FMO DATABASE

FMODB ID: YV5N2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3883485.589617
FMO2-HF: Nuclear repulsion	3774180.600099
FMO2-HF: Total energy	-109304.989518
FMO2-MP2: Total energy	-109629.026639

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.
-4.964	-1.802	6.572	-3.786	-5.947	-0.003

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 : 0.024 / q_NPA : -0.004

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	0.048	0.012	2.945	-2.666	-0.091	0.013	-1.152	-1.436	0.001
4	A	6	ALA	0	0.009	0.015	2.784	0.278	1.053	0.254	-0.298	-0.729	0.000
5	A	7	ARG	1	0.883	0.957	2.186	-5.791	-5.979	6.305	-2.336	-3.782	-0.004
6	A	8	ILE	0	0.008	0.006	5.997	0.638	0.638	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.829	-0.911	7.663	-0.888	-0.888	0.000	0.000	0.000	0.000
8	A	10	GLN	0	0.004	-0.004	7.041	0.406	0.406	0.000	0.000	0.000	0.000
9	A	11	PHE	0	0.039	0.020	9.731	0.183	0.183	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.023	-0.015	11.920	0.118	0.118	0.000	0.000	0.000	0.000
11	A	13	ASP	-1	-0.861	-0.922	11.978	-0.398	-0.398	0.000	0.000	0.000	0.000
12	A	14	ALA	0	-0.041	-0.013	13.842	0.072	0.072	0.000	0.000	0.000	0.000
13	A	15	LEU	0	-0.055	-0.035	15.538	0.030	0.030	0.000	0.000	0.000	0.000
14	A	16	TRP	0	-0.018	-0.013	17.172	0.022	0.022	0.000	0.000	0.000	0.000
15	A	17	LEU	0	0.028	0.016	17.269	0.032	0.032	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-1.034	-1.012	20.082	0.078	0.078	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.880	0.919	22.673	0.049	0.049	0.000	0.000	0.000	0.000
18	A	20	ASN	0	0.002	0.005	22.744	0.000	0.000	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.051	-0.008	20.600	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	22	ALA	0	0.085	0.010	22.613	0.009	0.009	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.865	-0.931	19.336	-0.334	-0.334	0.000	0.000	0.000	0.000
22	A	24	ASN	0	0.037	0.028	20.508	-0.035	-0.035	0.000	0.000	0.000	0.000
23	A	25	THR	0	-0.059	0.002	20.908	-0.029	-0.029	0.000	0.000	0.000	0.000
24	A	26	LEU	0	0.061	0.023	16.840	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	27	ASN	0	-0.025	-0.010	16.716	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.003	0.002	17.091	-0.035	-0.035	0.000	0.000	0.000	0.000
27	A	29	TYR	0	0.019	-0.014	15.772	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.903	0.950	11.582	0.648	0.648	0.000	0.000	0.000	0.000
29	A	31	ARG	1	0.936	1.001	12.752	0.299	0.299	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.912	-0.947	14.627	-0.295	-0.295	0.000	0.000	0.000	0.000
31	A	33	LEU	0	-0.031	-0.023	11.732	0.011	0.011	0.000	0.000	0.000	0.000
32	A	34	SER	0	-0.029	-0.059	10.006	-0.066	-0.066	0.000	0.000	0.000	0.000
33	A	35	MET	0	0.012	0.018	11.040	0.007	0.007	0.000	0.000	0.000	0.000
34	A	36	MET	0	0.006	0.025	13.239	0.011	0.011	0.000	0.000	0.000	0.000
35	A	37	VAL	0	0.006	-0.019	6.663	0.024	0.024	0.000	0.000	0.000	0.000
36	A	38	GLU	-1	-0.952	-0.974	10.097	-0.537	-0.537	0.000	0.000	0.000	0.000
37	A	39	TRP	0	-0.049	-0.036	11.444	0.018	0.018	0.000	0.000	0.000	0.000
38	A	40	LEU	0	-0.014	-0.024	11.203	0.019	0.019	0.000	0.000	0.000	0.000
39	A	41	HIS	0	-0.027	-0.011	5.692	-0.104	-0.104	0.000	0.000	0.000	0.000
40	A	42	HIS	0	-0.027	0.002	10.827	-0.035	-0.035	0.000	0.000	0.000	0.000
41	A	43	ARG	1	0.788	0.887	14.359	0.258	0.258	0.000	0.000	0.000	0.000
42	A	44	GLY	0	-0.027	-0.006	13.140	0.066	0.066	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.075	-0.038	11.107	-0.024	-0.024	0.000	0.000	0.000	0.000
44	A	46	THR	0	0.028	0.026	6.499	0.016	0.016	0.000	0.000	0.000	0.000
45	A	47	LEU	0	-0.010	-0.024	6.474	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.000	-0.019	7.655	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	49	THR	0	0.002	0.006	9.383	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	50	ALA	0	-0.031	0.003	11.613	-0.068	-0.068	0.000	0.000	0.000	0.000
49	A	51	GLN	0	0.062	0.031	13.615	0.031	0.031	0.000	0.000	0.000	0.000
50	A	52	SER	0	0.041	0.011	17.208	-0.040	-0.040	0.000	0.000	0.000	0.000
51	A	53	ASP	-1	-0.914	-0.953	19.998	0.023	0.023	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.851	-0.907	16.671	0.018	0.018	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.050	-0.054	14.891	-0.038	-0.038	0.000	0.000	0.000	0.000
54	A	56	GLN	0	0.011	-0.006	18.790	-0.038	-0.038	0.000	0.000	0.000	0.000
55	A	57	ALA	0	0.020	0.014	20.723	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	58	LEU	0	-0.024	-0.007	15.985	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	59	LEU	0	-0.052	-0.036	20.252	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.009	0.011	22.546	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.926	-0.950	21.037	-0.215	-0.215	0.000	0.000	0.000	0.000
60	A	62	ARG	1	0.898	0.938	23.328	0.127	0.127	0.000	0.000	0.000	0.000
61	A	63	LEU	0	0.048	0.068	24.757	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	71	SER	0	0.014	-0.032	23.516	0.005	0.005	0.000	0.000	0.000	0.000
63	A	72	SER	0	0.091	0.057	23.708	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	73	ALA	0	0.035	0.029	23.920	0.002	0.002	0.000	0.000	0.000	0.000
65	A	74	ARG	1	0.905	0.957	22.549	0.130	0.130	0.000	0.000	0.000	0.000
66	A	75	LEU	0	0.146	0.114	17.671	0.003	0.003	0.000	0.000	0.000	0.000
67	A	76	LEU	0	0.039	0.013	19.535	0.001	0.001	0.000	0.000	0.000	0.000
68	A	77	SER	0	-0.137	-0.106	20.642	0.012	0.012	0.000	0.000	0.000	0.000
69	A	78	ALA	0	0.033	0.011	16.503	0.016	0.016	0.000	0.000	0.000	0.000
70	A	79	VAL	0	0.039	0.011	15.990	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	80	ARG	1	0.920	0.971	16.754	-0.024	-0.024	0.000	0.000	0.000	0.000
72	A	81	ARG	1	0.864	0.944	17.829	0.090	0.090	0.000	0.000	0.000	0.000
73	A	82	LEU	0	0.020	0.013	10.374	0.034	0.034	0.000	0.000	0.000	0.000
74	A	83	PHE	0	0.024	0.007	12.354	0.049	0.049	0.000	0.000	0.000	0.000
75	A	84	GLN	0	0.031	0.013	15.086	0.053	0.053	0.000	0.000	0.000	0.000
76	A	85	TYR	0	-0.051	-0.030	10.275	0.079	0.079	0.000	0.000	0.000	0.000
77	A	86	LEU	0	0.033	-0.011	8.240	0.054	0.054	0.000	0.000	0.000	0.000
78	A	87	TYR	0	0.020	0.058	12.274	0.127	0.127	0.000	0.000	0.000	0.000
79	A	88	ARG	1	0.882	0.942	15.388	-0.148	-0.148	0.000	0.000	0.000	0.000
80	A	89	GLU	-1	-0.901	-0.934	11.689	0.547	0.547	0.000	0.000	0.000	0.000
81	A	90	LYS	1	0.947	0.972	13.109	-0.467	-0.467	0.000	0.000	0.000	0.000
82	A	91	PHE	0	-0.097	-0.049	5.511	0.036	0.036	0.000	0.000	0.000	0.000
83	A	92	ARG	1	0.836	0.899	10.251	-0.232	-0.232	0.000	0.000	0.000	0.000
84	A	93	GLU	-1	-0.919	-0.954	12.499	0.545	0.545	0.000	0.000	0.000	0.000
85	A	94	ASP	-1	-0.806	-0.899	15.794	0.406	0.406	0.000	0.000	0.000	0.000
86	A	95	ASP	-1	-0.803	-0.895	15.980	0.202	0.202	0.000	0.000	0.000	0.000
87	A	96	PRO	0	0.033	0.023	14.736	-0.048	-0.048	0.000	0.000	0.000	0.000
88	A	97	SER	0	-0.074	-0.093	17.814	-0.051	-0.051	0.000	0.000	0.000	0.000
89	A	98	ALA	0	-0.041	-0.028	19.563	-0.030	-0.030	0.000	0.000	0.000	0.000
90	A	99	HIS	0	0.033	0.009	22.353	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	100	LEU	0	-0.047	0.007	19.843	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	111	LYS	1	0.953	0.955	19.327	-0.650	-0.650	0.000	0.000	0.000	0.000
93	A	112	ASP	-1	-0.916	-0.963	22.244	0.280	0.280	0.000	0.000	0.000	0.000
94	A	113	LEU	0	-0.047	-0.012	24.990	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	114	SER	0	-0.056	-0.025	25.730	0.032	0.032	0.000	0.000	0.000	0.000
96	A	115	GLU	-1	-0.876	-0.959	25.663	0.428	0.428	0.000	0.000	0.000	0.000
97	A	116	ALA	0	0.073	0.042	27.911	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	117	GLN	0	0.023	0.012	29.925	0.007	0.007	0.000	0.000	0.000	0.000
99	A	118	VAL	0	0.008	0.009	25.624	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	119	GLU	-1	-0.858	-0.915	28.687	0.299	0.299	0.000	0.000	0.000	0.000
101	A	120	ARG	1	0.964	0.973	31.252	-0.227	-0.227	0.000	0.000	0.000	0.000
102	A	121	LEU	0	0.015	0.012	28.970	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	122	LEU	0	-0.011	-0.011	27.258	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	123	GLN	0	-0.045	-0.014	31.744	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	124	ALA	0	-0.032	0.005	34.981	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	125	PRO	0	-0.088	-0.052	34.225	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	126	LEU	0	0.041	0.022	37.458	0.004	0.004	0.000	0.000	0.000	0.000
108	A	127	ILE	0	-0.050	-0.044	37.439	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	128	ASP	-1	-0.900	-0.936	40.284	0.094	0.094	0.000	0.000	0.000	0.000
110	A	129	GLN	0	-0.008	-0.007	42.527	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	130	PRO	0	0.051	0.021	41.224	0.005	0.005	0.000	0.000	0.000	0.000
112	A	131	LEU	0	-0.023	-0.031	38.624	0.003	0.003	0.000	0.000	0.000	0.000
113	A	132	GLU	-1	-0.855	-0.913	37.502	0.113	0.113	0.000	0.000	0.000	0.000
114	A	133	LEU	0	0.058	0.066	36.734	0.011	0.011	0.000	0.000	0.000	0.000
115	A	134	ARG	1	0.810	0.872	33.998	-0.080	-0.080	0.000	0.000	0.000	0.000
116	A	135	ASP	-1	-0.786	-0.826	33.112	0.114	0.114	0.000	0.000	0.000	0.000
117	A	136	LYS	1	0.874	0.925	32.145	-0.185	-0.185	0.000	0.000	0.000	0.000
118	A	137	ALA	0	0.014	0.011	31.341	0.015	0.015	0.000	0.000	0.000	0.000
119	A	138	MET	0	-0.067	-0.027	28.704	0.010	0.010	0.000	0.000	0.000	0.000
120	A	139	LEU	0	0.007	-0.010	27.254	0.015	0.015	0.000	0.000	0.000	0.000
121	A	140	GLU	-1	-0.789	-0.891	26.740	0.275	0.275	0.000	0.000	0.000	0.000
122	A	141	VAL	0	0.003	0.018	24.192	0.022	0.022	0.000	0.000	0.000	0.000
123	A	142	LEU	0	-0.106	-0.045	22.889	0.024	0.024	0.000	0.000	0.000	0.000
124	A	143	TYR	0	-0.010	-0.026	21.890	0.047	0.047	0.000	0.000	0.000	0.000
125	A	144	ALA	0	0.077	0.047	21.740	0.058	0.058	0.000	0.000	0.000	0.000
126	A	145	THR	0	-0.050	-0.042	19.442	0.037	0.037	0.000	0.000	0.000	0.000
127	A	146	GLY	0	0.020	0.002	17.490	0.048	0.048	0.000	0.000	0.000	0.000
128	A	147	LEU	0	-0.036	-0.004	17.980	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	148	ARG	1	0.911	0.948	14.613	-0.150	-0.150	0.000	0.000	0.000	0.000
130	A	149	VAL	0	0.056	0.026	20.757	-0.021	-0.021	0.000	0.000	0.000	0.000
131	A	150	SER	0	-0.058	-0.059	22.217	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	151	GLU	-1	-0.798	-0.886	18.119	0.060	0.060	0.000	0.000	0.000	0.000
133	A	152	LEU	0	-0.041	-0.015	22.777	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	153	VAL	0	-0.083	-0.044	25.536	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	154	GLY	0	0.047	0.030	26.798	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	155	LEU	0	-0.072	-0.009	24.220	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	156	THR	0	-0.019	-0.050	27.618	0.003	0.003	0.000	0.000	0.000	0.000
138	A	157	MET	0	-0.066	-0.043	30.209	0.010	0.010	0.000	0.000	0.000	0.000
139	A	158	SER	0	0.012	0.008	30.496	0.005	0.005	0.000	0.000	0.000	0.000
140	A	159	ASP	-1	-0.865	-0.865	25.868	-0.018	-0.018	0.000	0.000	0.000	0.000
141	A	160	ILE	0	0.021	0.003	26.475	0.014	0.014	0.000	0.000	0.000	0.000
142	A	161	SER	0	0.026	0.014	28.135	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	162	LEU	0	0.067	0.034	28.563	0.011	0.011	0.000	0.000	0.000	0.000
144	A	163	ARG	1	0.987	1.003	30.405	-0.049	-0.049	0.000	0.000	0.000	0.000
145	A	164	GLN	0	-0.081	-0.043	26.011	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	165	GLY	0	0.086	0.050	26.470	0.014	0.014	0.000	0.000	0.000	0.000
147	A	166	VAL	0	-0.065	-0.048	22.739	0.027	0.027	0.000	0.000	0.000	0.000
148	A	167	VAL	0	0.010	0.011	22.377	-0.016	-0.016	0.000	0.000	0.000	0.000
149	A	168	ARG	1	0.859	0.924	22.142	0.039	0.039	0.000	0.000	0.000	0.000
150	A	169	VAL	0	-0.041	-0.024	18.909	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	170	ILE	0	0.011	0.009	19.639	-0.031	-0.031	0.000	0.000	0.000	0.000
152	A	171	GLY	0	0.010	-0.007	17.610	0.020	0.020	0.000	0.000	0.000	0.000
153	A	172	LYS	1	0.860	0.941	13.165	0.521	0.521	0.000	0.000	0.000	0.000
154	A	173	GLY	0	-0.021	-0.025	17.034	-0.068	-0.068	0.000	0.000	0.000	0.000
155	A	174	ASN	0	0.032	0.000	19.631	0.032	0.032	0.000	0.000	0.000	0.000
156	A	175	LYS	1	0.912	0.986	13.507	0.568	0.568	0.000	0.000	0.000	0.000
157	A	176	GLU	-1	-0.848	-0.929	18.306	-0.077	-0.077	0.000	0.000	0.000	0.000
158	A	177	ARG	1	0.894	0.946	14.713	-0.068	-0.068	0.000	0.000	0.000	0.000
159	A	178	LEU	0	0.013	0.017	18.309	0.016	0.016	0.000	0.000	0.000	0.000
160	A	179	VAL	0	-0.049	-0.018	17.563	0.022	0.022	0.000	0.000	0.000	0.000
161	A	180	PRO	0	0.058	0.012	18.242	-0.023	-0.023	0.000	0.000	0.000	0.000
162	A	181	LEU	0	-0.064	-0.028	20.921	0.027	0.027	0.000	0.000	0.000	0.000
163	A	182	GLY	0	0.021	0.012	23.610	0.028	0.028	0.000	0.000	0.000	0.000
164	A	183	GLU	-1	-0.862	-0.951	24.528	0.209	0.209	0.000	0.000	0.000	0.000
165	A	184	GLU	-1	-0.901	-0.945	27.626	0.233	0.233	0.000	0.000	0.000	0.000
166	A	185	ALA	0	-0.012	0.002	26.081	-0.019	-0.019	0.000	0.000	0.000	0.000
167	A	186	VAL	0	-0.011	-0.008	27.528	-0.022	-0.022	0.000	0.000	0.000	0.000
168	A	187	TYR	0	0.080	0.055	29.725	-0.019	-0.019	0.000	0.000	0.000	0.000
169	A	188	TRP	0	0.023	-0.003	30.697	-0.026	-0.026	0.000	0.000	0.000	0.000
170	A	189	LEU	0	-0.049	-0.041	28.365	-0.015	-0.015	0.000	0.000	0.000	0.000
171	A	190	GLU	-1	-0.922	-0.969	32.446	0.110	0.110	0.000	0.000	0.000	0.000
172	A	191	THR	0	-0.001	0.018	35.234	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	192	TYR	0	-0.049	-0.065	33.871	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	193	LEU	0	-0.079	-0.056	33.672	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	194	GLU	-1	-0.921	-0.950	37.597	0.059	0.059	0.000	0.000	0.000	0.000
176	A	195	HIS	0	0.010	-0.003	40.377	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	196	GLY	0	0.001	-0.021	39.277	0.001	0.001	0.000	0.000	0.000	0.000
178	A	197	ARG	1	0.801	0.920	35.831	-0.047	-0.047	0.000	0.000	0.000	0.000
179	A	198	PRO	0	0.033	-0.001	39.152	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	199	TRP	0	0.010	0.016	42.564	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	200	LEU	0	-0.080	-0.037	38.360	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	201	LEU	0	-0.075	-0.037	39.241	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	202	ASN	0	-0.004	0.004	43.042	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	203	GLY	0	0.005	0.005	45.850	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	204	VAL	0	0.006	0.021	42.477	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	205	SER	0	-0.037	-0.031	41.506	0.004	0.004	0.000	0.000	0.000	0.000
187	A	206	ILE	0	-0.015	-0.017	36.873	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	207	ASP	-1	-0.859	-0.926	33.741	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	208	VAL	0	0.055	0.031	32.826	0.005	0.005	0.000	0.000	0.000	0.000
190	A	209	LEU	0	0.042	0.034	29.055	0.003	0.003	0.000	0.000	0.000	0.000
191	A	210	PHE	0	0.029	0.019	28.254	0.008	0.008	0.000	0.000	0.000	0.000
192	A	211	PRO	0	0.005	0.025	33.359	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	212	SER	0	-0.044	-0.049	36.209	0.007	0.007	0.000	0.000	0.000	0.000
194	A	213	GLN	0	0.070	0.029	38.064	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	214	ARG	1	0.917	0.973	41.369	-0.024	-0.024	0.000	0.000	0.000	0.000
196	A	215	ALA	0	0.050	0.027	40.272	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	216	GLN	0	0.007	-0.007	38.320	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	217	GLN	0	0.042	0.028	30.533	0.009	0.009	0.000	0.000	0.000	0.000
199	A	218	MET	0	-0.018	0.019	32.227	0.000	0.000	0.000	0.000	0.000	0.000
200	A	219	THR	0	0.065	0.024	30.656	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	220	ARG	1	1.009	0.983	25.094	-0.030	-0.030	0.000	0.000	0.000	0.000
202	A	221	GLN	0	-0.004	-0.010	28.542	0.010	0.010	0.000	0.000	0.000	0.000
203	A	222	THR	0	-0.045	-0.019	31.286	0.005	0.005	0.000	0.000	0.000	0.000
204	A	223	PHE	0	0.074	0.009	28.450	0.002	0.002	0.000	0.000	0.000	0.000
205	A	224	TRP	0	0.001	0.014	25.925	0.009	0.009	0.000	0.000	0.000	0.000
206	A	225	HIS	0	-0.011	-0.004	30.831	0.014	0.014	0.000	0.000	0.000	0.000
207	A	226	ARG	1	0.867	0.912	33.453	-0.098	-0.098	0.000	0.000	0.000	0.000
208	A	227	ILE	0	0.024	0.029	27.655	0.007	0.007	0.000	0.000	0.000	0.000
209	A	228	LYS	1	0.925	0.963	31.775	-0.109	-0.109	0.000	0.000	0.000	0.000
210	A	229	HIS	0	-0.012	0.024	33.730	0.000	0.000	0.000	0.000	0.000	0.000
211	A	230	TYR	0	0.040	-0.015	33.220	0.000	0.000	0.000	0.000	0.000	0.000
212	A	231	ALA	0	-0.010	-0.017	31.684	0.008	0.008	0.000	0.000	0.000	0.000
213	A	232	VAL	0	-0.026	-0.022	33.416	0.005	0.005	0.000	0.000	0.000	0.000
214	A	233	LEU	0	-0.006	0.004	36.801	0.002	0.002	0.000	0.000	0.000	0.000
215	A	234	ALA	0	-0.017	0.003	33.869	0.002	0.002	0.000	0.000	0.000	0.000
216	A	235	GLY	0	-0.036	-0.021	35.395	0.011	0.011	0.000	0.000	0.000	0.000
217	A	236	ILE	0	-0.083	-0.041	30.223	0.009	0.009	0.000	0.000	0.000	0.000
218	A	237	ASP	-1	-0.850	-0.932	32.321	0.146	0.146	0.000	0.000	0.000	0.000
219	A	238	SER	0	-0.001	-0.011	32.088	0.003	0.003	0.000	0.000	0.000	0.000
220	A	239	GLU	-1	-0.985	-1.007	32.217	0.107	0.107	0.000	0.000	0.000	0.000
221	A	240	LYS	1	0.938	0.981	30.093	-0.168	-0.168	0.000	0.000	0.000	0.000
222	A	241	LEU	0	0.015	0.040	26.380	0.019	0.019	0.000	0.000	0.000	0.000
223	A	242	SER	0	-0.006	-0.010	23.605	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	243	PRO	0	0.033	-0.003	22.108	0.024	0.024	0.000	0.000	0.000	0.000
225	A	244	HIS	0	0.016	0.019	18.596	0.013	0.013	0.000	0.000	0.000	0.000
226	A	245	VAL	0	0.025	0.029	19.663	0.056	0.056	0.000	0.000	0.000	0.000
227	A	246	LEU	0	0.030	0.026	21.898	0.032	0.032	0.000	0.000	0.000	0.000
228	A	247	ARG	1	0.815	0.882	14.094	-0.397	-0.397	0.000	0.000	0.000	0.000
229	A	248	HIS	0	-0.026	-0.034	15.054	0.011	0.011	0.000	0.000	0.000	0.000
230	A	249	ALA	0	0.022	-0.003	18.595	0.051	0.051	0.000	0.000	0.000	0.000
231	A	250	PHE	0	0.013	-0.006	21.456	0.006	0.006	0.000	0.000	0.000	0.000
232	A	251	ALA	0	0.024	0.015	16.536	0.016	0.016	0.000	0.000	0.000	0.000
233	A	252	THR	0	-0.024	-0.011	18.001	0.080	0.080	0.000	0.000	0.000	0.000
234	A	253	HIS	0	-0.040	-0.011	19.618	0.026	0.026	0.000	0.000	0.000	0.000
235	A	254	LEU	0	0.024	0.010	18.418	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	255	LEU	0	-0.028	-0.015	15.241	0.007	0.007	0.000	0.000	0.000	0.000
237	A	256	ASN	0	-0.023	-0.012	19.147	0.078	0.078	0.000	0.000	0.000	0.000
238	A	257	HIS	1	0.850	0.934	21.796	-0.460	-0.460	0.000	0.000	0.000	0.000
239	A	258	GLY	0	-0.026	-0.003	22.729	-0.036	-0.036	0.000	0.000	0.000	0.000
240	A	259	ALA	0	-0.002	0.009	23.703	0.016	0.016	0.000	0.000	0.000	0.000
241	A	260	ASP	-1	-0.821	-0.916	21.150	0.479	0.479	0.000	0.000	0.000	0.000
242	A	261	LEU	0	0.006	0.010	18.390	0.020	0.020	0.000	0.000	0.000	0.000
243	A	262	ARG	1	0.990	0.982	19.524	-0.326	-0.326	0.000	0.000	0.000	0.000
244	A	263	VAL	0	-0.028	-0.003	17.918	0.025	0.025	0.000	0.000	0.000	0.000
245	A	264	VAL	0	0.022	0.009	14.417	0.073	0.073	0.000	0.000	0.000	0.000
246	A	265	GLN	0	0.056	0.025	14.469	0.168	0.168	0.000	0.000	0.000	0.000
247	A	266	MET	0	-0.054	-0.020	16.478	0.023	0.023	0.000	0.000	0.000	0.000
248	A	267	LEU	0	0.002	-0.014	12.233	-0.061	-0.061	0.000	0.000	0.000	0.000
249	A	268	LEU	0	-0.059	-0.012	10.266	0.381	0.381	0.000	0.000	0.000	0.000
250	A	269	GLY	0	0.015	0.010	11.951	-0.080	-0.080	0.000	0.000	0.000	0.000
251	A	270	HIS	0	-0.030	-0.010	15.231	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	271	SER	0	-0.018	-0.018	9.888	0.069	0.069	0.000	0.000	0.000	0.000
253	A	272	ASP	-1	-0.901	-0.942	11.703	1.046	1.046	0.000	0.000	0.000	0.000
254	A	273	LEU	0	-0.035	-0.003	11.466	0.215	0.215	0.000	0.000	0.000	0.000
255	A	274	SER	0	0.048	0.024	9.330	-0.229	-0.229	0.000	0.000	0.000	0.000
256	A	275	THR	0	-0.012	-0.026	11.424	0.055	0.055	0.000	0.000	0.000	0.000
257	A	276	THR	0	-0.045	-0.048	9.184	-0.038	-0.038	0.000	0.000	0.000	0.000
258	A	277	GLN	0	-0.002	-0.002	6.797	-0.427	-0.427	0.000	0.000	0.000	0.000
259	A	278	ILE	0	0.028	0.030	9.298	0.128	0.128	0.000	0.000	0.000	0.000
260	A	279	TYR	0	-0.007	-0.014	12.735	-0.034	-0.034	0.000	0.000	0.000	0.000
261	A	280	THR	0	-0.068	-0.007	7.853	-0.247	-0.247	0.000	0.000	0.000	0.000
262	A	281	HIS	0	0.007	-0.004	8.540	0.448	0.448	0.000	0.000	0.000	0.000
263	A	282	VAL	0	0.006	0.023	11.766	-0.148	-0.148	0.000	0.000	0.000	0.000
264	A	283	ALA	0	0.000	-0.007	14.029	-0.088	-0.088	0.000	0.000	0.000	0.000
265	A	284	THR	0	-0.027	-0.023	11.744	-0.133	-0.133	0.000	0.000	0.000	0.000
266	A	285	GLU	-1	-0.808	-0.910	14.029	0.498	0.498	0.000	0.000	0.000	0.000
267	A	286	ARG	1	0.805	0.901	16.586	-0.531	-0.531	0.000	0.000	0.000	0.000
268	A	287	LEU	0	0.018	0.002	17.155	-0.055	-0.055	0.000	0.000	0.000	0.000
269	A	288	ARG	1	0.836	0.930	17.217	-0.474	-0.474	0.000	0.000	0.000	0.000
270	A	289	GLN	0	-0.138	-0.091	19.058	-0.075	-0.075	0.000	0.000	0.000	0.000
271	A	290	LEU	0	0.012	0.006	22.080	-0.029	-0.029	0.000	0.000	0.000	0.000
272	A	291	HIS	0	-0.044	-0.010	19.595	-0.019	-0.019	0.000	0.000	0.000	0.000
273	A	292	GLN	0	-0.040	-0.003	23.447	0.000	0.000	0.000	0.000	0.000	0.000

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