FMO DATABASE

FMODB ID: 1N16Z

Calculation Name: 1A0P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1A0P

Chain ID: A

ChEMBL ID:

UniProt ID: P0A8P8

Base Structure: X-ray

Registration Date: 2023-09-24

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	273
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3884809.715094
FMO2-HF: Nuclear repulsion	3775498.855271
FMO2-HF: Total energy	-109310.859823
FMO2-MP2: Total energy	-109634.251756

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:3:GLN)

Summations of interaction energy for fragment #1(A:3:GLN)

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.
-27.884	-28.28	11.707	-4.7	-6.611	0.034

Interaction energy analysis for fragmet #1(A:3:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.080 / q_NPA : 0.025

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	5	LEU	0	0.047	0.023	3.350	-2.259	-0.485	-0.005	-0.783	-0.986	0.001
4	A	6	ALA	0	-0.011	0.000	3.171	0.066	0.616	0.056	-0.161	-0.445	0.000
5	A	7	ARG	1	0.887	0.933	1.838	-26.556	-29.276	11.656	-3.756	-5.180	0.033
6	A	8	ILE	0	0.013	0.016	6.338	0.185	0.185	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.802	-0.907	8.046	-0.142	-0.142	0.000	0.000	0.000	0.000
8	A	10	GLN	0	0.037	0.008	7.190	0.322	0.322	0.000	0.000	0.000	0.000
9	A	11	PHE	0	0.006	0.012	10.247	0.053	0.053	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.035	-0.020	12.280	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	13	ASP	-1	-0.867	-0.924	12.521	-0.107	-0.107	0.000	0.000	0.000	0.000
12	A	14	ALA	0	-0.026	-0.009	14.349	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	15	LEU	0	-0.020	-0.016	16.272	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	16	TRP	0	0.004	0.008	17.797	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	17	LEU	0	0.038	0.027	17.283	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.843	-0.893	19.821	0.405	0.405	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.892	0.945	22.491	-0.114	-0.114	0.000	0.000	0.000	0.000
18	A	20	ASN	0	-0.011	0.000	23.355	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.008	-0.002	20.534	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	22	ALA	0	0.061	0.029	23.402	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.768	-0.897	18.877	0.013	0.013	0.000	0.000	0.000	0.000
22	A	24	ASN	0	-0.007	0.013	20.999	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	25	THR	0	0.002	-0.016	21.454	0.010	0.010	0.000	0.000	0.000	0.000
24	A	26	LEU	0	0.001	0.013	17.787	0.037	0.037	0.000	0.000	0.000	0.000
25	A	27	ASN	0	-0.007	-0.003	16.837	0.021	0.021	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.016	0.007	16.927	0.007	0.007	0.000	0.000	0.000	0.000
27	A	29	TYR	0	0.002	-0.022	16.117	0.030	0.030	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.844	0.900	12.042	0.144	0.144	0.000	0.000	0.000	0.000
29	A	31	ARG	1	0.936	0.989	12.500	-0.099	-0.099	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.891	-0.957	14.395	0.309	0.309	0.000	0.000	0.000	0.000
31	A	33	LEU	0	-0.017	-0.015	11.671	0.069	0.069	0.000	0.000	0.000	0.000
32	A	34	SER	0	-0.026	-0.026	9.648	0.103	0.103	0.000	0.000	0.000	0.000
33	A	35	MET	0	-0.017	0.007	10.636	0.111	0.111	0.000	0.000	0.000	0.000
34	A	36	MET	0	-0.001	0.010	12.290	0.119	0.119	0.000	0.000	0.000	0.000
35	A	37	VAL	0	0.008	-0.020	6.932	0.109	0.109	0.000	0.000	0.000	0.000
36	A	38	GLU	-1	-0.883	-0.920	9.627	0.451	0.451	0.000	0.000	0.000	0.000
37	A	39	TRP	0	-0.053	-0.039	10.691	0.030	0.030	0.000	0.000	0.000	0.000
38	A	40	LEU	0	-0.006	-0.005	10.665	-0.048	-0.048	0.000	0.000	0.000	0.000
39	A	41	HIS	0	-0.028	-0.014	5.048	-0.513	-0.513	0.000	0.000	0.000	0.000
40	A	42	HIS	0	-0.097	-0.057	10.584	-0.135	-0.135	0.000	0.000	0.000	0.000
41	A	43	ARG	1	0.771	0.877	13.755	-0.657	-0.657	0.000	0.000	0.000	0.000
42	A	44	GLY	0	-0.008	0.007	12.351	-0.030	-0.030	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.061	-0.013	11.179	0.177	0.177	0.000	0.000	0.000	0.000
44	A	46	THR	0	0.004	-0.034	5.296	0.540	0.540	0.000	0.000	0.000	0.000
45	A	47	LEU	0	-0.023	-0.023	6.244	-0.507	-0.507	0.000	0.000	0.000	0.000
46	A	48	ALA	0	-0.013	-0.006	6.753	-0.461	-0.461	0.000	0.000	0.000	0.000
47	A	49	THR	0	0.020	0.013	8.774	-0.330	-0.330	0.000	0.000	0.000	0.000
48	A	50	ALA	0	-0.018	0.019	11.265	-0.312	-0.312	0.000	0.000	0.000	0.000
49	A	51	GLN	0	0.019	-0.005	13.293	-0.039	-0.039	0.000	0.000	0.000	0.000
50	A	52	SER	0	0.034	-0.010	16.945	0.002	0.002	0.000	0.000	0.000	0.000
51	A	53	ASP	-1	-0.897	-0.939	19.790	0.532	0.532	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.797	-0.892	16.324	0.876	0.876	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.026	-0.024	14.455	-0.042	-0.042	0.000	0.000	0.000	0.000
54	A	56	GLN	0	0.004	0.000	18.343	-0.071	-0.071	0.000	0.000	0.000	0.000
55	A	57	ALA	0	-0.002	0.004	20.489	-0.051	-0.051	0.000	0.000	0.000	0.000
56	A	58	LEU	0	-0.041	-0.018	15.173	-0.046	-0.046	0.000	0.000	0.000	0.000
57	A	59	LEU	0	-0.028	-0.012	19.615	-0.051	-0.051	0.000	0.000	0.000	0.000
58	A	60	ALA	0	0.028	0.046	22.340	-0.048	-0.048	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.835	-0.914	20.883	0.343	0.343	0.000	0.000	0.000	0.000
60	A	62	ARG	1	0.850	0.926	23.594	-0.229	-0.229	0.000	0.000	0.000	0.000
61	A	63	LEU	0	-0.021	-0.010	24.850	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	71	SER	0	0.067	0.029	23.586	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	72	SER	0	0.084	0.031	23.579	0.013	0.013	0.000	0.000	0.000	0.000
64	A	73	ALA	0	0.021	0.018	24.010	0.028	0.028	0.000	0.000	0.000	0.000
65	A	74	ARG	1	0.802	0.910	22.195	-0.254	-0.254	0.000	0.000	0.000	0.000
66	A	75	LEU	0	0.162	0.088	17.365	0.022	0.022	0.000	0.000	0.000	0.000
67	A	76	LEU	0	0.045	0.032	19.199	0.059	0.059	0.000	0.000	0.000	0.000
68	A	77	SER	0	-0.089	-0.049	20.506	0.029	0.029	0.000	0.000	0.000	0.000
69	A	78	ALA	0	0.029	0.011	16.751	0.023	0.023	0.000	0.000	0.000	0.000
70	A	79	VAL	0	0.025	0.003	15.710	0.069	0.069	0.000	0.000	0.000	0.000
71	A	80	ARG	1	0.870	0.923	16.155	-0.450	-0.450	0.000	0.000	0.000	0.000
72	A	81	ARG	1	0.863	0.942	17.942	-0.336	-0.336	0.000	0.000	0.000	0.000
73	A	82	LEU	0	0.021	0.013	10.151	0.005	0.005	0.000	0.000	0.000	0.000
74	A	83	PHE	0	0.045	0.010	11.432	0.114	0.114	0.000	0.000	0.000	0.000
75	A	84	GLN	0	0.047	0.037	14.470	0.021	0.021	0.000	0.000	0.000	0.000
76	A	85	TYR	0	-0.048	-0.022	10.084	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	86	LEU	0	0.010	-0.005	8.159	0.014	0.014	0.000	0.000	0.000	0.000
78	A	87	TYR	0	0.005	0.029	12.024	0.054	0.054	0.000	0.000	0.000	0.000
79	A	88	ARG	1	0.739	0.840	15.328	-0.605	-0.605	0.000	0.000	0.000	0.000
80	A	89	GLU	-1	-0.729	-0.839	11.993	0.760	0.760	0.000	0.000	0.000	0.000
81	A	90	LYS	1	0.913	0.948	13.212	-0.774	-0.774	0.000	0.000	0.000	0.000
82	A	91	PHE	0	-0.037	-0.024	5.362	0.043	0.043	0.000	0.000	0.000	0.000
83	A	92	ARG	1	0.764	0.872	9.913	-1.399	-1.399	0.000	0.000	0.000	0.000
84	A	93	GLU	-1	-0.887	-0.938	12.599	0.827	0.827	0.000	0.000	0.000	0.000
85	A	94	ASP	-1	-0.829	-0.921	15.674	1.157	1.157	0.000	0.000	0.000	0.000
86	A	95	ASP	-1	-0.796	-0.890	15.925	0.983	0.983	0.000	0.000	0.000	0.000
87	A	96	PRO	0	0.012	0.025	14.346	-0.125	-0.125	0.000	0.000	0.000	0.000
88	A	97	SER	0	-0.072	-0.087	17.237	-0.118	-0.118	0.000	0.000	0.000	0.000
89	A	98	ALA	0	-0.003	0.010	19.038	-0.093	-0.093	0.000	0.000	0.000	0.000
90	A	99	HIS	0	0.072	0.028	21.987	-0.030	-0.030	0.000	0.000	0.000	0.000
91	A	100	LEU	0	-0.101	-0.029	19.389	-0.071	-0.071	0.000	0.000	0.000	0.000
92	A	111	LYS	1	0.887	0.925	18.685	-0.637	-0.637	0.000	0.000	0.000	0.000
93	A	112	ASP	-1	-0.923	-0.948	22.010	0.463	0.463	0.000	0.000	0.000	0.000
94	A	113	LEU	0	-0.036	-0.024	25.110	-0.039	-0.039	0.000	0.000	0.000	0.000
95	A	114	SER	0	0.015	0.009	25.438	0.022	0.022	0.000	0.000	0.000	0.000
96	A	115	GLU	-1	-0.761	-0.871	24.221	0.284	0.284	0.000	0.000	0.000	0.000
97	A	116	ALA	0	0.068	0.031	27.412	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	117	GLN	0	-0.065	-0.025	29.704	0.003	0.003	0.000	0.000	0.000	0.000
99	A	118	VAL	0	0.028	0.014	25.205	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	119	GLU	-1	-0.831	-0.916	28.619	0.166	0.166	0.000	0.000	0.000	0.000
101	A	120	ARG	1	0.897	0.942	31.083	-0.197	-0.197	0.000	0.000	0.000	0.000
102	A	121	LEU	0	-0.012	-0.008	28.736	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	122	LEU	0	-0.019	-0.012	27.353	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	123	GLN	0	-0.048	-0.024	31.751	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	124	ALA	0	-0.019	0.001	35.333	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	125	PRO	0	-0.061	-0.027	34.415	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	126	LEU	0	0.020	0.024	37.616	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	127	ILE	0	-0.016	-0.020	37.568	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	128	ASP	-1	-0.889	-0.937	40.206	0.053	0.053	0.000	0.000	0.000	0.000
110	A	129	GLN	0	-0.008	-0.002	42.199	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	130	PRO	0	0.016	0.005	41.108	0.005	0.005	0.000	0.000	0.000	0.000
112	A	131	LEU	0	-0.051	-0.022	38.383	0.002	0.002	0.000	0.000	0.000	0.000
113	A	132	GLU	-1	-0.781	-0.900	37.545	0.102	0.102	0.000	0.000	0.000	0.000
114	A	133	LEU	0	0.028	0.033	36.640	0.007	0.007	0.000	0.000	0.000	0.000
115	A	134	ARG	1	0.813	0.879	34.239	-0.079	-0.079	0.000	0.000	0.000	0.000
116	A	135	ASP	-1	-0.758	-0.838	33.136	0.108	0.108	0.000	0.000	0.000	0.000
117	A	136	LYS	1	0.830	0.913	31.810	-0.095	-0.095	0.000	0.000	0.000	0.000
118	A	137	ALA	0	0.032	0.017	31.289	0.007	0.007	0.000	0.000	0.000	0.000
119	A	138	MET	0	-0.061	-0.023	29.035	0.000	0.000	0.000	0.000	0.000	0.000
120	A	139	LEU	0	-0.012	-0.019	27.427	0.015	0.015	0.000	0.000	0.000	0.000
121	A	140	GLU	-1	-0.780	-0.878	26.703	0.146	0.146	0.000	0.000	0.000	0.000
122	A	141	VAL	0	0.012	0.015	24.213	0.002	0.002	0.000	0.000	0.000	0.000
123	A	142	LEU	0	-0.094	-0.026	22.860	0.013	0.013	0.000	0.000	0.000	0.000
124	A	143	TYR	0	-0.013	-0.014	21.819	0.031	0.031	0.000	0.000	0.000	0.000
125	A	144	ALA	0	0.091	0.062	21.929	0.032	0.032	0.000	0.000	0.000	0.000
126	A	145	THR	0	-0.077	-0.056	19.891	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	146	GLY	0	0.034	0.016	17.603	0.009	0.009	0.000	0.000	0.000	0.000
128	A	147	LEU	0	-0.045	-0.006	17.661	0.045	0.045	0.000	0.000	0.000	0.000
129	A	148	ARG	1	0.799	0.887	15.098	-0.474	-0.474	0.000	0.000	0.000	0.000
130	A	149	VAL	0	0.047	0.011	20.860	-0.034	-0.034	0.000	0.000	0.000	0.000
131	A	150	SER	0	-0.077	-0.060	22.648	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	151	GLU	-1	-0.743	-0.845	18.600	0.116	0.116	0.000	0.000	0.000	0.000
133	A	152	LEU	0	0.015	0.017	23.090	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	153	VAL	0	-0.037	-0.020	25.643	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	154	GLY	0	-0.018	-0.012	26.869	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	155	LEU	0	-0.003	0.024	24.207	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	156	THR	0	-0.011	-0.009	28.036	0.006	0.006	0.000	0.000	0.000	0.000
138	A	157	MET	0	0.004	-0.012	30.704	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	158	SER	0	-0.021	-0.020	31.227	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	159	ASP	-1	-0.827	-0.867	26.599	-0.063	-0.063	0.000	0.000	0.000	0.000
141	A	160	ILE	0	-0.009	-0.011	26.999	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	161	SER	0	-0.024	-0.009	28.560	0.000	0.000	0.000	0.000	0.000	0.000
143	A	162	LEU	0	0.073	0.038	29.283	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	163	ARG	1	0.966	0.985	30.873	0.110	0.110	0.000	0.000	0.000	0.000
145	A	164	GLN	0	-0.037	-0.019	27.245	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	165	GLY	0	0.059	0.040	26.685	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	166	VAL	0	-0.047	-0.020	23.041	0.003	0.003	0.000	0.000	0.000	0.000
148	A	167	VAL	0	0.012	0.003	23.453	0.010	0.010	0.000	0.000	0.000	0.000
149	A	168	ARG	1	0.755	0.860	22.649	0.096	0.096	0.000	0.000	0.000	0.000
150	A	169	VAL	0	-0.003	-0.014	19.798	0.026	0.026	0.000	0.000	0.000	0.000
151	A	170	ILE	0	0.051	0.031	20.337	-0.033	-0.033	0.000	0.000	0.000	0.000
152	A	171	GLY	0	0.022	-0.003	17.741	0.033	0.033	0.000	0.000	0.000	0.000
153	A	172	LYS	1	0.796	0.902	12.898	0.057	0.057	0.000	0.000	0.000	0.000
154	A	173	GLY	0	-0.035	-0.013	17.476	-0.052	-0.052	0.000	0.000	0.000	0.000
155	A	174	ASN	0	0.022	-0.008	19.886	0.034	0.034	0.000	0.000	0.000	0.000
156	A	175	LYS	1	0.913	0.969	13.547	0.448	0.448	0.000	0.000	0.000	0.000
157	A	176	GLU	-1	-0.833	-0.886	18.402	-0.122	-0.122	0.000	0.000	0.000	0.000
158	A	177	ARG	1	0.807	0.893	15.313	-0.040	-0.040	0.000	0.000	0.000	0.000
159	A	178	LEU	0	0.023	0.004	18.729	0.039	0.039	0.000	0.000	0.000	0.000
160	A	179	VAL	0	-0.013	-0.011	17.466	-0.021	-0.021	0.000	0.000	0.000	0.000
161	A	180	PRO	0	0.022	0.009	19.004	0.018	0.018	0.000	0.000	0.000	0.000
162	A	181	LEU	0	-0.044	-0.012	21.682	0.032	0.032	0.000	0.000	0.000	0.000
163	A	182	GLY	0	0.048	0.021	24.418	0.024	0.024	0.000	0.000	0.000	0.000
164	A	183	GLU	-1	-0.884	-0.956	25.437	-0.036	-0.036	0.000	0.000	0.000	0.000
165	A	184	GLU	-1	-0.837	-0.910	28.397	0.067	0.067	0.000	0.000	0.000	0.000
166	A	185	ALA	0	-0.005	-0.005	26.738	0.000	0.000	0.000	0.000	0.000	0.000
167	A	186	VAL	0	-0.035	-0.016	28.243	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	187	TYR	0	0.071	0.048	30.575	0.000	0.000	0.000	0.000	0.000	0.000
169	A	188	TRP	0	0.011	-0.015	31.432	0.002	0.002	0.000	0.000	0.000	0.000
170	A	189	LEU	0	-0.046	-0.030	28.716	0.002	0.002	0.000	0.000	0.000	0.000
171	A	190	GLU	-1	-0.923	-0.972	33.123	-0.027	-0.027	0.000	0.000	0.000	0.000
172	A	191	THR	0	0.011	-0.006	36.065	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	192	TYR	0	-0.025	-0.046	34.284	0.004	0.004	0.000	0.000	0.000	0.000
174	A	193	LEU	0	-0.063	-0.037	34.572	0.000	0.000	0.000	0.000	0.000	0.000
175	A	194	GLU	-1	-0.916	-0.931	38.297	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	195	HIS	0	0.020	-0.011	41.084	0.001	0.001	0.000	0.000	0.000	0.000
177	A	196	GLY	0	0.009	-0.010	39.447	0.006	0.006	0.000	0.000	0.000	0.000
178	A	197	ARG	1	0.781	0.877	35.998	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	198	PRO	0	0.027	0.011	39.595	0.001	0.001	0.000	0.000	0.000	0.000
180	A	199	TRP	0	0.022	0.013	43.157	0.000	0.000	0.000	0.000	0.000	0.000
181	A	200	LEU	0	-0.072	-0.019	38.717	0.004	0.004	0.000	0.000	0.000	0.000
182	A	201	LEU	0	-0.046	-0.022	39.479	0.002	0.002	0.000	0.000	0.000	0.000
183	A	202	ASN	0	-0.072	-0.043	43.625	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	203	GLY	0	0.034	0.025	46.067	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	204	VAL	0	-0.055	-0.028	43.391	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	205	SER	0	-0.013	-0.005	42.528	0.001	0.001	0.000	0.000	0.000	0.000
187	A	206	ILE	0	-0.003	-0.003	37.182	0.002	0.002	0.000	0.000	0.000	0.000
188	A	207	ASP	-1	-0.803	-0.893	33.983	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	208	VAL	0	0.004	-0.009	32.437	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	209	LEU	0	0.002	0.016	29.252	0.001	0.001	0.000	0.000	0.000	0.000
191	A	210	PHE	0	0.030	0.017	28.684	0.003	0.003	0.000	0.000	0.000	0.000
192	A	211	PRO	0	0.004	0.027	33.689	0.008	0.008	0.000	0.000	0.000	0.000
193	A	212	SER	0	-0.022	-0.037	36.742	0.006	0.006	0.000	0.000	0.000	0.000
194	A	213	GLN	0	0.061	0.019	38.705	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	214	ARG	1	0.900	0.951	41.953	-0.046	-0.046	0.000	0.000	0.000	0.000
196	A	215	ALA	0	0.030	0.025	41.233	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	216	GLN	0	0.014	0.020	38.681	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	217	GLN	0	0.010	0.020	30.868	0.003	0.003	0.000	0.000	0.000	0.000
199	A	218	MET	0	-0.028	0.009	32.972	0.003	0.003	0.000	0.000	0.000	0.000
200	A	219	THR	0	0.044	-0.002	31.232	0.004	0.004	0.000	0.000	0.000	0.000
201	A	220	ARG	1	0.928	0.943	25.240	-0.199	-0.199	0.000	0.000	0.000	0.000
202	A	221	GLN	0	0.000	0.005	28.867	0.005	0.005	0.000	0.000	0.000	0.000
203	A	222	THR	0	0.003	-0.002	31.374	0.000	0.000	0.000	0.000	0.000	0.000
204	A	223	PHE	0	0.051	0.020	28.710	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	224	TRP	0	0.033	0.019	25.488	0.006	0.006	0.000	0.000	0.000	0.000
206	A	225	HIS	0	0.001	-0.010	30.631	0.010	0.010	0.000	0.000	0.000	0.000
207	A	226	ARG	1	0.785	0.889	33.456	-0.112	-0.112	0.000	0.000	0.000	0.000
208	A	227	ILE	0	0.031	0.019	27.326	0.002	0.002	0.000	0.000	0.000	0.000
209	A	228	LYS	1	0.760	0.866	31.532	-0.188	-0.188	0.000	0.000	0.000	0.000
210	A	229	HIS	0	-0.006	0.002	33.747	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	230	TYR	0	0.029	-0.023	33.140	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	231	ALA	0	0.002	0.002	31.660	0.004	0.004	0.000	0.000	0.000	0.000
213	A	232	VAL	0	-0.026	-0.020	33.469	0.003	0.003	0.000	0.000	0.000	0.000
214	A	233	LEU	0	-0.002	0.003	37.089	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	234	ALA	0	0.003	0.014	33.653	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	235	GLY	0	-0.012	0.010	35.566	0.004	0.004	0.000	0.000	0.000	0.000
217	A	236	ILE	0	-0.045	-0.025	30.088	0.016	0.016	0.000	0.000	0.000	0.000
218	A	237	ASP	-1	-0.780	-0.876	32.251	0.229	0.229	0.000	0.000	0.000	0.000
219	A	238	SER	0	0.013	0.001	31.896	0.016	0.016	0.000	0.000	0.000	0.000
220	A	239	GLU	-1	-0.838	-0.909	32.049	0.199	0.199	0.000	0.000	0.000	0.000
221	A	240	LYS	1	0.812	0.893	29.761	-0.244	-0.244	0.000	0.000	0.000	0.000
222	A	241	LEU	0	-0.013	0.019	26.568	0.033	0.033	0.000	0.000	0.000	0.000
223	A	242	SER	0	0.018	0.001	24.251	0.000	0.000	0.000	0.000	0.000	0.000
224	A	243	PRO	0	-0.013	-0.026	22.009	0.021	0.021	0.000	0.000	0.000	0.000
225	A	244	HIS	0	0.038	0.031	18.242	-0.013	-0.013	0.000	0.000	0.000	0.000
226	A	245	VAL	0	0.036	0.019	19.414	0.047	0.047	0.000	0.000	0.000	0.000
227	A	246	LEU	0	-0.005	0.012	21.634	0.001	0.001	0.000	0.000	0.000	0.000
228	A	247	ARG	1	0.784	0.859	14.036	-0.582	-0.582	0.000	0.000	0.000	0.000
229	A	248	HIS	0	0.070	0.036	15.524	-0.083	-0.083	0.000	0.000	0.000	0.000
230	A	249	ALA	0	0.006	0.013	18.716	0.010	0.010	0.000	0.000	0.000	0.000
231	A	250	PHE	0	0.005	-0.012	21.470	-0.027	-0.027	0.000	0.000	0.000	0.000
232	A	251	ALA	0	0.052	0.030	16.692	-0.026	-0.026	0.000	0.000	0.000	0.000
233	A	252	THR	0	-0.039	-0.022	18.658	0.014	0.014	0.000	0.000	0.000	0.000
234	A	253	HIS	0	-0.015	-0.004	19.514	-0.023	-0.023	0.000	0.000	0.000	0.000
235	A	254	LEU	0	-0.005	0.006	19.138	-0.036	-0.036	0.000	0.000	0.000	0.000
236	A	255	LEU	0	-0.014	-0.016	15.552	-0.044	-0.044	0.000	0.000	0.000	0.000
237	A	256	ASN	0	-0.057	-0.038	19.413	-0.030	-0.030	0.000	0.000	0.000	0.000
238	A	257	HIS	1	0.806	0.892	22.368	-0.230	-0.230	0.000	0.000	0.000	0.000
239	A	258	GLY	0	0.009	0.023	23.278	-0.021	-0.021	0.000	0.000	0.000	0.000
240	A	259	ALA	0	-0.007	-0.005	24.250	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	260	ASP	-1	-0.796	-0.894	22.328	0.014	0.014	0.000	0.000	0.000	0.000
242	A	261	LEU	0	0.005	0.006	19.097	-0.044	-0.044	0.000	0.000	0.000	0.000
243	A	262	ARG	1	0.884	0.930	19.614	0.123	0.123	0.000	0.000	0.000	0.000
244	A	263	VAL	0	0.032	0.017	18.563	0.022	0.022	0.000	0.000	0.000	0.000
245	A	264	VAL	0	0.001	-0.004	14.838	-0.034	-0.034	0.000	0.000	0.000	0.000
246	A	265	GLN	0	0.020	0.005	14.702	0.042	0.042	0.000	0.000	0.000	0.000
247	A	266	MET	0	-0.039	-0.021	16.300	0.035	0.035	0.000	0.000	0.000	0.000
248	A	267	LEU	0	-0.027	-0.020	12.289	-0.079	-0.079	0.000	0.000	0.000	0.000
249	A	268	LEU	0	-0.088	-0.039	10.422	-0.047	-0.047	0.000	0.000	0.000	0.000
250	A	269	GLY	0	0.031	0.031	12.014	0.178	0.178	0.000	0.000	0.000	0.000
251	A	270	HIS	0	-0.047	-0.017	14.812	0.100	0.100	0.000	0.000	0.000	0.000
252	A	271	SER	0	-0.042	-0.033	10.326	0.055	0.055	0.000	0.000	0.000	0.000
253	A	272	ASP	-1	-0.862	-0.915	11.435	1.372	1.372	0.000	0.000	0.000	0.000
254	A	273	LEU	0	-0.033	-0.019	10.794	0.279	0.279	0.000	0.000	0.000	0.000
255	A	274	SER	0	-0.016	0.008	9.301	-0.140	-0.140	0.000	0.000	0.000	0.000
256	A	275	THR	0	-0.012	-0.034	11.223	-0.214	-0.214	0.000	0.000	0.000	0.000
257	A	276	THR	0	0.006	-0.029	9.837	-0.218	-0.218	0.000	0.000	0.000	0.000
258	A	277	GLN	0	-0.028	0.017	7.576	0.368	0.368	0.000	0.000	0.000	0.000
259	A	278	ILE	0	0.036	0.026	9.842	-0.311	-0.311	0.000	0.000	0.000	0.000
260	A	279	TYR	0	-0.011	-0.014	13.378	-0.126	-0.126	0.000	0.000	0.000	0.000
261	A	280	THR	0	-0.046	-0.024	8.758	-0.185	-0.185	0.000	0.000	0.000	0.000
262	A	281	HIS	0	0.012	0.009	8.961	0.034	0.034	0.000	0.000	0.000	0.000
263	A	282	VAL	0	0.006	0.007	12.637	-0.133	-0.133	0.000	0.000	0.000	0.000
264	A	283	ALA	0	-0.007	0.000	14.921	-0.063	-0.063	0.000	0.000	0.000	0.000
265	A	284	THR	0	-0.023	-0.027	12.444	-0.118	-0.118	0.000	0.000	0.000	0.000
266	A	285	GLU	-1	-0.799	-0.877	14.880	-0.326	-0.326	0.000	0.000	0.000	0.000
267	A	286	ARG	1	0.799	0.856	17.472	-0.044	-0.044	0.000	0.000	0.000	0.000
268	A	287	LEU	0	-0.005	-0.002	16.983	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	288	ARG	1	0.796	0.894	17.648	0.326	0.326	0.000	0.000	0.000	0.000
270	A	289	GLN	0	-0.047	-0.026	19.678	0.017	0.017	0.000	0.000	0.000	0.000
271	A	290	LEU	0	-0.007	0.005	22.766	0.006	0.006	0.000	0.000	0.000	0.000
272	A	291	HIS	0	-0.068	-0.027	20.026	0.030	0.030	0.000	0.000	0.000	0.000
273	A	292	GLN	0	-0.033	-0.012	23.821	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLN)