FMO DATABASE

FMODB ID: Z6QKN

Calculation Name: 3H49-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3H49

Chain ID: A

ChEMBL ID:

UniProt ID: P77493

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	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	306
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4349003.247933
FMO2-HF: Nuclear repulsion	4231470.921331
FMO2-HF: Total energy	-117532.326602
FMO2-MP2: Total energy	-117870.676583

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:ASN)

Summations of interaction energy for fragment #1(A:3: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.
-26.388	-26.394	9.851	-4.322	-5.522	0.046

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.017

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	ASP	-1	-0.792	-0.875	3.864	-8.930	-7.320	-0.006	-0.679	-0.925	0.001
4	A	6	VAL	0	0.020	0.006	6.244	0.292	0.292	0.000	0.000	0.000	0.000
5	A	7	ILE	0	0.015	0.014	9.593	0.522	0.522	0.000	0.000	0.000	0.000
6	A	8	CYS	0	-0.005	0.015	12.091	-0.141	-0.141	0.000	0.000	0.000	0.000
7	A	9	ILE	0	0.009	0.004	14.930	0.116	0.116	0.000	0.000	0.000	0.000
8	A	10	GLY	0	0.082	0.034	17.974	-0.063	-0.063	0.000	0.000	0.000	0.000
9	A	11	ALA	0	0.014	0.021	20.076	0.074	0.074	0.000	0.000	0.000	0.000
10	A	12	ALA	0	-0.011	0.006	18.894	0.006	0.006	0.000	0.000	0.000	0.000
11	A	13	ILE	0	-0.031	-0.026	20.966	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	14	VAL	0	-0.026	-0.019	23.444	0.051	0.051	0.000	0.000	0.000	0.000
13	A	15	ASP	-1	-0.831	-0.907	26.104	0.276	0.276	0.000	0.000	0.000	0.000
14	A	16	ILE	0	0.001	-0.018	28.825	0.023	0.023	0.000	0.000	0.000	0.000
15	A	17	PRO	0	-0.035	-0.003	30.997	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.008	0.007	34.056	0.004	0.004	0.000	0.000	0.000	0.000
17	A	19	GLN	0	0.001	0.008	35.499	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	20	PRO	0	-0.036	-0.003	39.219	0.007	0.007	0.000	0.000	0.000	0.000
19	A	21	VAL	0	0.001	-0.017	40.893	0.002	0.002	0.000	0.000	0.000	0.000
20	A	22	SER	0	0.110	0.058	43.609	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	23	LYS	1	0.943	0.939	46.553	-0.080	-0.080	0.000	0.000	0.000	0.000
22	A	24	ASN	0	-0.019	-0.021	48.636	0.001	0.001	0.000	0.000	0.000	0.000
23	A	25	ILE	0	-0.041	-0.003	44.017	0.001	0.001	0.000	0.000	0.000	0.000
24	A	26	PHE	0	-0.054	-0.028	45.234	0.004	0.004	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.900	-0.929	50.058	0.090	0.090	0.000	0.000	0.000	0.000
26	A	28	VAL	0	-0.051	-0.031	50.202	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.924	-0.954	50.880	0.112	0.112	0.000	0.000	0.000	0.000
28	A	30	SER	0	-0.071	-0.045	47.610	0.008	0.008	0.000	0.000	0.000	0.000
29	A	31	TYR	0	0.010	0.011	44.240	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	32	PRO	0	-0.037	-0.009	44.701	0.009	0.009	0.000	0.000	0.000	0.000
31	A	33	LEU	0	0.018	-0.004	39.674	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.926	-0.959	40.327	0.165	0.165	0.000	0.000	0.000	0.000
33	A	35	ARG	1	0.890	0.937	29.975	-0.294	-0.294	0.000	0.000	0.000	0.000
34	A	36	ILE	0	0.059	0.043	35.128	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	37	ALA	0	-0.068	-0.042	30.595	0.011	0.011	0.000	0.000	0.000	0.000
36	A	38	MET	0	0.016	0.021	27.587	0.000	0.000	0.000	0.000	0.000	0.000
37	A	39	THR	0	-0.033	-0.014	25.394	0.010	0.010	0.000	0.000	0.000	0.000
38	A	40	THR	0	-0.016	-0.007	20.586	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	41	GLY	0	0.015	0.009	22.786	0.000	0.000	0.000	0.000	0.000	0.000
40	A	42	GLY	0	0.043	0.029	22.247	0.033	0.033	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.753	-0.871	21.300	0.287	0.287	0.000	0.000	0.000	0.000
42	A	44	ALA	0	0.018	0.015	18.302	0.012	0.012	0.000	0.000	0.000	0.000
43	A	45	ILE	0	-0.005	0.001	16.712	0.113	0.113	0.000	0.000	0.000	0.000
44	A	46	ASN	0	-0.048	-0.025	16.902	0.143	0.143	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.792	-0.888	16.168	0.139	0.139	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.023	0.013	12.543	0.018	0.018	0.000	0.000	0.000	0.000
47	A	49	THR	0	-0.042	-0.021	12.277	0.287	0.287	0.000	0.000	0.000	0.000
48	A	50	ILE	0	-0.017	-0.011	13.794	0.069	0.069	0.000	0.000	0.000	0.000
49	A	51	ILE	0	0.009	0.003	10.491	-0.099	-0.099	0.000	0.000	0.000	0.000
50	A	52	SER	0	-0.003	-0.010	9.244	0.010	0.010	0.000	0.000	0.000	0.000
51	A	53	ARG	1	0.722	0.848	9.994	-0.800	-0.800	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.033	-0.017	12.780	-0.102	-0.102	0.000	0.000	0.000	0.000
53	A	55	GLY	0	-0.033	-0.008	9.145	-0.234	-0.234	0.000	0.000	0.000	0.000
54	A	56	HIS	1	0.780	0.880	6.636	1.064	1.064	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.939	0.972	1.814	-28.027	-29.959	9.848	-3.555	-4.361	0.045
56	A	58	THR	0	0.042	0.018	5.910	-1.376	-1.376	0.000	0.000	0.000	0.000
57	A	59	ALA	0	0.003	0.001	8.057	1.049	1.049	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.031	-0.010	9.567	-0.434	-0.434	0.000	0.000	0.000	0.000
59	A	61	MET	0	-0.067	-0.001	11.725	0.019	0.019	0.000	0.000	0.000	0.000
60	A	62	SER	0	0.047	-0.028	15.573	-0.092	-0.092	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.755	0.872	18.899	-0.246	-0.246	0.000	0.000	0.000	0.000
62	A	64	ILE	0	-0.041	-0.018	19.585	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	65	GLY	0	0.132	0.064	23.226	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.826	0.910	22.223	-0.576	-0.576	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.743	-0.846	25.824	0.416	0.416	0.000	0.000	0.000	0.000
66	A	68	ALA	0	0.027	-0.001	25.533	0.046	0.046	0.000	0.000	0.000	0.000
67	A	69	ALA	0	0.025	0.017	25.387	0.039	0.039	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.043	0.020	22.821	0.042	0.042	0.000	0.000	0.000	0.000
69	A	71	GLN	0	-0.066	-0.054	20.074	0.038	0.038	0.000	0.000	0.000	0.000
70	A	72	PHE	0	0.002	0.002	20.564	0.095	0.095	0.000	0.000	0.000	0.000
71	A	73	ILE	0	0.050	0.028	18.346	0.073	0.073	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.001	0.007	16.006	0.140	0.140	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.823	-0.902	15.818	1.128	1.128	0.000	0.000	0.000	0.000
74	A	76	HIS	0	-0.007	-0.001	16.967	0.082	0.082	0.000	0.000	0.000	0.000
75	A	77	CYS	0	-0.021	-0.024	12.968	0.057	0.057	0.000	0.000	0.000	0.000
76	A	78	ARG	1	0.839	0.905	12.059	-1.049	-1.049	0.000	0.000	0.000	0.000
77	A	79	LYS	1	0.818	0.922	12.121	-0.799	-0.799	0.000	0.000	0.000	0.000
78	A	80	GLU	-1	-0.835	-0.908	12.507	1.167	1.167	0.000	0.000	0.000	0.000
79	A	81	ASN	0	-0.078	-0.037	7.342	0.595	0.595	0.000	0.000	0.000	0.000
80	A	82	ILE	0	-0.007	0.015	7.097	1.636	1.636	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.868	-0.911	6.368	3.128	3.128	0.000	0.000	0.000	0.000
82	A	84	ILE	0	0.051	0.001	8.331	-0.692	-0.692	0.000	0.000	0.000	0.000
83	A	85	GLN	0	-0.038	-0.008	9.016	-0.366	-0.366	0.000	0.000	0.000	0.000
84	A	86	SER	0	0.014	-0.011	11.602	-0.149	-0.149	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.045	0.006	13.818	-0.143	-0.143	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.874	0.927	16.134	-0.428	-0.428	0.000	0.000	0.000	0.000
87	A	89	GLN	0	0.023	0.016	18.845	-0.029	-0.029	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.805	-0.879	21.929	0.286	0.286	0.000	0.000	0.000	0.000
89	A	91	VAL	0	0.003	-0.007	25.359	0.007	0.007	0.000	0.000	0.000	0.000
90	A	92	SER	0	-0.068	-0.047	28.695	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	93	ILE	0	-0.033	-0.016	25.939	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.836	-0.906	29.070	0.283	0.283	0.000	0.000	0.000	0.000
93	A	95	THR	0	-0.057	-0.069	24.632	0.012	0.012	0.000	0.000	0.000	0.000
94	A	96	SER	0	-0.056	-0.032	26.824	-0.033	-0.033	0.000	0.000	0.000	0.000
95	A	97	ILE	0	0.005	-0.001	27.565	0.028	0.028	0.000	0.000	0.000	0.000
96	A	98	ASN	0	-0.058	-0.034	29.052	-0.033	-0.033	0.000	0.000	0.000	0.000
97	A	99	VAL	0	0.017	0.004	31.669	0.013	0.013	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.006	-0.001	34.231	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.032	-0.019	35.216	0.003	0.003	0.000	0.000	0.000	0.000
100	A	102	VAL	0	-0.034	-0.021	35.990	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	103	THR	0	0.036	-0.004	39.042	0.002	0.002	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.886	-0.968	41.876	0.116	0.116	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.888	-0.912	43.112	0.095	0.095	0.000	0.000	0.000	0.000
104	A	106	GLY	0	-0.012	0.006	39.665	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.908	-0.953	38.206	0.101	0.101	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.817	0.898	32.871	-0.145	-0.145	0.000	0.000	0.000	0.000
107	A	109	THR	0	-0.033	0.002	38.017	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	110	PHE	0	0.016	-0.011	31.978	0.012	0.012	0.000	0.000	0.000	0.000
109	A	111	VAL	0	-0.004	0.018	36.415	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	112	THR	0	-0.006	-0.003	32.705	0.015	0.015	0.000	0.000	0.000	0.000
111	A	113	ASN	0	0.043	0.009	32.341	-0.030	-0.030	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.939	0.973	32.816	-0.127	-0.127	0.000	0.000	0.000	0.000
113	A	115	ASN	0	0.032	0.010	33.897	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	116	GLY	0	0.029	0.038	30.506	0.008	0.008	0.000	0.000	0.000	0.000
115	A	117	SER	0	0.009	0.011	24.839	-0.027	-0.027	0.000	0.000	0.000	0.000
116	A	118	LEU	0	0.007	0.015	26.113	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	119	TRP	0	0.009	0.002	27.124	-0.030	-0.030	0.000	0.000	0.000	0.000
118	A	120	LYS	1	0.821	0.899	27.995	-0.226	-0.226	0.000	0.000	0.000	0.000
119	A	121	LEU	0	-0.048	-0.001	21.091	0.003	0.003	0.000	0.000	0.000	0.000
120	A	122	ASN	0	-0.024	-0.034	24.102	-0.049	-0.049	0.000	0.000	0.000	0.000
121	A	123	ILE	0	0.051	0.020	22.664	0.022	0.022	0.000	0.000	0.000	0.000
122	A	124	ASP	-1	-0.842	-0.898	22.022	0.178	0.178	0.000	0.000	0.000	0.000
123	A	125	ASP	-1	-0.870	-0.929	19.904	0.339	0.339	0.000	0.000	0.000	0.000
124	A	126	VAL	0	-0.007	-0.008	17.321	0.062	0.062	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.762	-0.891	13.319	0.293	0.293	0.000	0.000	0.000	0.000
126	A	128	PHE	0	0.049	0.003	14.027	-0.051	-0.051	0.000	0.000	0.000	0.000
127	A	129	ALA	0	-0.027	0.002	14.211	-0.107	-0.107	0.000	0.000	0.000	0.000
128	A	130	ARG	1	0.814	0.873	7.208	-1.655	-1.655	0.000	0.000	0.000	0.000
129	A	131	PHE	0	0.022	0.001	9.876	-0.132	-0.132	0.000	0.000	0.000	0.000
130	A	132	SER	0	-0.066	-0.026	10.859	-0.217	-0.217	0.000	0.000	0.000	0.000
131	A	133	GLN	0	-0.078	-0.037	6.018	-0.364	-0.364	0.000	0.000	0.000	0.000
132	A	134	ALA	0	-0.024	-0.004	5.492	-0.413	-0.413	0.000	0.000	0.000	0.000
133	A	135	LYS	1	0.822	0.895	3.016	7.603	7.919	0.009	-0.088	-0.236	0.000
134	A	136	LEU	0	-0.027	-0.010	8.815	0.201	0.201	0.000	0.000	0.000	0.000
135	A	137	LEU	0	0.014	0.012	11.605	0.086	0.086	0.000	0.000	0.000	0.000
136	A	138	SER	0	-0.048	-0.070	14.247	-0.069	-0.069	0.000	0.000	0.000	0.000
137	A	139	LEU	0	0.005	0.002	16.623	0.091	0.091	0.000	0.000	0.000	0.000
138	A	140	ALA	0	0.019	0.010	19.204	-0.025	-0.025	0.000	0.000	0.000	0.000
139	A	141	SER	0	-0.065	-0.051	21.016	0.012	0.012	0.000	0.000	0.000	0.000
140	A	142	ILE	0	0.028	0.002	24.791	0.015	0.015	0.000	0.000	0.000	0.000
141	A	143	PHE	0	0.015	-0.001	26.738	0.005	0.005	0.000	0.000	0.000	0.000
142	A	144	ASN	0	-0.016	0.003	24.873	0.008	0.008	0.000	0.000	0.000	0.000
143	A	145	SER	0	0.028	-0.010	25.521	0.028	0.028	0.000	0.000	0.000	0.000
144	A	146	PRO	0	-0.018	-0.018	27.532	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.036	0.000	28.034	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	148	LEU	0	-0.049	-0.015	22.946	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	149	ASP	-1	-0.781	-0.886	26.865	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	150	GLY	0	0.056	0.033	28.341	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	151	LYS	1	0.785	0.866	28.596	0.039	0.039	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.023	0.008	25.910	-0.015	-0.015	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.015	-0.010	23.563	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	154	THR	0	-0.008	-0.033	23.726	-0.034	-0.034	0.000	0.000	0.000	0.000
153	A	155	GLU	-1	-0.883	-0.900	23.646	-0.157	-0.157	0.000	0.000	0.000	0.000
154	A	156	ILE	0	-0.010	-0.017	19.273	-0.033	-0.033	0.000	0.000	0.000	0.000
155	A	157	PHE	0	0.013	-0.018	19.443	-0.048	-0.048	0.000	0.000	0.000	0.000
156	A	158	THR	0	0.022	0.005	20.206	-0.065	-0.065	0.000	0.000	0.000	0.000
157	A	159	GLN	0	-0.044	-0.023	18.379	-0.096	-0.096	0.000	0.000	0.000	0.000
158	A	160	ALA	0	0.025	0.009	15.741	-0.069	-0.069	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.811	0.885	15.934	0.414	0.414	0.000	0.000	0.000	0.000
160	A	162	ALA	0	-0.027	-0.011	18.331	-0.051	-0.051	0.000	0.000	0.000	0.000
161	A	163	ARG	1	0.783	0.885	13.172	0.366	0.366	0.000	0.000	0.000	0.000
162	A	164	GLN	0	-0.083	-0.045	13.213	-0.202	-0.202	0.000	0.000	0.000	0.000
163	A	165	MET	0	-0.013	0.031	10.928	-0.022	-0.022	0.000	0.000	0.000	0.000
164	A	166	ILE	0	0.016	0.000	12.901	0.131	0.131	0.000	0.000	0.000	0.000
165	A	167	ILE	0	-0.015	-0.003	14.819	0.012	0.012	0.000	0.000	0.000	0.000
166	A	168	CYS	0	-0.042	-0.005	16.629	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	169	ALA	0	0.051	0.021	18.805	0.030	0.030	0.000	0.000	0.000	0.000
168	A	170	ASP	-1	-0.836	-0.891	21.608	0.012	0.012	0.000	0.000	0.000	0.000
169	A	171	MET	0	-0.080	-0.043	23.901	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	172	ILE	0	0.021	0.034	27.505	0.005	0.005	0.000	0.000	0.000	0.000
171	A	173	LYS	1	0.859	0.893	30.179	-0.083	-0.083	0.000	0.000	0.000	0.000
172	A	174	PRO	0	-0.012	0.012	33.032	0.013	0.013	0.000	0.000	0.000	0.000
173	A	175	ARG	1	0.825	0.910	29.165	-0.151	-0.151	0.000	0.000	0.000	0.000
174	A	176	LEU	0	-0.116	-0.068	34.972	0.008	0.008	0.000	0.000	0.000	0.000
175	A	177	ASN	0	-0.073	-0.030	37.643	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	178	GLU	-1	-0.769	-0.873	33.584	0.055	0.055	0.000	0.000	0.000	0.000
177	A	179	THR	0	-0.028	-0.043	36.473	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	180	LEU	0	0.023	-0.009	32.698	0.000	0.000	0.000	0.000	0.000	0.000
179	A	181	ASP	-1	-0.885	-0.954	33.713	-0.053	-0.053	0.000	0.000	0.000	0.000
180	A	182	ASP	-1	-0.860	-0.898	34.319	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	183	ILE	0	-0.029	-0.022	29.346	0.000	0.000	0.000	0.000	0.000	0.000
182	A	184	CYS	0	-0.086	-0.019	29.714	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	185	GLU	-1	-0.750	-0.836	29.782	-0.095	-0.095	0.000	0.000	0.000	0.000
184	A	186	ALA	0	0.037	0.039	25.941	-0.022	-0.022	0.000	0.000	0.000	0.000
185	A	187	LEU	0	-0.012	-0.023	25.519	-0.027	-0.027	0.000	0.000	0.000	0.000
186	A	188	SER	0	-0.016	0.004	26.248	-0.031	-0.031	0.000	0.000	0.000	0.000
187	A	189	TYR	0	-0.019	-0.012	22.120	-0.032	-0.032	0.000	0.000	0.000	0.000
188	A	190	VAL	0	-0.031	-0.007	21.515	-0.047	-0.047	0.000	0.000	0.000	0.000
189	A	191	ASP	-1	-0.829	-0.895	18.359	-0.501	-0.501	0.000	0.000	0.000	0.000
190	A	192	TYR	0	-0.022	-0.041	18.682	0.019	0.019	0.000	0.000	0.000	0.000
191	A	193	LEU	0	0.035	0.027	21.621	0.013	0.013	0.000	0.000	0.000	0.000
192	A	194	PHE	0	-0.019	-0.029	20.053	-0.015	-0.015	0.000	0.000	0.000	0.000
193	A	195	PRO	0	0.024	0.027	25.101	0.027	0.027	0.000	0.000	0.000	0.000
194	A	196	ASN	0	-0.001	-0.024	27.031	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	197	PHE	0	0.037	0.012	30.195	0.003	0.003	0.000	0.000	0.000	0.000
196	A	198	ALA	0	0.001	-0.005	33.405	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	199	GLU	-1	-0.803	-0.891	32.348	0.070	0.070	0.000	0.000	0.000	0.000
198	A	200	ALA	0	0.030	0.013	32.420	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	201	LYS	1	0.783	0.893	34.245	0.005	0.005	0.000	0.000	0.000	0.000
200	A	202	LEU	0	-0.028	-0.013	37.729	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	203	LEU	0	-0.009	-0.003	32.731	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	204	THR	0	-0.042	-0.039	35.424	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	205	GLY	0	0.012	0.021	38.087	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	206	LYS	1	0.807	0.899	39.470	0.053	0.053	0.000	0.000	0.000	0.000
205	A	207	GLU	-1	-0.782	-0.876	40.831	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	208	THR	0	-0.072	-0.060	40.365	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	209	LEU	0	0.019	-0.009	34.120	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	210	ASP	-1	-0.822	-0.922	35.311	-0.117	-0.117	0.000	0.000	0.000	0.000
209	A	211	GLU	-1	-0.707	-0.832	36.287	-0.061	-0.061	0.000	0.000	0.000	0.000
210	A	212	ILE	0	-0.011	0.007	34.059	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	213	ALA	0	-0.001	-0.010	32.046	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	214	ASP	-1	-0.799	-0.898	32.736	-0.127	-0.127	0.000	0.000	0.000	0.000
213	A	215	CYS	0	-0.082	-0.036	34.999	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	216	PHE	0	0.042	0.009	29.864	0.002	0.002	0.000	0.000	0.000	0.000
215	A	217	LEU	0	-0.047	-0.018	29.305	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	218	ALA	0	-0.032	-0.006	31.580	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	220	GLY	0	0.043	0.019	29.453	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	221	VAL	0	-0.019	0.011	25.290	-0.026	-0.026	0.000	0.000	0.000	0.000
219	A	222	LYS	1	0.721	0.846	23.091	0.286	0.286	0.000	0.000	0.000	0.000
220	A	223	THR	0	-0.020	-0.015	23.470	0.001	0.001	0.000	0.000	0.000	0.000
221	A	224	VAL	0	-0.006	0.020	25.239	0.005	0.005	0.000	0.000	0.000	0.000
222	A	225	VAL	0	-0.034	-0.028	23.339	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	226	ILE	0	0.038	0.034	26.580	0.018	0.018	0.000	0.000	0.000	0.000
224	A	227	LYS	1	0.849	0.929	26.149	0.014	0.014	0.000	0.000	0.000	0.000
225	A	228	THR	0	-0.013	-0.040	28.907	0.010	0.010	0.000	0.000	0.000	0.000
226	A	229	GLY	0	-0.009	-0.002	31.920	0.000	0.000	0.000	0.000	0.000	0.000
227	A	230	LYS	1	0.929	0.955	33.344	0.015	0.015	0.000	0.000	0.000	0.000
228	A	231	ASP	-1	-0.863	-0.920	34.268	-0.043	-0.043	0.000	0.000	0.000	0.000
229	A	232	GLY	0	0.017	0.024	29.956	-0.013	-0.013	0.000	0.000	0.000	0.000
230	A	233	CYS	0	-0.032	-0.002	27.384	0.001	0.001	0.000	0.000	0.000	0.000
231	A	234	PHE	0	-0.004	0.007	29.654	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	235	ILE	0	-0.010	-0.013	25.432	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	236	LYS	1	0.771	0.886	29.331	0.125	0.125	0.000	0.000	0.000	0.000
234	A	237	ARG	1	0.831	0.879	24.777	0.292	0.292	0.000	0.000	0.000	0.000
235	A	238	GLY	0	0.052	0.024	30.257	0.013	0.013	0.000	0.000	0.000	0.000
236	A	239	ASP	-1	-0.790	-0.865	29.465	-0.257	-0.257	0.000	0.000	0.000	0.000
237	A	240	MET	0	-0.056	-0.021	28.836	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	241	THR	0	0.036	0.016	32.040	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	242	MET	0	-0.068	-0.027	28.101	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	243	LYS	1	0.939	0.971	31.519	0.119	0.119	0.000	0.000	0.000	0.000
241	A	244	VAL	0	-0.031	-0.021	26.856	-0.010	-0.010	0.000	0.000	0.000	0.000
242	A	245	PRO	0	0.009	0.004	29.808	0.008	0.008	0.000	0.000	0.000	0.000
243	A	246	ALA	0	0.038	0.031	29.546	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	247	VAL	0	-0.049	-0.017	27.816	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	248	ALA	0	0.026	0.004	30.458	0.013	0.013	0.000	0.000	0.000	0.000
246	A	249	GLY	0	0.004	-0.003	33.256	0.001	0.001	0.000	0.000	0.000	0.000
247	A	250	ILE	0	-0.043	-0.021	29.581	0.011	0.011	0.000	0.000	0.000	0.000
248	A	251	THR	0	-0.008	-0.004	33.015	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	252	ALA	0	-0.046	-0.013	32.046	0.000	0.000	0.000	0.000	0.000	0.000
250	A	253	ILE	0	-0.028	-0.011	31.698	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	254	ASP	-1	-0.769	-0.881	30.641	0.192	0.192	0.000	0.000	0.000	0.000
252	A	255	THR	0	-0.025	-0.029	29.823	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	256	ILE	0	-0.024	0.006	28.025	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	257	GLY	0	0.085	0.027	24.515	0.026	0.026	0.000	0.000	0.000	0.000
255	A	258	ALA	0	-0.024	0.004	23.907	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	259	GLY	0	0.010	0.010	24.870	-0.027	-0.027	0.000	0.000	0.000	0.000
257	A	260	ASP	-1	-0.728	-0.869	21.193	0.199	0.199	0.000	0.000	0.000	0.000
258	A	261	ASN	0	-0.046	-0.038	19.900	0.004	0.004	0.000	0.000	0.000	0.000
259	A	262	PHE	0	-0.013	-0.010	20.026	-0.044	-0.044	0.000	0.000	0.000	0.000
260	A	263	ALA	0	0.075	0.039	19.758	-0.053	-0.053	0.000	0.000	0.000	0.000
261	A	264	SER	0	0.011	-0.023	16.146	-0.038	-0.038	0.000	0.000	0.000	0.000
262	A	265	GLY	0	0.006	0.001	15.498	-0.073	-0.073	0.000	0.000	0.000	0.000
263	A	266	PHE	0	-0.019	-0.024	16.967	-0.084	-0.084	0.000	0.000	0.000	0.000
264	A	267	ILE	0	0.045	0.018	12.794	-0.115	-0.115	0.000	0.000	0.000	0.000
265	A	268	ALA	0	-0.012	-0.011	12.055	-0.183	-0.183	0.000	0.000	0.000	0.000
266	A	269	ALA	0	-0.061	-0.029	12.745	-0.149	-0.149	0.000	0.000	0.000	0.000
267	A	270	LEU	0	0.037	0.014	14.887	-0.083	-0.083	0.000	0.000	0.000	0.000
268	A	271	LEU	0	-0.045	-0.011	8.779	-0.147	-0.147	0.000	0.000	0.000	0.000
269	A	272	GLU	-1	-0.791	-0.850	10.042	-0.939	-0.939	0.000	0.000	0.000	0.000
270	A	273	GLY	0	-0.019	0.000	12.575	0.065	0.065	0.000	0.000	0.000	0.000
271	A	274	LYS	1	0.821	0.931	15.302	0.615	0.615	0.000	0.000	0.000	0.000
272	A	275	ASN	0	0.008	-0.017	18.085	0.034	0.034	0.000	0.000	0.000	0.000
273	A	276	LEU	0	0.077	0.026	21.296	0.018	0.018	0.000	0.000	0.000	0.000
274	A	277	ARG	1	0.876	0.928	23.183	0.319	0.319	0.000	0.000	0.000	0.000
275	A	278	GLU	-1	-0.785	-0.869	20.680	-0.376	-0.376	0.000	0.000	0.000	0.000
276	A	279	CYS	0	-0.028	-0.004	18.897	0.009	0.009	0.000	0.000	0.000	0.000
277	A	280	ALA	0	0.052	0.025	20.423	0.040	0.040	0.000	0.000	0.000	0.000
278	A	281	ARG	1	0.920	0.955	23.752	0.188	0.188	0.000	0.000	0.000	0.000
279	A	282	PHE	0	0.018	0.007	15.602	0.026	0.026	0.000	0.000	0.000	0.000
280	A	283	ALA	0	0.021	0.034	20.547	0.046	0.046	0.000	0.000	0.000	0.000
281	A	284	ASN	0	0.024	-0.017	21.347	0.069	0.069	0.000	0.000	0.000	0.000
282	A	285	ALA	0	-0.013	0.002	22.258	0.029	0.029	0.000	0.000	0.000	0.000
283	A	286	THR	0	-0.011	-0.025	18.644	0.034	0.034	0.000	0.000	0.000	0.000
284	A	287	ALA	0	-0.006	-0.001	21.389	0.043	0.043	0.000	0.000	0.000	0.000
285	A	288	ALA	0	0.004	0.014	24.335	0.025	0.025	0.000	0.000	0.000	0.000
286	A	289	ILE	0	-0.009	-0.013	22.478	0.017	0.017	0.000	0.000	0.000	0.000
287	A	290	SER	0	-0.103	-0.053	22.923	0.027	0.027	0.000	0.000	0.000	0.000
288	A	291	VAL	0	0.075	0.029	24.628	0.014	0.014	0.000	0.000	0.000	0.000
289	A	292	LEU	0	-0.021	-0.002	27.928	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	293	SER	0	-0.091	-0.047	26.633	0.016	0.016	0.000	0.000	0.000	0.000
291	A	294	VAL	0	0.059	0.035	28.786	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	295	GLY	0	0.022	0.023	27.225	0.031	0.031	0.000	0.000	0.000	0.000
293	A	296	ALA	0	0.033	0.026	23.324	0.002	0.002	0.000	0.000	0.000	0.000
294	A	297	THR	0	-0.010	-0.001	19.550	-0.013	-0.013	0.000	0.000	0.000	0.000
295	A	298	THR	0	-0.041	-0.030	21.201	0.052	0.052	0.000	0.000	0.000	0.000
296	A	299	GLY	0	0.051	0.032	23.638	0.008	0.008	0.000	0.000	0.000	0.000
297	A	300	VAL	0	0.009	-0.005	17.713	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	301	LYS	1	0.931	0.973	18.695	-0.269	-0.269	0.000	0.000	0.000	0.000
299	A	302	ASN	0	0.005	-0.008	15.451	0.020	0.020	0.000	0.000	0.000	0.000
300	A	303	ARG	1	0.784	0.858	12.472	0.355	0.355	0.000	0.000	0.000	0.000
301	A	304	LYS	1	0.867	0.913	16.489	0.010	0.010	0.000	0.000	0.000	0.000
302	A	305	LEU	0	0.024	0.011	19.320	-0.035	-0.035	0.000	0.000	0.000	0.000
303	A	306	VAL	0	0.045	0.032	19.004	-0.014	-0.014	0.000	0.000	0.000	0.000
304	A	307	GLU	-1	-0.793	-0.885	16.626	-0.239	-0.239	0.000	0.000	0.000	0.000
305	A	308	GLN	0	-0.062	-0.020	20.861	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	309	LEU	0	-0.066	-0.013	23.937	-0.021	-0.021	0.000	0.000	0.000	0.000

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