FMO DATABASE

FMODB ID: YZK62

Calculation Name: 2QH5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QH5

Chain ID: A

ChEMBL ID:

UniProt ID: O24884

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	253
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3460487.247734
FMO2-HF: Nuclear repulsion	3360088.494233
FMO2-HF: Total energy	-100398.7535
FMO2-MP2: Total energy	-100692.888142

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:1:LEU)

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

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.
-5.742	-1.101	0.92	-1.61	-3.946	-0.004

Interaction energy analysis for fragmet #1(A:1:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.027

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	3	ILE	0	0.021	0.006	3.395	-1.942	0.067	0.026	-0.834	-1.199	0.001
4	A	4	LYS	1	0.943	0.962	5.666	1.143	1.143	0.000	0.000	0.000	0.000
5	A	5	ASN	0	-0.060	-0.042	8.997	0.079	0.079	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.006	-0.009	12.237	0.093	0.093	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.003	0.002	14.581	0.024	0.024	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.017	0.010	17.887	0.045	0.045	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.021	-0.025	20.566	0.007	0.007	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.031	0.006	23.901	0.021	0.021	0.000	0.000	0.000	0.000
11	A	24	TYR	0	-0.006	-0.020	35.115	0.004	0.004	0.000	0.000	0.000	0.000
12	A	25	PRO	0	0.009	0.012	31.224	0.003	0.003	0.000	0.000	0.000	0.000
13	A	26	LYS	1	1.021	0.987	32.318	0.127	0.127	0.000	0.000	0.000	0.000
14	A	27	GLN	0	0.006	0.011	26.186	0.019	0.019	0.000	0.000	0.000	0.000
15	A	28	PHE	0	0.033	0.006	26.986	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	29	LEU	0	-0.028	0.007	30.625	0.006	0.006	0.000	0.000	0.000	0.000
17	A	30	LYS	1	0.922	0.968	30.702	0.138	0.138	0.000	0.000	0.000	0.000
18	A	31	LEU	0	-0.010	-0.019	33.045	0.005	0.005	0.000	0.000	0.000	0.000
19	A	32	PHE	0	-0.043	-0.017	30.392	0.005	0.005	0.000	0.000	0.000	0.000
20	A	33	ASP	-1	-0.922	-0.956	31.190	-0.145	-0.145	0.000	0.000	0.000	0.000
21	A	34	HIS	0	-0.010	-0.006	32.139	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	35	LYS	1	0.912	0.970	25.908	0.202	0.202	0.000	0.000	0.000	0.000
23	A	36	SER	0	-0.013	-0.020	28.205	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	37	LEU	0	-0.025	-0.016	26.587	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	38	PHE	0	0.040	0.033	22.828	-0.028	-0.028	0.000	0.000	0.000	0.000
26	A	39	GLU	-1	-0.811	-0.923	23.017	-0.215	-0.215	0.000	0.000	0.000	0.000
27	A	40	LEU	0	-0.055	-0.030	22.842	-0.022	-0.022	0.000	0.000	0.000	0.000
28	A	41	SER	0	-0.043	-0.043	20.609	-0.034	-0.034	0.000	0.000	0.000	0.000
29	A	42	PHE	0	0.006	0.015	18.100	-0.050	-0.050	0.000	0.000	0.000	0.000
30	A	43	LYS	1	0.924	0.965	17.807	0.211	0.211	0.000	0.000	0.000	0.000
31	A	44	ARG	1	0.858	0.930	17.491	0.336	0.336	0.000	0.000	0.000	0.000
32	A	45	ASN	0	0.058	0.049	13.907	-0.087	-0.087	0.000	0.000	0.000	0.000
33	A	46	ALA	0	0.004	0.017	12.986	-0.108	-0.108	0.000	0.000	0.000	0.000
34	A	47	SER	0	-0.067	-0.041	13.276	-0.040	-0.040	0.000	0.000	0.000	0.000
35	A	48	LEU	0	-0.046	-0.015	10.559	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	49	VAL	0	-0.053	-0.010	8.459	-0.278	-0.278	0.000	0.000	0.000	0.000
37	A	50	ASP	-1	-0.844	-0.921	5.938	-2.644	-2.644	0.000	0.000	0.000	0.000
38	A	51	GLU	-1	-0.965	-0.993	9.374	-0.035	-0.035	0.000	0.000	0.000	0.000
39	A	52	THR	0	-0.064	-0.030	11.493	-0.101	-0.101	0.000	0.000	0.000	0.000
40	A	53	LEU	0	-0.012	0.001	14.190	0.071	0.071	0.000	0.000	0.000	0.000
41	A	54	ILE	0	-0.015	-0.005	15.800	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	55	VAL	0	0.062	0.044	18.373	0.030	0.030	0.000	0.000	0.000	0.000
43	A	56	CYS	0	-0.004	-0.007	21.057	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	57	ASN	0	0.072	0.042	24.785	0.017	0.017	0.000	0.000	0.000	0.000
45	A	58	GLU	-1	-0.808	-0.908	28.256	-0.086	-0.086	0.000	0.000	0.000	0.000
46	A	59	LYS	1	0.911	0.952	29.512	0.091	0.091	0.000	0.000	0.000	0.000
47	A	60	HIS	0	0.006	-0.007	29.029	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	61	TYR	0	0.043	0.039	24.607	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	62	PHE	0	0.036	-0.006	27.835	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	63	LEU	0	0.011	0.031	30.411	0.001	0.001	0.000	0.000	0.000	0.000
51	A	64	ALA	0	0.030	0.004	25.181	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	65	LEU	0	-0.063	-0.047	24.909	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	66	GLU	-1	-0.984	-0.982	26.678	-0.108	-0.108	0.000	0.000	0.000	0.000
54	A	67	GLU	-1	-0.854	-0.922	27.716	-0.166	-0.166	0.000	0.000	0.000	0.000
55	A	68	ILE	0	-0.020	0.007	21.756	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	69	LYS	1	0.927	0.964	24.095	0.121	0.121	0.000	0.000	0.000	0.000
57	A	70	ASN	0	-0.001	-0.013	26.054	0.010	0.010	0.000	0.000	0.000	0.000
58	A	71	GLU	-1	-0.899	-0.947	21.417	-0.249	-0.249	0.000	0.000	0.000	0.000
59	A	72	ILE	0	-0.031	-0.005	20.074	-0.027	-0.027	0.000	0.000	0.000	0.000
60	A	73	LYS	1	0.924	0.963	20.423	0.187	0.187	0.000	0.000	0.000	0.000
61	A	74	ASN	0	-0.009	-0.023	17.466	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	75	LYS	1	0.946	0.996	15.576	0.398	0.398	0.000	0.000	0.000	0.000
63	A	76	SER	0	0.036	0.025	13.449	0.077	0.077	0.000	0.000	0.000	0.000
64	A	77	VAL	0	-0.009	-0.014	14.815	-0.063	-0.063	0.000	0.000	0.000	0.000
65	A	78	GLY	0	0.025	0.019	17.000	0.056	0.056	0.000	0.000	0.000	0.000
66	A	79	PHE	0	0.004	-0.020	18.281	-0.034	-0.034	0.000	0.000	0.000	0.000
67	A	80	LEU	0	0.032	0.014	19.458	0.017	0.017	0.000	0.000	0.000	0.000
68	A	81	LEU	0	-0.070	-0.043	21.448	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	82	GLU	-1	-0.901	-0.962	24.242	-0.160	-0.160	0.000	0.000	0.000	0.000
70	A	83	SER	0	-0.003	0.003	27.060	0.002	0.002	0.000	0.000	0.000	0.000
71	A	84	LEU	0	-0.063	-0.039	30.067	0.000	0.000	0.000	0.000	0.000	0.000
72	A	85	SER	0	0.019	0.006	27.650	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	86	LYS	1	0.898	0.964	27.149	0.096	0.096	0.000	0.000	0.000	0.000
74	A	87	ASN	0	0.021	0.019	26.301	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	88	THR	0	0.070	0.019	21.464	0.000	0.000	0.000	0.000	0.000	0.000
76	A	89	ALA	0	-0.003	0.013	20.912	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	90	ASN	0	-0.009	-0.036	20.887	0.001	0.001	0.000	0.000	0.000	0.000
78	A	91	ALA	0	0.042	0.030	20.832	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	92	ILE	0	-0.029	0.003	15.493	-0.023	-0.023	0.000	0.000	0.000	0.000
80	A	93	ALA	0	0.027	0.003	16.224	-0.025	-0.025	0.000	0.000	0.000	0.000
81	A	94	LEU	0	0.003	0.000	17.299	0.010	0.010	0.000	0.000	0.000	0.000
82	A	95	SER	0	-0.019	-0.046	14.796	0.012	0.012	0.000	0.000	0.000	0.000
83	A	96	ALA	0	-0.022	-0.007	12.531	-0.039	-0.039	0.000	0.000	0.000	0.000
84	A	97	LEU	0	-0.023	-0.006	13.071	0.025	0.025	0.000	0.000	0.000	0.000
85	A	98	MET	0	-0.089	-0.023	15.025	0.039	0.039	0.000	0.000	0.000	0.000
86	A	99	SER	0	-0.055	-0.032	9.603	-0.064	-0.064	0.000	0.000	0.000	0.000
87	A	100	ASP	-1	-0.894	-0.904	6.935	0.588	0.588	0.000	0.000	0.000	0.000
88	A	101	LYS	1	0.936	0.946	8.238	-0.230	-0.230	0.000	0.000	0.000	0.000
89	A	102	GLU	-1	-0.906	-0.956	4.435	0.681	0.758	-0.001	-0.013	-0.063	0.000
90	A	103	ASP	-1	-0.907	-0.947	3.527	-1.794	-1.254	0.012	-0.127	-0.424	0.000
91	A	104	LEU	0	-0.007	-0.023	2.822	-0.473	0.522	0.210	-0.188	-1.016	-0.001
92	A	105	LEU	0	0.015	0.007	5.387	-0.038	-0.048	-0.001	0.000	0.012	0.000
93	A	106	ILE	0	0.004	-0.003	8.363	0.079	0.079	0.000	0.000	0.000	0.000
94	A	107	VAL	0	0.000	0.003	11.226	0.066	0.066	0.000	0.000	0.000	0.000
95	A	108	THR	0	-0.011	-0.002	14.649	0.007	0.007	0.000	0.000	0.000	0.000
96	A	109	PRO	0	0.079	0.035	17.500	0.008	0.008	0.000	0.000	0.000	0.000
97	A	110	SER	0	0.000	-0.013	21.167	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	111	ASP	-1	-0.945	-0.965	23.001	-0.220	-0.220	0.000	0.000	0.000	0.000
99	A	112	HIS	0	0.074	0.045	21.080	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	113	LEU	0	-0.036	-0.020	24.532	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	114	ILE	0	-0.026	-0.011	20.192	0.000	0.000	0.000	0.000	0.000	0.000
102	A	115	LYS	1	0.884	0.946	23.705	0.192	0.192	0.000	0.000	0.000	0.000
103	A	116	ASP	-1	-0.891	-0.934	23.136	-0.263	-0.263	0.000	0.000	0.000	0.000
104	A	117	LEU	0	0.055	0.009	18.242	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	118	GLN	0	0.045	0.034	17.199	-0.028	-0.028	0.000	0.000	0.000	0.000
106	A	119	ALA	0	-0.025	-0.025	18.422	-0.033	-0.033	0.000	0.000	0.000	0.000
107	A	120	TYR	0	-0.039	-0.063	15.272	0.005	0.005	0.000	0.000	0.000	0.000
108	A	121	GLU	-1	-0.893	-0.950	13.756	-0.590	-0.590	0.000	0.000	0.000	0.000
109	A	122	ASN	0	-0.082	-0.049	13.463	-0.092	-0.092	0.000	0.000	0.000	0.000
110	A	123	ALA	0	0.005	0.003	14.077	-0.038	-0.038	0.000	0.000	0.000	0.000
111	A	124	ILE	0	0.057	0.037	10.221	-0.034	-0.034	0.000	0.000	0.000	0.000
112	A	125	LYS	1	0.984	0.979	8.948	0.603	0.603	0.000	0.000	0.000	0.000
113	A	126	LYS	1	0.930	0.977	9.509	0.363	0.363	0.000	0.000	0.000	0.000
114	A	127	ALA	0	0.034	0.011	11.194	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	128	ILE	0	0.008	0.001	5.281	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	129	ASP	-1	-0.915	-0.948	6.800	-0.770	-0.770	0.000	0.000	0.000	0.000
117	A	130	LEU	0	-0.033	-0.032	8.400	0.096	0.096	0.000	0.000	0.000	0.000
118	A	131	ALA	0	0.027	0.014	7.321	0.103	0.103	0.000	0.000	0.000	0.000
119	A	132	GLN	0	-0.019	-0.010	2.606	-1.321	-0.291	0.674	-0.448	-1.256	-0.004
120	A	133	LYS	1	0.869	0.946	6.361	0.530	0.530	0.000	0.000	0.000	0.000
121	A	134	GLY	0	-0.008	0.010	9.460	0.103	0.103	0.000	0.000	0.000	0.000
122	A	135	PHE	0	-0.106	-0.051	11.044	0.084	0.084	0.000	0.000	0.000	0.000
123	A	136	LEU	0	-0.016	-0.011	11.647	-0.093	-0.093	0.000	0.000	0.000	0.000
124	A	137	VAL	0	-0.031	-0.011	11.657	0.058	0.058	0.000	0.000	0.000	0.000
125	A	138	THR	0	0.057	0.027	14.454	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	139	PHE	0	-0.018	-0.029	13.884	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	140	GLY	0	0.028	0.018	19.425	0.024	0.024	0.000	0.000	0.000	0.000
128	A	141	VAL	0	0.000	0.000	22.932	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	142	SER	0	-0.003	0.003	25.769	0.008	0.008	0.000	0.000	0.000	0.000
130	A	143	ILE	0	-0.002	0.012	28.967	0.002	0.002	0.000	0.000	0.000	0.000
131	A	144	ASP	-1	-0.873	-0.923	31.911	-0.143	-0.143	0.000	0.000	0.000	0.000
132	A	145	LYS	1	0.866	0.909	35.052	0.134	0.134	0.000	0.000	0.000	0.000
133	A	146	PRO	0	0.039	0.026	35.338	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	147	ASN	0	-0.010	-0.002	33.300	0.006	0.006	0.000	0.000	0.000	0.000
135	A	148	THR	0	0.013	-0.015	34.335	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	149	GLU	-1	-0.956	-0.963	32.987	-0.124	-0.124	0.000	0.000	0.000	0.000
137	A	150	PHE	0	0.021	0.014	27.881	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	151	GLY	0	0.020	0.014	27.168	0.010	0.010	0.000	0.000	0.000	0.000
139	A	152	TYR	0	-0.050	-0.021	27.800	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	153	ILE	0	0.026	0.015	22.194	0.003	0.003	0.000	0.000	0.000	0.000
141	A	154	GLU	-1	-0.844	-0.909	26.154	-0.118	-0.118	0.000	0.000	0.000	0.000
142	A	155	SER	0	-0.011	-0.032	24.112	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	156	PRO	0	-0.028	0.004	26.243	0.003	0.003	0.000	0.000	0.000	0.000
144	A	157	ASN	0	-0.006	-0.020	23.752	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	158	GLY	0	0.065	0.051	23.782	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	159	LEU	0	-0.032	0.002	17.191	-0.027	-0.027	0.000	0.000	0.000	0.000
147	A	160	ASP	-1	-0.890	-0.959	19.905	-0.205	-0.205	0.000	0.000	0.000	0.000
148	A	161	VAL	0	0.001	-0.016	20.887	0.008	0.008	0.000	0.000	0.000	0.000
149	A	162	LYS	1	0.852	0.926	23.636	0.128	0.128	0.000	0.000	0.000	0.000
150	A	163	ARG	1	0.886	0.925	26.519	0.124	0.124	0.000	0.000	0.000	0.000
151	A	164	PHE	0	0.001	0.020	22.524	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	165	ILE	0	-0.053	-0.033	26.624	0.012	0.012	0.000	0.000	0.000	0.000
153	A	166	GLU	-1	-0.862	-0.962	27.433	-0.170	-0.170	0.000	0.000	0.000	0.000
154	A	167	LYS	1	0.898	0.978	29.700	0.149	0.149	0.000	0.000	0.000	0.000
155	A	168	PRO	0	-0.020	0.015	32.584	0.008	0.008	0.000	0.000	0.000	0.000
156	A	169	SER	0	0.049	0.007	35.377	0.000	0.000	0.000	0.000	0.000	0.000
157	A	170	LEU	0	0.045	-0.002	38.649	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	171	ASP	-1	-0.890	-0.947	40.533	-0.077	-0.077	0.000	0.000	0.000	0.000
159	A	172	LYS	1	0.941	0.966	36.842	0.086	0.086	0.000	0.000	0.000	0.000
160	A	173	ALA	0	-0.001	0.008	36.039	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	174	ILE	0	0.008	0.010	37.059	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	175	GLU	-1	-0.972	-0.986	39.166	-0.080	-0.080	0.000	0.000	0.000	0.000
163	A	176	PHE	0	-0.035	-0.045	33.947	0.002	0.002	0.000	0.000	0.000	0.000
164	A	177	GLN	0	0.012	0.020	34.930	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	178	LYS	1	0.914	0.954	36.934	0.076	0.076	0.000	0.000	0.000	0.000
166	A	179	SER	0	-0.063	-0.025	35.635	0.002	0.002	0.000	0.000	0.000	0.000
167	A	180	GLY	0	0.030	0.036	33.986	0.001	0.001	0.000	0.000	0.000	0.000
168	A	181	GLY	0	0.004	-0.004	29.863	0.002	0.002	0.000	0.000	0.000	0.000
169	A	182	PHE	0	-0.022	-0.016	29.224	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	183	TYR	0	-0.015	-0.007	25.613	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	184	PHE	0	0.004	-0.006	27.492	0.006	0.006	0.000	0.000	0.000	0.000
172	A	185	ASN	0	0.024	-0.008	22.072	-0.036	-0.036	0.000	0.000	0.000	0.000
173	A	186	SER	0	-0.017	0.007	20.005	0.009	0.009	0.000	0.000	0.000	0.000
174	A	187	GLY	0	0.036	0.021	21.867	0.009	0.009	0.000	0.000	0.000	0.000
175	A	188	MET	0	-0.077	-0.034	16.397	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	189	PHE	0	-0.007	-0.014	15.260	0.032	0.032	0.000	0.000	0.000	0.000
177	A	190	VAL	0	-0.017	0.002	9.182	-0.073	-0.073	0.000	0.000	0.000	0.000
178	A	191	PHE	0	0.042	0.012	10.028	0.124	0.124	0.000	0.000	0.000	0.000
179	A	192	GLN	0	0.024	0.025	5.577	-0.046	-0.046	0.000	0.000	0.000	0.000
180	A	193	ALA	0	0.045	0.029	7.957	0.167	0.167	0.000	0.000	0.000	0.000
181	A	194	GLY	0	0.005	-0.012	9.418	0.095	0.095	0.000	0.000	0.000	0.000
182	A	195	VAL	0	-0.001	0.015	10.151	0.037	0.037	0.000	0.000	0.000	0.000
183	A	196	PHE	0	0.023	0.015	12.126	0.043	0.043	0.000	0.000	0.000	0.000
184	A	197	LEU	0	0.000	-0.011	13.648	0.047	0.047	0.000	0.000	0.000	0.000
185	A	198	ASP	-1	-0.951	-0.964	14.810	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	199	GLU	-1	-0.886	-0.942	16.535	-0.139	-0.139	0.000	0.000	0.000	0.000
187	A	200	LEU	0	0.041	0.021	18.129	0.015	0.015	0.000	0.000	0.000	0.000
188	A	201	LYS	1	0.945	0.980	19.614	0.030	0.030	0.000	0.000	0.000	0.000
189	A	202	LYS	1	0.801	0.898	19.278	0.112	0.112	0.000	0.000	0.000	0.000
190	A	203	HIS	0	-0.017	-0.002	21.547	0.016	0.016	0.000	0.000	0.000	0.000
191	A	204	ALA	0	0.020	0.025	23.582	0.004	0.004	0.000	0.000	0.000	0.000
192	A	205	PRO	0	0.045	0.028	24.388	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	206	THR	0	-0.026	-0.035	25.514	0.004	0.004	0.000	0.000	0.000	0.000
194	A	207	ILE	0	0.051	0.029	23.439	0.003	0.003	0.000	0.000	0.000	0.000
195	A	208	LEU	0	0.000	0.004	19.300	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	209	LYS	1	0.936	0.976	22.728	0.017	0.017	0.000	0.000	0.000	0.000
197	A	210	GLY	0	0.020	0.003	25.575	0.008	0.008	0.000	0.000	0.000	0.000
198	A	211	CYS	0	0.015	0.012	21.521	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	212	GLU	-1	-0.940	-0.977	21.144	-0.024	-0.024	0.000	0.000	0.000	0.000
200	A	213	ARG	1	0.898	0.956	23.095	0.045	0.045	0.000	0.000	0.000	0.000
201	A	214	ALA	0	-0.028	-0.009	25.013	0.005	0.005	0.000	0.000	0.000	0.000
202	A	215	PHE	0	-0.006	-0.019	17.781	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	216	GLU	-1	-0.949	-0.970	23.014	0.029	0.029	0.000	0.000	0.000	0.000
204	A	217	SER	0	-0.125	-0.063	25.077	0.007	0.007	0.000	0.000	0.000	0.000
205	A	218	LEU	0	-0.031	0.001	20.791	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	219	GLU	-1	-0.934	-0.967	24.824	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	220	ASN	0	-0.036	-0.044	21.252	-0.032	-0.032	0.000	0.000	0.000	0.000
208	A	221	ALA	0	-0.024	-0.007	24.688	0.009	0.009	0.000	0.000	0.000	0.000
209	A	222	TYR	0	0.029	-0.007	21.118	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	223	PHE	0	0.031	0.031	25.832	0.000	0.000	0.000	0.000	0.000	0.000
211	A	224	PHE	0	0.013	-0.013	27.643	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	225	GLU	-1	-0.920	-0.947	26.642	-0.049	-0.049	0.000	0.000	0.000	0.000
213	A	226	LYS	1	0.855	0.934	20.297	0.169	0.169	0.000	0.000	0.000	0.000
214	A	227	LYS	1	0.977	1.001	17.006	0.044	0.044	0.000	0.000	0.000	0.000
215	A	228	ILE	0	-0.077	-0.027	21.318	-0.028	-0.028	0.000	0.000	0.000	0.000
216	A	229	ALA	0	0.069	0.041	20.983	0.018	0.018	0.000	0.000	0.000	0.000
217	A	230	ARG	1	0.855	0.925	22.855	0.054	0.054	0.000	0.000	0.000	0.000
218	A	231	LEU	0	0.086	0.040	23.295	0.011	0.011	0.000	0.000	0.000	0.000
219	A	232	SER	0	0.007	0.023	27.063	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	233	GLU	-1	-0.859	-0.949	30.452	-0.064	-0.064	0.000	0.000	0.000	0.000
221	A	234	LYS	1	0.903	0.947	32.781	0.032	0.032	0.000	0.000	0.000	0.000
222	A	235	SER	0	-0.012	-0.010	28.619	0.005	0.005	0.000	0.000	0.000	0.000
223	A	236	MET	0	0.045	0.037	25.702	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	237	GLN	0	-0.024	-0.018	29.739	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	238	ASP	-1	-0.975	-0.985	31.332	-0.055	-0.055	0.000	0.000	0.000	0.000
226	A	239	LEU	0	-0.004	0.017	25.748	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	240	GLU	-1	-0.940	-0.970	29.498	-0.085	-0.085	0.000	0.000	0.000	0.000
228	A	241	ASP	-1	-0.946	-0.971	28.551	-0.131	-0.131	0.000	0.000	0.000	0.000
229	A	242	MET	0	0.049	0.022	26.605	0.002	0.002	0.000	0.000	0.000	0.000
230	A	243	SER	0	0.027	0.020	25.383	-0.013	-0.013	0.000	0.000	0.000	0.000
231	A	244	ILE	0	0.015	0.005	19.043	0.008	0.008	0.000	0.000	0.000	0.000
232	A	245	ASP	-1	-0.816	-0.936	22.492	-0.229	-0.229	0.000	0.000	0.000	0.000
233	A	246	ILE	0	-0.019	-0.015	24.380	0.008	0.008	0.000	0.000	0.000	0.000
234	A	247	ALA	0	-0.008	-0.003	23.562	0.007	0.007	0.000	0.000	0.000	0.000
235	A	248	LEU	0	-0.019	-0.009	17.991	0.008	0.008	0.000	0.000	0.000	0.000
236	A	249	MET	0	-0.020	-0.010	17.390	0.003	0.003	0.000	0.000	0.000	0.000
237	A	250	GLN	0	0.005	0.007	22.446	0.002	0.002	0.000	0.000	0.000	0.000
238	A	251	GLN	0	-0.046	-0.027	24.356	0.013	0.013	0.000	0.000	0.000	0.000
239	A	252	SER	0	-0.051	-0.028	19.273	0.002	0.002	0.000	0.000	0.000	0.000
240	A	253	HIS	0	0.001	-0.012	21.435	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	254	LYS	1	0.854	0.936	15.870	0.147	0.147	0.000	0.000	0.000	0.000
242	A	255	ILE	0	0.051	0.042	16.310	-0.045	-0.045	0.000	0.000	0.000	0.000
243	A	256	LYS	1	0.864	0.958	15.577	0.260	0.260	0.000	0.000	0.000	0.000
244	A	257	MET	0	-0.047	-0.007	17.443	-0.019	-0.019	0.000	0.000	0.000	0.000
245	A	258	VAL	0	-0.002	-0.005	14.869	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	259	GLU	-1	-0.931	-0.960	18.290	-0.235	-0.235	0.000	0.000	0.000	0.000
247	A	260	LEU	0	-0.024	-0.020	18.837	-0.024	-0.024	0.000	0.000	0.000	0.000
248	A	261	ASN	0	-0.006	-0.001	21.721	0.026	0.026	0.000	0.000	0.000	0.000
249	A	262	ALA	0	0.038	0.006	21.823	0.001	0.001	0.000	0.000	0.000	0.000
250	A	263	LYS	1	0.892	0.935	23.956	0.172	0.172	0.000	0.000	0.000	0.000
251	A	264	TRP	0	0.037	0.022	22.825	0.007	0.007	0.000	0.000	0.000	0.000
252	A	265	SER	0	-0.071	-0.040	25.817	0.021	0.021	0.000	0.000	0.000	0.000
253	A	266	ASP	-1	-0.858	-0.920	27.044	-0.212	-0.212	0.000	0.000	0.000	0.000

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