FMO DATABASE

FMODB ID: N1QQQ

Calculation Name: 2X8K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2X8K

Chain ID: A

ChEMBL ID:

UniProt ID: O48459

Base Structure: X-ray

Registration Date: 2023-06-20

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	245
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2791752.644026
FMO2-HF: Nuclear repulsion	2694866.319185
FMO2-HF: Total energy	-96886.324841
FMO2-MP2: Total energy	-97168.298513

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:9:LYS)

Summations of interaction energy for fragment #1(A:9: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.
-176.972	-173.047	0.254	-2.272	-1.908	-0.015

Interaction energy analysis for fragmet #1(A:9:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.905 / q_NPA : 0.929

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	11	PHE	0	-0.012	0.005	2.888	-24.476	-20.769	0.256	-2.254	-1.710	-0.015
4	A	12	THR	0	-0.009	-0.015	4.934	2.041	2.174	-0.001	-0.009	-0.123	0.000
5	A	13	MET	0	-0.004	0.009	7.134	0.055	0.055	0.000	0.000	0.000	0.000
6	A	14	MET	0	-0.034	0.009	10.278	0.175	0.175	0.000	0.000	0.000	0.000
7	A	15	TYR	0	0.007	-0.019	12.493	0.608	0.608	0.000	0.000	0.000	0.000
8	A	16	ASP	-1	-0.804	-0.894	16.273	-14.169	-14.169	0.000	0.000	0.000	0.000
9	A	17	GLY	0	-0.040	-0.011	15.593	0.386	0.386	0.000	0.000	0.000	0.000
10	A	18	GLN	0	-0.029	-0.020	15.147	-0.152	-0.152	0.000	0.000	0.000	0.000
11	A	19	ASP	-1	-0.751	-0.860	8.757	-32.887	-32.887	0.000	0.000	0.000	0.000
12	A	20	LEU	0	0.013	-0.012	12.195	1.192	1.192	0.000	0.000	0.000	0.000
13	A	21	THR	0	-0.066	-0.068	8.349	0.404	0.404	0.000	0.000	0.000	0.000
14	A	22	ASP	-1	-0.924	-0.945	9.484	-24.970	-24.970	0.000	0.000	0.000	0.000
15	A	23	TYR	0	-0.079	-0.053	11.025	2.210	2.210	0.000	0.000	0.000	0.000
16	A	24	PHE	0	0.006	-0.008	13.116	1.257	1.257	0.000	0.000	0.000	0.000
17	A	25	LEU	0	-0.015	-0.007	8.941	-2.003	-2.003	0.000	0.000	0.000	0.000
18	A	26	VAL	0	-0.008	-0.009	10.411	1.619	1.619	0.000	0.000	0.000	0.000
19	A	27	GLN	0	-0.067	-0.028	11.276	-1.208	-1.208	0.000	0.000	0.000	0.000
20	A	28	GLU	-1	-0.910	-0.957	12.975	-18.520	-18.520	0.000	0.000	0.000	0.000
21	A	29	VAL	0	-0.010	-0.007	12.257	0.228	0.228	0.000	0.000	0.000	0.000
22	A	30	ARG	1	0.828	0.895	14.890	14.853	14.853	0.000	0.000	0.000	0.000
23	A	31	GLY	0	0.072	0.031	18.176	-0.271	-0.271	0.000	0.000	0.000	0.000
24	A	32	ARG	1	0.751	0.832	10.332	26.378	26.378	0.000	0.000	0.000	0.000
25	A	33	SER	0	-0.027	-0.007	17.723	-0.405	-0.405	0.000	0.000	0.000	0.000
26	A	34	VAL	0	-0.021	-0.025	19.571	0.297	0.297	0.000	0.000	0.000	0.000
27	A	35	TYR	0	-0.003	-0.016	23.073	-0.078	-0.078	0.000	0.000	0.000	0.000
28	A	36	SER	0	-0.022	-0.008	25.281	0.388	0.388	0.000	0.000	0.000	0.000
29	A	37	ILE	0	-0.009	-0.018	28.917	-0.138	-0.138	0.000	0.000	0.000	0.000
30	A	38	GLU	-1	-0.884	-0.930	32.093	-9.346	-9.346	0.000	0.000	0.000	0.000
31	A	39	MET	0	-0.060	-0.032	34.918	0.261	0.261	0.000	0.000	0.000	0.000
32	A	40	GLY	0	0.056	0.032	37.885	0.048	0.048	0.000	0.000	0.000	0.000
33	A	41	LYS	1	0.881	0.944	37.182	8.585	8.585	0.000	0.000	0.000	0.000
34	A	42	ARG	1	0.958	0.985	43.335	6.681	6.681	0.000	0.000	0.000	0.000
35	A	43	THR	0	0.051	0.020	47.136	-0.057	-0.057	0.000	0.000	0.000	0.000
36	A	44	ILE	0	-0.026	-0.018	49.749	0.044	0.044	0.000	0.000	0.000	0.000
37	A	45	ALA	0	0.013	0.008	53.602	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	46	GLY	0	0.006	-0.001	55.902	0.090	0.090	0.000	0.000	0.000	0.000
39	A	47	VAL	0	-0.049	-0.021	53.704	0.080	0.080	0.000	0.000	0.000	0.000
40	A	48	ASP	-1	-0.909	-0.944	52.383	-6.027	-6.027	0.000	0.000	0.000	0.000
41	A	49	GLY	0	-0.029	-0.009	48.384	-0.046	-0.046	0.000	0.000	0.000	0.000
42	A	50	GLY	0	0.001	-0.019	47.082	0.030	0.030	0.000	0.000	0.000	0.000
43	A	51	VAL	0	-0.045	-0.014	46.329	-0.022	-0.022	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.011	0.007	39.455	0.007	0.007	0.000	0.000	0.000	0.000
45	A	53	THR	0	-0.108	-0.073	43.266	0.132	0.132	0.000	0.000	0.000	0.000
46	A	54	THR	0	0.016	0.000	40.438	0.031	0.031	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.860	-0.939	36.035	-8.739	-8.739	0.000	0.000	0.000	0.000
48	A	56	SER	0	-0.033	-0.001	34.489	0.033	0.033	0.000	0.000	0.000	0.000
49	A	57	LEU	0	0.018	0.008	27.827	-0.072	-0.072	0.000	0.000	0.000	0.000
50	A	58	PRO	0	0.028	0.033	28.602	0.141	0.141	0.000	0.000	0.000	0.000
51	A	59	ALA	0	0.040	0.029	27.894	-0.381	-0.381	0.000	0.000	0.000	0.000
52	A	60	ARG	1	0.788	0.888	20.198	14.847	14.847	0.000	0.000	0.000	0.000
53	A	61	GLU	-1	-0.741	-0.869	23.027	-13.522	-13.522	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.074	-0.051	17.033	-0.558	-0.558	0.000	0.000	0.000	0.000
55	A	63	GLU	-1	-0.818	-0.905	19.360	-13.829	-13.829	0.000	0.000	0.000	0.000
56	A	64	VAL	0	-0.032	-0.016	14.186	-0.945	-0.945	0.000	0.000	0.000	0.000
57	A	65	ASP	-1	-0.773	-0.823	16.504	-15.184	-15.184	0.000	0.000	0.000	0.000
58	A	66	ALA	0	0.002	-0.008	15.254	-1.857	-1.857	0.000	0.000	0.000	0.000
59	A	67	ILE	0	-0.009	-0.006	15.376	1.473	1.473	0.000	0.000	0.000	0.000
60	A	68	VAL	0	0.038	0.023	15.376	-1.060	-1.060	0.000	0.000	0.000	0.000
61	A	69	PHE	0	-0.024	-0.002	11.030	1.478	1.478	0.000	0.000	0.000	0.000
62	A	70	GLY	0	0.047	0.000	16.305	0.209	0.209	0.000	0.000	0.000	0.000
63	A	71	ASP	-1	-0.837	-0.896	17.329	-15.436	-15.436	0.000	0.000	0.000	0.000
64	A	72	GLY	0	-0.036	-0.012	19.369	0.556	0.556	0.000	0.000	0.000	0.000
65	A	73	THR	0	-0.094	-0.081	22.156	0.560	0.560	0.000	0.000	0.000	0.000
66	A	74	GLU	-1	-0.735	-0.849	24.008	-11.393	-11.393	0.000	0.000	0.000	0.000
67	A	75	THR	0	-0.017	-0.012	26.053	-0.066	-0.066	0.000	0.000	0.000	0.000
68	A	76	ASP	-1	-0.843	-0.893	22.152	-11.555	-11.555	0.000	0.000	0.000	0.000
69	A	77	LEU	0	-0.013	-0.001	20.435	-0.528	-0.528	0.000	0.000	0.000	0.000
70	A	78	ARG	1	0.767	0.852	22.737	11.048	11.048	0.000	0.000	0.000	0.000
71	A	79	ARG	1	1.012	1.006	24.267	10.127	10.127	0.000	0.000	0.000	0.000
72	A	80	ARG	1	0.785	0.906	14.306	16.716	16.716	0.000	0.000	0.000	0.000
73	A	81	ILE	0	0.016	0.010	20.546	-0.416	-0.416	0.000	0.000	0.000	0.000
74	A	82	GLU	-1	-0.936	-0.972	22.570	-10.825	-10.825	0.000	0.000	0.000	0.000
75	A	83	TYR	0	-0.011	-0.008	18.234	0.348	0.348	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.024	0.014	17.125	-0.262	-0.262	0.000	0.000	0.000	0.000
77	A	85	ASN	0	-0.023	-0.031	20.272	-0.036	-0.036	0.000	0.000	0.000	0.000
78	A	86	PHE	0	-0.056	-0.013	22.013	0.208	0.208	0.000	0.000	0.000	0.000
79	A	87	LEU	0	-0.028	-0.004	16.912	-0.022	-0.022	0.000	0.000	0.000	0.000
80	A	88	LEU	0	-0.009	0.010	19.331	-0.415	-0.415	0.000	0.000	0.000	0.000
81	A	89	HIS	0	-0.038	-0.013	21.997	-0.160	-0.160	0.000	0.000	0.000	0.000
82	A	90	ARG	1	0.803	0.866	21.869	13.556	13.556	0.000	0.000	0.000	0.000
83	A	91	ASP	-1	-0.848	-0.904	26.251	-10.378	-10.378	0.000	0.000	0.000	0.000
84	A	92	THR	0	-0.067	-0.027	26.226	0.519	0.519	0.000	0.000	0.000	0.000
85	A	93	ASP	-1	-0.810	-0.885	24.988	-12.422	-12.422	0.000	0.000	0.000	0.000
86	A	94	VAL	0	-0.016	-0.003	20.005	0.227	0.227	0.000	0.000	0.000	0.000
87	A	95	PRO	0	-0.005	0.006	17.735	-0.210	-0.210	0.000	0.000	0.000	0.000
88	A	96	ILE	0	0.030	0.007	15.102	-0.590	-0.590	0.000	0.000	0.000	0.000
89	A	97	THR	0	-0.003	-0.005	11.335	0.548	0.548	0.000	0.000	0.000	0.000
90	A	98	PHE	0	0.019	0.004	9.486	-0.709	-0.709	0.000	0.000	0.000	0.000
91	A	99	SER	0	-0.034	-0.012	4.246	-3.524	-3.439	-0.001	-0.009	-0.075	0.000
92	A	100	ASP	-1	-0.798	-0.871	5.519	-37.550	-37.550	0.000	0.000	0.000	0.000
93	A	101	GLU	-1	-0.785	-0.848	7.004	-18.428	-18.428	0.000	0.000	0.000	0.000
94	A	102	PRO	0	0.046	0.020	7.926	1.958	1.958	0.000	0.000	0.000	0.000
95	A	103	SER	0	-0.019	-0.018	10.419	2.137	2.137	0.000	0.000	0.000	0.000
96	A	104	ARG	1	0.797	0.908	13.415	20.701	20.701	0.000	0.000	0.000	0.000
97	A	105	THR	0	-0.001	0.003	14.257	-1.801	-1.801	0.000	0.000	0.000	0.000
98	A	106	TYR	0	-0.023	-0.034	14.605	1.634	1.634	0.000	0.000	0.000	0.000
99	A	107	TYR	0	-0.002	-0.013	18.981	-0.486	-0.486	0.000	0.000	0.000	0.000
100	A	108	GLY	0	0.045	0.014	21.917	0.464	0.464	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.799	0.887	22.584	11.087	11.087	0.000	0.000	0.000	0.000
102	A	110	TYR	0	0.015	-0.004	21.903	-0.028	-0.028	0.000	0.000	0.000	0.000
103	A	111	GLU	-1	-0.978	-0.979	23.304	-10.633	-10.633	0.000	0.000	0.000	0.000
104	A	112	PHE	0	-0.051	-0.027	25.317	0.461	0.461	0.000	0.000	0.000	0.000
105	A	113	ALA	0	0.050	0.023	24.240	-0.698	-0.698	0.000	0.000	0.000	0.000
106	A	114	THR	0	-0.025	-0.019	24.406	0.631	0.631	0.000	0.000	0.000	0.000
107	A	115	GLU	-1	-0.911	-0.954	24.620	-12.807	-12.807	0.000	0.000	0.000	0.000
108	A	116	GLY	0	-0.012	0.001	24.748	0.376	0.376	0.000	0.000	0.000	0.000
109	A	117	ASP	-1	-0.843	-0.917	25.871	-10.585	-10.585	0.000	0.000	0.000	0.000
110	A	118	GLU	-1	-0.853	-0.929	24.207	-12.601	-12.601	0.000	0.000	0.000	0.000
111	A	119	LYS	1	0.753	0.850	24.620	10.135	10.135	0.000	0.000	0.000	0.000
112	A	120	GLY	0	-0.055	-0.040	25.438	0.423	0.423	0.000	0.000	0.000	0.000
113	A	121	GLY	0	0.019	0.021	23.684	-0.333	-0.333	0.000	0.000	0.000	0.000
114	A	122	PHE	0	-0.035	-0.019	16.587	-0.273	-0.273	0.000	0.000	0.000	0.000
115	A	123	HIS	1	0.892	0.946	20.331	13.643	13.643	0.000	0.000	0.000	0.000
116	A	124	LYS	1	0.916	0.966	19.187	15.307	15.307	0.000	0.000	0.000	0.000
117	A	125	VAL	0	0.007	0.000	20.114	0.811	0.811	0.000	0.000	0.000	0.000
118	A	126	THR	0	-0.022	-0.004	19.678	-0.794	-0.794	0.000	0.000	0.000	0.000
119	A	127	LEU	0	-0.029	-0.011	17.986	0.711	0.711	0.000	0.000	0.000	0.000
120	A	128	ASN	0	-0.050	-0.033	19.849	-0.752	-0.752	0.000	0.000	0.000	0.000
121	A	129	PHE	0	-0.002	-0.014	18.298	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	130	TYR	0	0.084	0.068	21.947	-0.159	-0.159	0.000	0.000	0.000	0.000
123	A	131	CYS	0	-0.064	-0.043	21.529	-0.450	-0.450	0.000	0.000	0.000	0.000
124	A	132	GLN	0	-0.014	-0.019	24.273	0.595	0.595	0.000	0.000	0.000	0.000
125	A	133	ASP	-1	-0.780	-0.869	25.350	-11.901	-11.901	0.000	0.000	0.000	0.000
126	A	134	PRO	0	-0.004	-0.002	24.166	-0.610	-0.610	0.000	0.000	0.000	0.000
127	A	135	LEU	0	-0.093	-0.048	22.855	-0.615	-0.615	0.000	0.000	0.000	0.000
128	A	136	LYS	1	0.835	0.925	15.921	18.643	18.643	0.000	0.000	0.000	0.000
129	A	137	TYR	0	0.007	-0.027	19.996	0.653	0.653	0.000	0.000	0.000	0.000
130	A	138	GLY	0	0.006	0.002	18.167	-1.189	-1.189	0.000	0.000	0.000	0.000
131	A	139	PRO	0	-0.033	-0.007	17.533	0.280	0.280	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.930	-0.976	19.723	-12.408	-12.408	0.000	0.000	0.000	0.000
133	A	141	VAL	0	-0.035	-0.016	23.024	-0.282	-0.282	0.000	0.000	0.000	0.000
134	A	142	THR	0	0.019	0.009	25.227	0.509	0.509	0.000	0.000	0.000	0.000
135	A	143	THR	0	-0.073	-0.046	28.230	-0.160	-0.160	0.000	0.000	0.000	0.000
136	A	144	ASP	-1	-0.838	-0.895	31.011	-8.775	-8.775	0.000	0.000	0.000	0.000
137	A	145	VAL	0	-0.037	-0.026	34.517	0.028	0.028	0.000	0.000	0.000	0.000
138	A	146	THR	0	0.029	0.014	37.623	0.249	0.249	0.000	0.000	0.000	0.000
139	A	147	THR	0	0.021	0.011	40.995	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	148	ALA	0	-0.015	-0.007	43.404	0.231	0.231	0.000	0.000	0.000	0.000
141	A	149	SER	0	0.007	0.001	42.420	-0.222	-0.222	0.000	0.000	0.000	0.000
142	A	150	THR	0	0.017	0.013	36.589	0.011	0.011	0.000	0.000	0.000	0.000
143	A	151	PRO	0	-0.033	-0.007	35.264	-0.020	-0.020	0.000	0.000	0.000	0.000
144	A	152	VAL	0	0.034	0.014	31.596	-0.191	-0.191	0.000	0.000	0.000	0.000
145	A	153	LYS	1	0.843	0.946	27.611	11.265	11.265	0.000	0.000	0.000	0.000
146	A	154	ASN	0	0.009	0.012	27.046	-0.750	-0.750	0.000	0.000	0.000	0.000
147	A	155	THR	0	-0.041	-0.065	23.076	0.369	0.369	0.000	0.000	0.000	0.000
148	A	156	GLY	0	0.041	0.029	23.211	-0.538	-0.538	0.000	0.000	0.000	0.000
149	A	157	LEU	0	-0.070	-0.043	22.210	0.464	0.464	0.000	0.000	0.000	0.000
150	A	158	ALA	0	-0.003	0.007	25.344	0.325	0.325	0.000	0.000	0.000	0.000
151	A	159	VAL	0	-0.016	-0.012	27.314	-0.053	-0.053	0.000	0.000	0.000	0.000
152	A	160	THR	0	-0.043	-0.023	27.047	-0.142	-0.142	0.000	0.000	0.000	0.000
153	A	161	ASN	0	0.027	-0.005	29.587	0.313	0.313	0.000	0.000	0.000	0.000
154	A	162	PRO	0	-0.033	-0.021	30.806	-0.278	-0.278	0.000	0.000	0.000	0.000
155	A	163	THR	0	0.003	0.005	31.053	0.087	0.087	0.000	0.000	0.000	0.000
156	A	164	ILE	0	0.002	0.009	32.899	-0.167	-0.167	0.000	0.000	0.000	0.000
157	A	165	ARG	1	0.909	0.935	31.145	9.721	9.721	0.000	0.000	0.000	0.000
158	A	166	CYS	0	-0.061	-0.023	36.229	0.091	0.091	0.000	0.000	0.000	0.000
159	A	167	VAL	0	0.035	0.022	37.774	0.031	0.031	0.000	0.000	0.000	0.000
160	A	168	PHE	0	-0.033	0.005	40.324	0.063	0.063	0.000	0.000	0.000	0.000
161	A	169	SER	0	0.051	0.024	43.933	0.029	0.029	0.000	0.000	0.000	0.000
162	A	170	THR	0	-0.039	-0.019	45.541	0.174	0.174	0.000	0.000	0.000	0.000
163	A	171	SER	0	-0.032	-0.024	48.498	-0.055	-0.055	0.000	0.000	0.000	0.000
164	A	172	ALA	0	0.018	0.026	48.019	0.074	0.074	0.000	0.000	0.000	0.000
165	A	173	THR	0	-0.065	-0.046	50.174	0.063	0.063	0.000	0.000	0.000	0.000
166	A	174	GLU	-1	-0.822	-0.893	49.976	-6.282	-6.282	0.000	0.000	0.000	0.000
167	A	175	TYR	0	-0.047	-0.028	40.863	-0.041	-0.041	0.000	0.000	0.000	0.000
168	A	176	GLU	-1	-0.835	-0.942	45.980	-6.705	-6.705	0.000	0.000	0.000	0.000
169	A	177	MET	0	-0.009	0.020	39.422	-0.135	-0.135	0.000	0.000	0.000	0.000
170	A	178	GLN	0	-0.031	-0.028	42.935	-0.037	-0.037	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.016	0.009	38.914	-0.147	-0.147	0.000	0.000	0.000	0.000
172	A	180	LEU	0	-0.049	-0.035	42.084	0.211	0.211	0.000	0.000	0.000	0.000
173	A	181	ASP	-1	-0.900	-0.940	42.530	-7.527	-7.527	0.000	0.000	0.000	0.000
174	A	182	GLY	0	0.076	0.030	44.513	0.209	0.209	0.000	0.000	0.000	0.000
175	A	183	SER	0	-0.124	-0.077	46.320	0.036	0.036	0.000	0.000	0.000	0.000
176	A	184	THR	0	-0.055	-0.015	47.934	0.138	0.138	0.000	0.000	0.000	0.000
177	A	185	VAL	0	0.022	0.003	46.334	-0.152	-0.152	0.000	0.000	0.000	0.000
178	A	186	VAL	0	-0.037	-0.011	43.956	0.109	0.109	0.000	0.000	0.000	0.000
179	A	187	LYS	1	0.804	0.906	39.896	8.022	8.022	0.000	0.000	0.000	0.000
180	A	188	PHE	0	-0.013	-0.014	43.835	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	189	LEU	0	0.034	0.024	39.336	0.000	0.000	0.000	0.000	0.000	0.000
182	A	190	LYS	1	0.806	0.891	43.921	6.430	6.430	0.000	0.000	0.000	0.000
183	A	191	VAL	0	0.022	0.021	43.998	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	192	VAL	0	0.007	-0.004	47.304	0.047	0.047	0.000	0.000	0.000	0.000
185	A	193	TYR	0	-0.020	0.002	47.088	0.161	0.161	0.000	0.000	0.000	0.000
186	A	194	GLY	0	0.025	0.009	48.662	-0.120	-0.120	0.000	0.000	0.000	0.000
187	A	195	PHE	0	-0.020	-0.020	43.465	0.114	0.114	0.000	0.000	0.000	0.000
188	A	196	ASN	0	-0.017	-0.025	47.262	-0.092	-0.092	0.000	0.000	0.000	0.000
189	A	197	THR	0	-0.025	-0.016	44.058	0.019	0.019	0.000	0.000	0.000	0.000
190	A	198	GLY	0	0.024	0.017	41.531	-0.087	-0.087	0.000	0.000	0.000	0.000
191	A	199	ASP	-1	-0.841	-0.914	36.521	-8.742	-8.742	0.000	0.000	0.000	0.000
192	A	200	THR	0	-0.067	-0.034	39.699	0.206	0.206	0.000	0.000	0.000	0.000
193	A	201	LEU	0	-0.019	-0.026	33.563	-0.198	-0.198	0.000	0.000	0.000	0.000
194	A	202	VAL	0	0.001	0.019	37.155	0.084	0.084	0.000	0.000	0.000	0.000
195	A	203	ILE	0	-0.019	-0.003	30.772	-0.212	-0.212	0.000	0.000	0.000	0.000
196	A	204	ASP	-1	-0.748	-0.889	34.468	-8.611	-8.611	0.000	0.000	0.000	0.000
197	A	205	CYS	0	-0.049	-0.021	29.723	-0.102	-0.102	0.000	0.000	0.000	0.000
198	A	206	HIS	0	0.031	0.021	31.131	-0.026	-0.026	0.000	0.000	0.000	0.000
199	A	207	GLU	-1	-0.902	-0.937	34.004	-8.720	-8.720	0.000	0.000	0.000	0.000
200	A	208	ARG	1	0.849	0.923	33.356	9.341	9.341	0.000	0.000	0.000	0.000
201	A	209	SER	0	-0.012	-0.029	38.465	0.007	0.007	0.000	0.000	0.000	0.000
202	A	210	VAL	0	0.006	0.027	36.673	0.214	0.214	0.000	0.000	0.000	0.000
203	A	211	THR	0	-0.006	-0.002	39.480	0.030	0.030	0.000	0.000	0.000	0.000
204	A	212	LEU	0	-0.001	-0.007	40.671	-0.125	-0.125	0.000	0.000	0.000	0.000
205	A	213	ASN	0	0.005	0.004	39.046	-0.076	-0.076	0.000	0.000	0.000	0.000
206	A	214	GLY	0	0.009	0.018	37.790	-0.117	-0.117	0.000	0.000	0.000	0.000
207	A	215	GLN	0	-0.063	-0.035	38.437	0.199	0.199	0.000	0.000	0.000	0.000
208	A	216	ASP	-1	-0.792	-0.912	39.979	-7.961	-7.961	0.000	0.000	0.000	0.000
209	A	217	ILE	0	-0.028	-0.022	41.808	0.201	0.201	0.000	0.000	0.000	0.000
210	A	218	MET	0	0.049	0.038	41.238	0.148	0.148	0.000	0.000	0.000	0.000
211	A	219	PRO	0	-0.043	-0.034	44.798	0.067	0.067	0.000	0.000	0.000	0.000
212	A	220	ALA	0	-0.018	0.000	46.705	0.141	0.141	0.000	0.000	0.000	0.000
213	A	221	LEU	0	0.007	0.015	42.586	0.066	0.066	0.000	0.000	0.000	0.000
214	A	222	LEU	0	-0.048	-0.031	47.233	0.058	0.058	0.000	0.000	0.000	0.000
215	A	223	ILE	0	-0.005	0.004	49.423	0.146	0.146	0.000	0.000	0.000	0.000
216	A	224	GLN	0	0.007	0.001	44.964	-0.266	-0.266	0.000	0.000	0.000	0.000
217	A	225	SER	0	-0.046	-0.024	44.846	0.047	0.047	0.000	0.000	0.000	0.000
218	A	226	ASP	-1	-0.866	-0.933	42.441	-7.792	-7.792	0.000	0.000	0.000	0.000
219	A	227	TRP	0	0.082	0.036	38.409	-0.135	-0.135	0.000	0.000	0.000	0.000
220	A	228	ILE	0	-0.039	-0.003	36.316	-0.015	-0.015	0.000	0.000	0.000	0.000
221	A	229	GLN	0	-0.021	-0.022	34.302	-0.054	-0.054	0.000	0.000	0.000	0.000
222	A	230	LEU	0	-0.007	0.004	30.068	0.214	0.214	0.000	0.000	0.000	0.000
223	A	231	LYS	1	0.978	0.986	31.448	8.094	8.094	0.000	0.000	0.000	0.000
224	A	232	PRO	0	0.028	0.018	28.219	-0.048	-0.048	0.000	0.000	0.000	0.000
225	A	233	GLN	0	-0.022	-0.025	24.923	0.523	0.523	0.000	0.000	0.000	0.000
226	A	234	VAL	0	-0.016	-0.004	29.441	0.265	0.265	0.000	0.000	0.000	0.000
227	A	235	ASN	0	-0.036	-0.017	32.576	-0.438	-0.438	0.000	0.000	0.000	0.000
228	A	236	THR	0	0.010	0.000	34.389	0.282	0.282	0.000	0.000	0.000	0.000
229	A	237	TYR	0	0.014	0.002	36.319	-0.198	-0.198	0.000	0.000	0.000	0.000
230	A	238	LEU	0	0.041	0.021	36.075	0.128	0.128	0.000	0.000	0.000	0.000
231	A	239	LYS	1	0.846	0.922	39.908	6.908	6.908	0.000	0.000	0.000	0.000
232	A	240	ALA	0	0.055	0.038	41.412	0.040	0.040	0.000	0.000	0.000	0.000
233	A	241	THR	0	0.002	-0.017	43.508	0.129	0.129	0.000	0.000	0.000	0.000
234	A	242	GLN	0	-0.005	-0.008	44.009	0.097	0.097	0.000	0.000	0.000	0.000
235	A	243	PRO	0	0.001	0.003	40.902	-0.115	-0.115	0.000	0.000	0.000	0.000
236	A	244	SER	0	0.032	0.027	38.632	0.051	0.051	0.000	0.000	0.000	0.000
237	A	245	THR	0	-0.031	-0.025	32.220	-0.191	-0.191	0.000	0.000	0.000	0.000
238	A	246	ILE	0	-0.045	-0.017	32.090	0.148	0.148	0.000	0.000	0.000	0.000
239	A	247	VAL	0	0.021	0.009	27.544	-0.226	-0.226	0.000	0.000	0.000	0.000
240	A	248	PHE	0	0.024	0.008	25.705	0.292	0.292	0.000	0.000	0.000	0.000
241	A	249	THR	0	0.054	0.040	22.340	-0.362	-0.362	0.000	0.000	0.000	0.000
242	A	250	GLU	-1	-0.791	-0.869	20.043	-15.037	-15.037	0.000	0.000	0.000	0.000
243	A	251	LYS	1	0.878	0.942	22.481	12.192	12.192	0.000	0.000	0.000	0.000
244	A	252	PHE	0	-0.015	-0.016	20.139	0.292	0.292	0.000	0.000	0.000	0.000
245	A	253	LEU	0	0.034	0.043	20.798	-0.750	-0.750	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:LYS)