	0	-0.033	-0.018	54.511	-0.003	-0.003	0.000	0.000	0.000	0.000
187	C	576	ASP	-1	-0.773	-0.857	50.277	0.048	0.048	0.000	0.000	0.000	0.000
188	C	577	LEU	0	-0.060	-0.012	53.462	0.000	0.000	0.000	0.000	0.000	0.000
189	C	578	VAL	0	-0.005	-0.006	55.506	-0.002	-0.002	0.000	0.000	0.000	0.000
190	C	579	ILE	0	0.011	0.003	59.006	-0.001	-0.001	0.000	0.000	0.000	0.000
191	C	580	ASP	-1	-0.867	-0.927	56.142	0.033	0.033	0.000	0.000	0.000	0.000
192	C	581	ASN	0	-0.016	-0.013	58.285	-0.003	-0.003	0.000	0.000	0.000	0.000
193	C	582	ILE	0	0.002	-0.009	59.665	-0.001	-0.001	0.000	0.000	0.000	0.000
194	C	583	LEU	0	0.005	0.003	60.732	-0.001	-0.001	0.000	0.000	0.000	0.000
195	C	584	HIS	0	-0.093	-0.032	56.946	-0.002	-0.002	0.000	0.000	0.000	0.000
196	C	585	TRP	0	-0.078	-0.039	61.922	-0.001	-0.001	0.000	0.000	0.000	0.000
197	C	586	ARG	1	0.918	0.949	65.218	-0.018	-0.018	0.000	0.000	0.000	0.000
198	C	587	VAL	0	-0.041	-0.025	67.599	-0.001	-0.001	0.000	0.000	0.000	0.000
199	C	588	ILE	0	-0.017	-0.004	67.236	0.001	0.001	0.000	0.000	0.000	0.000
200	C	589	SER	0	-0.014	-0.022	71.275	0.000	0.000	0.000	0.000	0.000	0.000
201	C	590	GLU	-1	-0.813	-0.916	74.247	0.019	0.019	0.000	0.000	0.000	0.000
202	C	591	LYS	1	0.859	0.956	75.359	-0.021	-0.021	0.000	0.000	0.000	0.000
203	C	592	SER	0	-0.006	-0.047	70.925	0.001	0.001	0.000	0.000	0.000	0.000
204	C	593	SER	0	-0.084	-0.051	71.264	0.001	0.001	0.000	0.000	0.000	0.000
205	C	594	GLU	-1	-0.867	-0.950	72.059	0.022	0.022	0.000	0.000	0.000	0.000
206	C	595	ASN	0	-0.042	-0.016	70.525	0.001	0.001	0.000	0.000	0.000	0.000
207	C	596	LEU	0	0.005	-0.007	65.990	0.001	0.001	0.000	0.000	0.000	0.000
208	C	597	SER	0	-0.011	0.001	67.944	0.001	0.001	0.000	0.000	0.000	0.000
209	C	598	GLU	-1	-0.910	-0.965	69.652	0.026	0.026	0.000	0.000	0.000	0.000
210	C	599	PHE	0	-0.010	-0.015	61.209	0.001	0.001	0.000	0.000	0.000	0.000
211	C	600	ILE	0	-0.003	0.004	64.296	0.002	0.002	0.000	0.000	0.000	0.000
212	C	601	MET	0	0.002	0.007	65.517	0.001	0.001	0.000	0.000	0.000	0.000
213	C	602	LEU	0	-0.032	-0.011	66.380	0.001	0.001	0.000	0.000	0.000	0.000
214	C	603	LEU	0	-0.007	-0.011	59.197	0.002	0.002	0.000	0.000	0.000	0.000
215	C	604	LEU	0	0.008	0.000	61.998	0.002	0.002	0.000	0.000	0.000	0.000
216	C	605	SER	0	-0.003	0.013	63.326	0.002	0.002	0.000	0.000	0.000	0.000
217	C	606	GLY	0	-0.047	-0.039	61.309	0.001	0.001	0.000	0.000	0.000	0.000
218	C	607	LEU	0	-0.015	-0.006	56.599	0.002	0.002	0.000	0.000	0.000	0.000
219	C	608	GLU	-1	-0.858	-0.893	59.484	0.040	0.040	0.000	0.000	0.000	0.000
220	C	609	ILE	0	-0.020	-0.017	54.906	0.002	0.002	0.000	0.000	0.000	0.000
221	C	610	PRO	0	0.047	0.013	58.359	0.001	0.001	0.000	0.000	0.000	0.000
222	C	611	ARG	1	0.862	0.938	51.856	-0.059	-0.059	0.000	0.000	0.000	0.000
223	C	612	LEU	0	-0.008	-0.004	53.075	0.002	0.002	0.000	0.000	0.000	0.000
224	C	613	ASN	0	0.034	0.020	56.650	0.000	0.000	0.000	0.000	0.000	0.000
225	C	614	LEU	0	0.023	0.016	57.390	-0.001	-0.001	0.000	0.000	0.000	0.000
226	C	615	ILE	0	-0.037	-0.009	52.748	0.000	0.000	0.000	0.000	0.000	0.000
227	C	616	GLU	-1	-0.813	-0.895	55.911	0.041	0.041	0.000	0.000	0.000	0.000
228	C	617	THR	0	0.053	0.018	52.064	-0.001	-0.001	0.000	0.000	0.000	0.000
229	C	618	TYR	0	0.008	0.020	55.219	0.000	0.000	0.000	0.000	0.000	0.000
230	C	619	ARG	1	0.817	0.899	56.494	-0.042	-0.042	0.000	0.000	0.000	0.000
231	C	620	HIS	0	0.007	-0.017	58.612	-0.001	-0.001	0.000	0.000	0.000	0.000
232	C	621	SER	0	-0.028	-0.028	56.301	-0.001	-0.001	0.000	0.000	0.000	0.000
233	C	622	ARG	1	0.796	0.868	58.948	-0.041	-0.041	0.000	0.000	0.000	0.000
234	C	623	GLU	-1	-0.824	-0.912	61.778	0.034	0.034	0.000	0.000	0.000	0.000
235	C	624	LYS	1	0.817	0.915	60.274	-0.034	-0.034	0.000	0.000	0.000	0.000
236	C	625	LEU	0	0.009	0.006	61.058	-0.001	-0.001	0.000	0.000	0.000	0.000
237	C	626	GLY	0	0.014	0.005	64.237	-0.001	-0.001	0.000	0.000	0.000	0.000
238	C	627	ILE	0	-0.022	-0.017	66.087	-0.001	-0.001	0.000	0.000	0.000	0.000
239	C	628	LEU	0	0.014	0.014	64.349	-0.001	-0.001	0.000	0.000	0.000	0.000
240	C	629	SER	0	0.019	0.012	67.721	-0.001	-0.001	0.000	0.000	0.000	0.000
241	C	630	LYS	1	0.802	0.888	69.863	-0.027	-0.027	0.000	0.000	0.000	0.000
242	C	631	ILE	0	-0.025	-0.008	68.379	-0.001	-0.001	0.000	0.000	0.000	0.000
243	C	632	LEU	0	-0.052	-0.031	67.700	-0.001	-0.001	0.000	0.000	0.000	0.000
244	C	633	THR	0	-0.019	-0.019	72.114	0.000	0.000	0.000	0.000	0.000	0.000
245	C	634	ALA	0	-0.040	0.011	75.473	-0.001	-0.001	0.000	0.000	0.000	0.000
246	C	635	HIS	0	-0.008	-0.020	77.272	0.000	0.000	0.000	0.000	0.000	0.000
247	C	636	LEU	0	0.019	-0.009	77.028	0.000	0.000	0.000	0.000	0.000	0.000
248	C	637	LYS	1	0.768	0.876	79.018	-0.018	-0.018	0.000	0.000	0.000	0.000
249	C	638	ASP	-1	-0.773	-0.889	79.269	0.019	0.019	0.000	0.000	0.000	0.000
250	C	639	ILE	0	-0.029	-0.007	73.717	0.001	0.001	0.000	0.000	0.000	0.000
251	C	640	LEU	0	0.017	0.007	75.287	0.000	0.000	0.000	0.000	0.000	0.000
252	C	641	GLU	-1	-0.832	-0.904	77.231	0.018	0.018	0.000	0.000	0.000	0.000
253	C	642	MET	0	-0.008	-0.003	73.523	0.001	0.001	0.000	0.000	0.000	0.000
254	C	643	PHE	0	-0.050	-0.019	70.724	0.001	0.001	0.000	0.000	0.000	0.000
255	C	644	TYR	0	-0.068	-0.070	73.447	0.000	0.000	0.000	0.000	0.000	0.000
256	C	645	GLU	-1	-1.000	-0.994	75.748	0.022	0.022	0.000	0.000	0.000	0.000
257	C	646	GLY	0	-0.006	0.002	71.727	0.001	0.001	0.000	0.000	0.000	0.000
258	C	647	GLU	-1	-0.776	-0.872	69.797	0.027	0.027	0.000	0.000	0.000	0.000
259	C	648	PHE	0	-0.024	-0.025	68.108	0.001	0.001	0.000	0.000	0.000	0.000
260	C	649	PHE	0	0.000	-0.001	62.668	0.000	0.000	0.000	0.000	0.000	0.000
261	C	650	LEU	0	-0.030	-0.009	61.784	0.001	0.001	0.000	0.000	0.000	0.000
262	C	651	PHE	0	-0.052	-0.025	62.558	0.001	0.001	0.000	0.000	0.000	0.000
263	C	652	GLU	-1	-0.779	-0.852	61.034	0.026	0.026	0.000	0.000	0.000	0.000
264	C	653	THR	0	0.003	-0.038	63.425	-0.001	-0.001	0.000	0.000	0.000	0.000
265	C	654	ASP	-1	-0.818	-0.887	63.413	0.021	0.021	0.000	0.000	0.000	0.000
266	C	655	GLU	-1	-0.761	-0.852	62.500	0.030	0.030	0.000	0.000	0.000	0.000
267	C	656	ILE	0	-0.006	0.002	64.704	0.000	0.000	0.000	0.000	0.000	0.000
268	C	657	VAL	0	0.012	0.005	68.288	-0.001	-0.001	0.000	0.000	0.000	0.000
269	C	658	GLN	0	-0.022	-0.014	62.510	0.000	0.000	0.000	0.000	0.000	0.000
270	C	659	TRP	0	0.022	-0.013	63.863	-0.001	-0.001	0.000	0.000	0.000	0.000
271	C	660	ILE	0	0.011	0.004	69.060	-0.001	-0.001	0.000	0.000	0.000	0.000
272	C	661	ILE	0	-0.054	-0.041	69.653	-0.001	-0.001	0.000	0.000	0.000	0.000
273	C	662	LEU	0	-0.047	-0.019	66.045	-0.001	-0.001	0.000	0.000	0.000	0.000
274	C	663	LEU	0	0.011	0.017	70.759	0.000	0.000	0.000	0.000	0.000	0.000
275	C	664	PHE	0	0.001	0.015	73.618	-0.001	-0.001	0.000	0.000	0.000	0.000
276	C	665	ALA	0	0.020	0.013	76.276	0.000	0.000	0.000	0.000	0.000	0.000
277	C	666	ASP	-1	-0.832	-0.900	77.608	0.014	0.014	0.000	0.000	0.000	0.000
278	C	667	THR	0	0.003	-0.005	79.137	0.000	0.000	0.000	0.000	0.000	0.000
279	C	668	PRO	0	-0.004	-0.010	81.157	0.000	0.000	0.000	0.000	0.000	0.000
280	C	669	THR	0	0.087	0.043	81.837	0.000	0.000	0.000	0.000	0.000	0.000
281	C	670	ARG	1	0.827	0.923	74.180	-0.016	-0.016	0.000	0.000	0.000	0.000
282	C	671	ARG	1	0.846	0.911	77.300	-0.013	-0.013	0.000	0.000	0.000	0.000
283	C	672	ASP	-1	-0.875	-0.939	77.906	0.014	0.014	0.000	0.000	0.000	0.000
284	C	673	CYS	0	-0.057	-0.017	77.234	0.001	0.001	0.000	0.000	0.000	0.000
285	C	674	ILE	0	0.018	0.005	72.632	0.001	0.001	0.000	0.000	0.000	0.000
286	C	675	ASP	-1	-0.890	-0.957	73.987	0.016	0.016	0.000	0.000	0.000	0.000
287	C	676	GLU	-1	-0.862	-0.884	75.700	0.016	0.016	0.000	0.000	0.000	0.000
288	C	677	ILE	0	-0.032	-0.013	71.203	0.000	0.000	0.000	0.000	0.000	0.000
289	C	678	ARG	1	0.795	0.852	66.187	-0.019	-0.019	0.000	0.000	0.000	0.000
290	C	679	ARG	1	0.752	0.845	71.557	-0.016	-0.016	0.000	0.000	0.000	0.000
291	C	680	VAL	0	0.031	0.012	73.575	0.000	0.000	0.000	0.000	0.000	0.000
292	C	681	ARG	1	0.784	0.882	65.486	-0.025	-0.025	0.000	0.000	0.000	0.000
293	C	682	GLU	-1	-0.984	-0.983	69.033	0.019	0.019	0.000	0.000	0.000	0.000
294	C	683	GLU	-1	-0.874	-0.916	70.530	0.016	0.016	0.000	0.000	0.000	0.000
295	C	684	ALA	0	-0.083	-0.020	68.959	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:333:ASN)