FMO DATABASE

FMODB ID: 5N35Z

Calculation Name: 3DDM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DDM

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-09-26

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	363
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5448352.645993
FMO2-HF: Nuclear repulsion	5315874.742081
FMO2-HF: Total energy	-132477.903912
FMO2-MP2: Total energy	-132867.139594

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:8:ALA)

Summations of interaction energy for fragment #1(A:8:ALA)

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.
-2.795	-1.092	0.037	-0.762	-0.978	0.003

Interaction energy analysis for fragmet #1(A:8:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.031

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	10	ILE	0	0.014	0.013	3.825	-1.704	-0.544	-0.013	-0.579	-0.568	0.003
4	A	11	THR	0	0.012	-0.009	6.527	0.619	0.619	0.000	0.000	0.000	0.000
5	A	12	PRO	0	-0.015	-0.002	8.922	0.049	0.049	0.000	0.000	0.000	0.000
6	A	13	ALA	0	0.032	0.023	11.745	0.081	0.081	0.000	0.000	0.000	0.000
7	A	14	ARG	1	0.839	0.919	14.095	0.363	0.363	0.000	0.000	0.000	0.000
8	A	15	VAL	0	0.003	0.003	15.851	-0.047	-0.047	0.000	0.000	0.000	0.000
9	A	16	ARG	1	0.901	0.961	18.106	0.231	0.231	0.000	0.000	0.000	0.000
10	A	17	ALA	0	0.010	0.012	20.923	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	18	HIS	0	-0.078	-0.043	21.694	0.037	0.037	0.000	0.000	0.000	0.000
12	A	19	VAL	0	-0.001	-0.001	26.095	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	20	PHE	0	-0.039	-0.024	26.334	0.004	0.004	0.000	0.000	0.000	0.000
14	A	21	ARG	1	0.808	0.870	31.276	0.099	0.099	0.000	0.000	0.000	0.000
15	A	22	TYR	0	0.029	0.019	34.579	0.004	0.004	0.000	0.000	0.000	0.000
16	A	23	PRO	0	-0.010	-0.001	36.216	0.002	0.002	0.000	0.000	0.000	0.000
17	A	24	VAL	0	0.007	0.006	40.004	0.002	0.002	0.000	0.000	0.000	0.000
18	A	36	HIS	1	0.904	0.946	41.170	0.068	0.068	0.000	0.000	0.000	0.000
19	A	37	ASP	-1	-0.809	-0.920	37.542	-0.087	-0.087	0.000	0.000	0.000	0.000
20	A	38	ARG	1	0.864	0.945	34.465	0.101	0.101	0.000	0.000	0.000	0.000
21	A	39	PRO	0	0.003	0.011	32.684	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	40	ALA	0	0.038	0.002	27.955	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	41	VAL	0	0.025	0.010	24.681	0.005	0.005	0.000	0.000	0.000	0.000
24	A	42	LEU	0	-0.022	0.001	22.391	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	43	VAL	0	-0.012	-0.014	18.687	0.013	0.013	0.000	0.000	0.000	0.000
26	A	44	GLU	-1	-0.845	-0.927	17.029	-0.318	-0.318	0.000	0.000	0.000	0.000
27	A	45	VAL	0	-0.006	-0.016	12.185	0.037	0.037	0.000	0.000	0.000	0.000
28	A	46	GLU	-1	-0.887	-0.951	12.910	-0.413	-0.413	0.000	0.000	0.000	0.000
29	A	47	ASP	-1	-0.815	-0.923	6.360	-1.447	-1.447	0.000	0.000	0.000	0.000
30	A	48	SER	0	0.005	-0.009	8.102	0.087	0.087	0.000	0.000	0.000	0.000
31	A	49	ASP	-1	-0.893	-0.913	5.817	-0.649	-0.649	0.000	0.000	0.000	0.000
32	A	50	GLY	0	-0.010	0.001	9.219	0.056	0.056	0.000	0.000	0.000	0.000
33	A	51	ALA	0	-0.052	-0.015	8.277	0.027	0.027	0.000	0.000	0.000	0.000
34	A	52	VAL	0	0.035	0.007	10.288	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	53	GLY	0	-0.033	0.005	12.340	-0.050	-0.050	0.000	0.000	0.000	0.000
36	A	54	TRP	0	-0.003	-0.032	13.070	0.074	0.074	0.000	0.000	0.000	0.000
37	A	55	GLY	0	0.046	0.012	16.350	-0.028	-0.028	0.000	0.000	0.000	0.000
38	A	56	GLU	-1	-0.781	-0.880	18.506	-0.167	-0.167	0.000	0.000	0.000	0.000
39	A	57	VAL	0	-0.012	0.015	22.135	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	58	TRP	0	0.026	0.030	24.213	0.015	0.015	0.000	0.000	0.000	0.000
41	A	59	CYS	0	-0.028	-0.040	27.259	0.002	0.002	0.000	0.000	0.000	0.000
42	A	60	ASN	0	-0.040	0.008	30.412	0.006	0.006	0.000	0.000	0.000	0.000
43	A	61	PHE	0	-0.012	0.016	33.346	0.007	0.007	0.000	0.000	0.000	0.000
44	A	62	PRO	0	0.023	-0.012	34.123	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	63	ALA	0	0.063	0.024	35.995	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	64	CYS	0	-0.013	-0.012	36.862	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	65	GLY	0	0.016	0.013	34.073	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	66	ALA	0	0.042	0.022	30.819	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	67	GLU	-1	-0.774	-0.899	30.084	-0.113	-0.113	0.000	0.000	0.000	0.000
50	A	68	HIS	0	-0.070	-0.057	30.677	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	69	ARG	1	0.872	0.925	27.420	0.114	0.114	0.000	0.000	0.000	0.000
52	A	70	ALA	0	0.053	0.034	26.012	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	71	ARG	1	0.957	0.973	26.110	0.106	0.106	0.000	0.000	0.000	0.000
54	A	72	LEU	0	0.005	0.022	26.550	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	73	VAL	0	0.030	0.009	21.027	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	74	GLU	-1	-0.895	-0.960	22.265	-0.184	-0.184	0.000	0.000	0.000	0.000
57	A	75	THR	0	-0.111	-0.072	23.990	0.008	0.008	0.000	0.000	0.000	0.000
58	A	76	VAL	0	-0.009	-0.001	24.822	0.010	0.010	0.000	0.000	0.000	0.000
59	A	77	LEU	0	0.003	-0.007	20.496	0.001	0.001	0.000	0.000	0.000	0.000
60	A	78	ALA	0	0.030	0.031	19.032	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	79	PRO	0	-0.022	-0.011	18.638	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	80	LEU	0	-0.058	-0.018	19.515	0.006	0.006	0.000	0.000	0.000	0.000
63	A	81	LEU	0	-0.006	-0.019	14.371	0.002	0.002	0.000	0.000	0.000	0.000
64	A	82	THR	0	-0.068	-0.023	14.538	-0.032	-0.032	0.000	0.000	0.000	0.000
65	A	83	ALA	0	0.015	0.024	15.980	0.023	0.023	0.000	0.000	0.000	0.000
66	A	84	ARG	1	0.812	0.914	12.674	0.105	0.105	0.000	0.000	0.000	0.000
67	A	85	ALA	0	0.060	0.046	8.561	-0.065	-0.065	0.000	0.000	0.000	0.000
68	A	86	PHE	0	-0.038	-0.040	8.724	0.204	0.204	0.000	0.000	0.000	0.000
69	A	87	ALA	0	-0.028	-0.007	6.936	-0.375	-0.375	0.000	0.000	0.000	0.000
70	A	88	ASP	-1	-0.832	-0.924	5.361	-0.179	-0.179	0.000	0.000	0.000	0.000
71	A	89	PRO	0	0.037	0.000	7.020	0.179	0.179	0.000	0.000	0.000	0.000
72	A	90	ALA	0	0.081	0.050	10.157	0.114	0.114	0.000	0.000	0.000	0.000
73	A	91	GLN	0	-0.001	0.003	10.708	0.003	0.003	0.000	0.000	0.000	0.000
74	A	92	ALA	0	0.008	-0.001	11.776	0.049	0.049	0.000	0.000	0.000	0.000
75	A	93	PHE	0	0.010	0.014	13.501	0.046	0.046	0.000	0.000	0.000	0.000
76	A	94	ALA	0	0.034	0.008	15.585	0.033	0.033	0.000	0.000	0.000	0.000
77	A	95	HIS	0	-0.056	-0.027	16.172	0.060	0.060	0.000	0.000	0.000	0.000
78	A	96	LEU	0	0.009	-0.004	17.296	0.024	0.024	0.000	0.000	0.000	0.000
79	A	97	GLU	-1	-0.862	-0.923	19.649	-0.092	-0.092	0.000	0.000	0.000	0.000
80	A	98	ALA	0	0.007	0.002	21.205	0.013	0.013	0.000	0.000	0.000	0.000
81	A	99	ARG	1	0.844	0.924	20.837	0.071	0.071	0.000	0.000	0.000	0.000
82	A	100	THR	0	-0.029	-0.020	23.501	0.001	0.001	0.000	0.000	0.000	0.000
83	A	101	ALA	0	0.036	0.024	25.719	0.003	0.003	0.000	0.000	0.000	0.000
84	A	102	VAL	0	0.013	-0.006	27.528	0.002	0.002	0.000	0.000	0.000	0.000
85	A	103	LEU	0	0.010	0.010	28.146	0.003	0.003	0.000	0.000	0.000	0.000
86	A	104	ALA	0	0.029	0.016	28.936	0.000	0.000	0.000	0.000	0.000	0.000
87	A	105	ILE	0	-0.020	-0.004	30.879	0.002	0.002	0.000	0.000	0.000	0.000
88	A	106	GLN	0	-0.050	-0.036	33.853	0.004	0.004	0.000	0.000	0.000	0.000
89	A	107	THR	0	-0.041	-0.022	32.792	0.000	0.000	0.000	0.000	0.000	0.000
90	A	108	GLY	0	0.018	0.028	34.773	0.000	0.000	0.000	0.000	0.000	0.000
91	A	109	GLU	-1	-0.880	-0.924	31.665	-0.089	-0.089	0.000	0.000	0.000	0.000
92	A	110	PRO	0	0.018	-0.002	29.649	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	111	GLY	0	0.003	0.001	28.499	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	112	PRO	0	-0.016	-0.006	28.277	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	113	LEU	0	0.054	0.027	26.116	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	114	ALA	0	0.025	0.029	24.294	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	115	GLN	0	0.080	0.057	23.405	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	116	ALA	0	-0.020	-0.015	23.349	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	117	ILE	0	-0.023	-0.017	19.233	-0.031	-0.031	0.000	0.000	0.000	0.000
100	A	118	ALA	0	-0.034	-0.006	19.060	-0.037	-0.037	0.000	0.000	0.000	0.000
101	A	119	GLY	0	0.045	0.005	18.977	-0.033	-0.033	0.000	0.000	0.000	0.000
102	A	120	LEU	0	-0.013	-0.026	16.728	-0.039	-0.039	0.000	0.000	0.000	0.000
103	A	121	ASP	-1	-0.772	-0.826	14.305	-0.507	-0.507	0.000	0.000	0.000	0.000
104	A	122	ILE	0	-0.049	-0.021	13.985	-0.086	-0.086	0.000	0.000	0.000	0.000
105	A	123	ALA	0	0.009	0.010	14.451	-0.046	-0.046	0.000	0.000	0.000	0.000
106	A	124	LEU	0	-0.004	0.000	10.400	-0.106	-0.106	0.000	0.000	0.000	0.000
107	A	125	CYS	0	-0.027	0.000	9.323	-0.261	-0.261	0.000	0.000	0.000	0.000
108	A	126	ASP	-1	-0.769	-0.880	10.225	-0.654	-0.654	0.000	0.000	0.000	0.000
109	A	127	LEU	0	-0.008	-0.010	7.443	-0.032	-0.032	0.000	0.000	0.000	0.000
110	A	128	ALA	0	-0.016	-0.012	5.712	-0.163	-0.163	0.000	0.000	0.000	0.000
111	A	129	ALA	0	-0.026	-0.003	6.316	-0.139	-0.139	0.000	0.000	0.000	0.000
112	A	130	ARG	1	0.876	0.940	9.078	0.617	0.617	0.000	0.000	0.000	0.000
113	A	131	ARG	1	0.811	0.901	3.342	0.916	1.459	0.050	-0.183	-0.410	0.000
114	A	132	ALA	0	-0.055	-0.011	5.948	0.100	0.100	0.000	0.000	0.000	0.000
115	A	133	GLY	0	-0.024	-0.015	6.922	0.219	0.219	0.000	0.000	0.000	0.000
116	A	134	GLN	0	-0.039	-0.036	10.048	0.014	0.014	0.000	0.000	0.000	0.000
117	A	135	PRO	0	-0.018	0.032	12.065	-0.057	-0.057	0.000	0.000	0.000	0.000
118	A	136	LEU	0	0.017	-0.019	12.317	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	137	TRP	0	-0.012	-0.004	14.412	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	138	ALA	0	-0.009	0.003	14.453	0.028	0.028	0.000	0.000	0.000	0.000
121	A	139	TRP	0	0.025	0.020	6.838	0.198	0.198	0.000	0.000	0.000	0.000
122	A	140	LEU	0	-0.068	-0.030	11.593	0.029	0.029	0.000	0.000	0.000	0.000
123	A	141	GLY	0	-0.024	-0.022	13.743	0.069	0.069	0.000	0.000	0.000	0.000
124	A	142	GLY	0	0.010	0.015	15.109	0.042	0.042	0.000	0.000	0.000	0.000
125	A	143	SER	0	-0.060	-0.043	17.993	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	144	GLY	0	-0.003	-0.003	20.675	0.014	0.014	0.000	0.000	0.000	0.000
127	A	145	ASP	-1	-0.817	-0.902	21.710	-0.174	-0.174	0.000	0.000	0.000	0.000
128	A	146	ARG	1	0.947	0.978	23.276	0.093	0.093	0.000	0.000	0.000	0.000
129	A	147	ILE	0	-0.014	0.001	25.029	0.005	0.005	0.000	0.000	0.000	0.000
130	A	148	GLY	0	0.037	0.017	28.144	0.003	0.003	0.000	0.000	0.000	0.000
131	A	149	VAL	0	-0.015	-0.007	30.021	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	150	TYR	0	0.008	0.009	32.482	0.009	0.009	0.000	0.000	0.000	0.000
133	A	151	ALA	0	0.005	0.017	34.828	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	152	SER	0	0.013	-0.026	34.952	0.007	0.007	0.000	0.000	0.000	0.000
135	A	153	GLY	0	-0.013	-0.011	36.933	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	154	ILE	0	-0.007	0.008	39.362	0.000	0.000	0.000	0.000	0.000	0.000
137	A	155	ASN	0	-0.036	-0.021	42.536	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	156	PRO	0	-0.006	0.000	45.165	0.001	0.001	0.000	0.000	0.000	0.000
139	A	157	GLU	-1	-0.863	-0.946	48.246	-0.050	-0.050	0.000	0.000	0.000	0.000
140	A	158	ASN	0	0.030	0.018	49.461	0.003	0.003	0.000	0.000	0.000	0.000
141	A	159	PRO	0	-0.016	-0.007	47.293	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	160	GLU	-1	-0.805	-0.925	47.442	-0.047	-0.047	0.000	0.000	0.000	0.000
143	A	161	ASP	-1	-0.857	-0.915	49.218	-0.047	-0.047	0.000	0.000	0.000	0.000
144	A	162	VAL	0	-0.048	-0.036	43.260	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	163	VAL	0	0.001	0.006	44.083	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	164	ALA	0	0.026	0.022	44.710	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	165	ARG	1	0.920	0.965	41.546	0.067	0.067	0.000	0.000	0.000	0.000
148	A	166	LYS	1	0.805	0.891	37.825	0.081	0.081	0.000	0.000	0.000	0.000
149	A	167	ALA	0	0.026	0.018	40.593	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	168	ALA	0	-0.035	-0.013	42.321	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	169	GLU	-1	-0.860	-0.926	38.626	-0.081	-0.081	0.000	0.000	0.000	0.000
152	A	170	GLY	0	0.018	0.022	38.040	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	171	TYR	0	-0.021	-0.016	33.390	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	172	ARG	1	0.860	0.909	37.886	0.070	0.070	0.000	0.000	0.000	0.000
155	A	173	ALA	0	0.058	0.037	37.108	0.003	0.003	0.000	0.000	0.000	0.000
156	A	174	PHE	0	-0.022	-0.007	38.752	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	175	LYS	1	0.883	0.945	35.122	0.085	0.085	0.000	0.000	0.000	0.000
158	A	176	LEU	0	-0.003	-0.005	40.311	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	177	LYS	1	0.806	0.918	38.800	0.071	0.071	0.000	0.000	0.000	0.000
160	A	178	VAL	0	-0.020	-0.012	43.730	0.002	0.002	0.000	0.000	0.000	0.000
161	A	179	GLY	0	-0.003	-0.012	45.454	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	180	PHE	0	-0.072	-0.027	45.130	0.001	0.001	0.000	0.000	0.000	0.000
163	A	181	ASP	-1	-0.844	-0.939	50.205	-0.033	-0.033	0.000	0.000	0.000	0.000
164	A	182	ASP	-1	-0.785	-0.890	52.844	-0.035	-0.035	0.000	0.000	0.000	0.000
165	A	183	ALA	0	-0.022	-0.026	53.845	0.000	0.000	0.000	0.000	0.000	0.000
166	A	184	ARG	1	0.871	0.934	52.900	0.042	0.042	0.000	0.000	0.000	0.000
167	A	185	ASP	-1	-0.776	-0.888	49.664	-0.045	-0.045	0.000	0.000	0.000	0.000
168	A	186	VAL	0	-0.036	-0.018	50.846	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	187	ARG	1	0.964	0.985	52.846	0.034	0.034	0.000	0.000	0.000	0.000
170	A	188	ASN	0	-0.027	-0.014	49.693	0.001	0.001	0.000	0.000	0.000	0.000
171	A	189	ALA	0	-0.017	-0.007	48.632	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	190	LEU	0	0.006	-0.007	49.636	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	191	HIS	0	0.010	0.020	52.431	0.001	0.001	0.000	0.000	0.000	0.000
174	A	192	VAL	0	-0.008	-0.019	46.494	0.000	0.000	0.000	0.000	0.000	0.000
175	A	193	ARG	1	0.794	0.886	44.760	0.043	0.043	0.000	0.000	0.000	0.000
176	A	194	GLU	-1	-0.950	-0.976	49.733	-0.034	-0.034	0.000	0.000	0.000	0.000
177	A	195	LEU	0	-0.049	-0.015	48.960	0.000	0.000	0.000	0.000	0.000	0.000
178	A	196	LEU	0	-0.066	-0.040	44.973	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	197	GLY	0	0.016	0.024	48.246	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	198	ALA	0	-0.038	-0.044	48.346	0.001	0.001	0.000	0.000	0.000	0.000
181	A	199	ALA	0	-0.029	-0.004	44.736	0.000	0.000	0.000	0.000	0.000	0.000
182	A	200	THR	0	-0.039	-0.005	42.413	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	201	PRO	0	0.031	0.031	38.794	0.002	0.002	0.000	0.000	0.000	0.000
184	A	202	LEU	0	0.041	0.023	41.243	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	203	MET	0	-0.032	-0.002	36.707	0.002	0.002	0.000	0.000	0.000	0.000
186	A	204	ALA	0	0.016	0.002	41.134	0.001	0.001	0.000	0.000	0.000	0.000
187	A	205	ASP	-1	-0.813	-0.909	38.713	-0.070	-0.070	0.000	0.000	0.000	0.000
188	A	206	ALA	0	0.028	0.016	40.961	0.001	0.001	0.000	0.000	0.000	0.000
189	A	207	ASN	0	-0.020	0.004	38.428	0.002	0.002	0.000	0.000	0.000	0.000
190	A	208	GLN	0	-0.002	0.009	38.408	0.003	0.003	0.000	0.000	0.000	0.000
191	A	209	GLY	0	-0.013	0.002	42.131	0.002	0.002	0.000	0.000	0.000	0.000
192	A	210	TRP	0	-0.029	-0.018	45.584	0.002	0.002	0.000	0.000	0.000	0.000
193	A	211	ASP	-1	-0.865	-0.933	46.507	-0.031	-0.031	0.000	0.000	0.000	0.000
194	A	212	LEU	0	0.041	0.002	47.421	0.000	0.000	0.000	0.000	0.000	0.000
195	A	213	PRO	0	0.010	-0.004	49.178	0.000	0.000	0.000	0.000	0.000	0.000
196	A	214	ARG	1	0.892	0.956	50.646	0.036	0.036	0.000	0.000	0.000	0.000
197	A	215	ALA	0	0.034	0.026	46.730	0.000	0.000	0.000	0.000	0.000	0.000
198	A	216	ARG	1	0.880	0.949	48.719	0.023	0.023	0.000	0.000	0.000	0.000
199	A	217	GLN	0	0.033	0.019	50.626	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	218	MET	0	-0.028	-0.017	49.699	0.001	0.001	0.000	0.000	0.000	0.000
201	A	219	ALA	0	0.008	-0.002	47.401	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	220	GLN	0	-0.026	-0.021	48.843	0.000	0.000	0.000	0.000	0.000	0.000
203	A	221	ARG	1	0.862	0.929	52.122	0.030	0.030	0.000	0.000	0.000	0.000
204	A	222	LEU	0	0.021	0.013	46.783	0.000	0.000	0.000	0.000	0.000	0.000
205	A	223	GLY	0	0.006	0.026	49.388	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	224	PRO	0	-0.002	-0.003	49.925	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	225	ALA	0	0.015	0.008	48.429	0.000	0.000	0.000	0.000	0.000	0.000
208	A	226	GLN	0	-0.073	-0.029	47.088	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	227	LEU	0	-0.014	-0.005	43.327	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	228	ASP	-1	-0.850	-0.942	38.803	-0.053	-0.053	0.000	0.000	0.000	0.000
211	A	229	TRP	0	-0.079	-0.067	34.256	0.000	0.000	0.000	0.000	0.000	0.000
212	A	230	LEU	0	-0.019	-0.009	40.177	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	231	GLU	-1	-0.840	-0.916	35.775	-0.079	-0.079	0.000	0.000	0.000	0.000
214	A	232	GLU	-1	-0.853	-0.931	35.979	-0.069	-0.069	0.000	0.000	0.000	0.000
215	A	233	PRO	0	0.007	0.017	39.356	0.001	0.001	0.000	0.000	0.000	0.000
216	A	234	LEU	0	-0.006	0.005	41.839	0.003	0.003	0.000	0.000	0.000	0.000
217	A	235	ARG	1	0.971	0.962	40.882	0.040	0.040	0.000	0.000	0.000	0.000
218	A	236	ALA	0	0.020	-0.004	35.937	0.003	0.003	0.000	0.000	0.000	0.000
219	A	237	ASP	-1	-0.938	-0.964	37.917	-0.044	-0.044	0.000	0.000	0.000	0.000
220	A	238	ARG	1	0.749	0.876	39.981	0.036	0.036	0.000	0.000	0.000	0.000
221	A	239	PRO	0	0.054	0.024	40.877	0.000	0.000	0.000	0.000	0.000	0.000
222	A	240	ALA	0	0.062	0.021	39.947	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	241	ALA	0	-0.004	-0.004	41.458	0.000	0.000	0.000	0.000	0.000	0.000
224	A	242	GLU	-1	-0.794	-0.892	44.662	-0.029	-0.029	0.000	0.000	0.000	0.000
225	A	243	TRP	0	0.016	0.008	39.374	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	244	ALA	0	-0.018	-0.011	42.708	0.000	0.000	0.000	0.000	0.000	0.000
227	A	245	GLU	-1	-0.860	-0.928	43.720	-0.022	-0.022	0.000	0.000	0.000	0.000
228	A	246	LEU	0	-0.013	-0.013	43.824	0.000	0.000	0.000	0.000	0.000	0.000
229	A	247	ALA	0	-0.027	-0.026	42.148	0.000	0.000	0.000	0.000	0.000	0.000
230	A	248	GLN	0	-0.072	-0.027	44.034	0.000	0.000	0.000	0.000	0.000	0.000
231	A	249	ALA	0	-0.030	-0.009	46.967	0.001	0.001	0.000	0.000	0.000	0.000
232	A	250	ALA	0	-0.023	-0.002	45.234	0.000	0.000	0.000	0.000	0.000	0.000
233	A	251	PRO	0	-0.011	-0.007	46.834	0.001	0.001	0.000	0.000	0.000	0.000
234	A	252	MET	0	-0.030	0.023	43.154	0.000	0.000	0.000	0.000	0.000	0.000
235	A	253	PRO	0	-0.016	-0.012	38.973	0.001	0.001	0.000	0.000	0.000	0.000
236	A	254	LEU	0	0.063	0.030	39.418	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	255	ALA	0	0.020	0.002	35.165	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	256	GLY	0	0.063	0.021	34.192	0.003	0.003	0.000	0.000	0.000	0.000
239	A	257	GLY	0	0.005	0.002	30.611	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	258	GLU	-1	-0.794	-0.874	30.070	-0.111	-0.111	0.000	0.000	0.000	0.000
241	A	259	ASN	0	-0.088	-0.055	31.025	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	260	ILE	0	0.009	0.032	29.646	0.007	0.007	0.000	0.000	0.000	0.000
243	A	261	ALA	0	0.002	-0.005	27.227	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	262	GLY	0	0.031	0.009	25.216	0.009	0.009	0.000	0.000	0.000	0.000
245	A	263	VAL	0	0.045	0.006	23.123	0.000	0.000	0.000	0.000	0.000	0.000
246	A	264	ALA	0	0.049	0.020	25.125	0.004	0.004	0.000	0.000	0.000	0.000
247	A	265	ALA	0	0.000	0.010	28.587	0.004	0.004	0.000	0.000	0.000	0.000
248	A	266	PHE	0	0.038	0.001	26.356	0.002	0.002	0.000	0.000	0.000	0.000
249	A	267	GLU	-1	-0.922	-0.948	26.663	-0.014	-0.014	0.000	0.000	0.000	0.000
250	A	268	THR	0	-0.014	-0.001	29.624	0.006	0.006	0.000	0.000	0.000	0.000
251	A	269	ALA	0	-0.014	-0.006	31.645	0.002	0.002	0.000	0.000	0.000	0.000
252	A	270	LEU	0	-0.033	-0.031	28.157	0.002	0.002	0.000	0.000	0.000	0.000
253	A	271	ALA	0	-0.066	-0.036	32.138	0.003	0.003	0.000	0.000	0.000	0.000
254	A	272	ALA	0	-0.029	-0.002	34.520	0.003	0.003	0.000	0.000	0.000	0.000
255	A	273	ARG	1	0.819	0.907	33.451	0.028	0.028	0.000	0.000	0.000	0.000
256	A	274	SER	0	0.002	0.003	36.718	0.001	0.001	0.000	0.000	0.000	0.000
257	A	275	LEU	0	-0.011	0.011	34.172	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	276	ARG	1	0.953	0.956	35.413	0.036	0.036	0.000	0.000	0.000	0.000
259	A	277	VAL	0	-0.010	0.001	33.118	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	278	MET	0	0.014	0.010	29.165	0.001	0.001	0.000	0.000	0.000	0.000
261	A	279	GLN	0	-0.085	-0.088	29.139	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	280	PRO	0	-0.006	0.004	24.856	0.000	0.000	0.000	0.000	0.000	0.000
263	A	281	ASP	-1	-0.779	-0.888	25.895	-0.160	-0.160	0.000	0.000	0.000	0.000
264	A	282	LEU	0	0.001	-0.017	19.160	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	283	ALA	0	0.023	0.019	21.556	-0.021	-0.021	0.000	0.000	0.000	0.000
266	A	284	LYS	1	0.733	0.834	23.473	0.104	0.104	0.000	0.000	0.000	0.000
267	A	285	TRP	0	0.025	-0.006	22.341	0.003	0.003	0.000	0.000	0.000	0.000
268	A	286	GLY	0	0.018	0.012	20.224	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	287	GLY	0	0.047	0.036	18.088	-0.026	-0.026	0.000	0.000	0.000	0.000
270	A	288	PHE	0	-0.012	-0.032	14.602	0.031	0.031	0.000	0.000	0.000	0.000
271	A	289	SER	0	-0.042	-0.081	13.639	0.026	0.026	0.000	0.000	0.000	0.000
272	A	290	GLY	0	-0.036	-0.007	15.184	0.047	0.047	0.000	0.000	0.000	0.000
273	A	291	CYS	0	-0.027	-0.025	18.906	0.033	0.033	0.000	0.000	0.000	0.000
274	A	292	LEU	0	0.032	0.034	14.949	0.020	0.020	0.000	0.000	0.000	0.000
275	A	293	PRO	0	-0.025	-0.016	17.165	0.025	0.025	0.000	0.000	0.000	0.000
276	A	294	VAL	0	0.029	0.036	19.866	0.015	0.015	0.000	0.000	0.000	0.000
277	A	295	ALA	0	0.037	0.021	21.947	0.011	0.011	0.000	0.000	0.000	0.000
278	A	296	ARG	1	0.910	0.945	15.915	0.146	0.146	0.000	0.000	0.000	0.000
279	A	297	ALA	0	-0.024	-0.003	22.841	0.012	0.012	0.000	0.000	0.000	0.000
280	A	298	VAL	0	-0.011	-0.013	25.172	0.008	0.008	0.000	0.000	0.000	0.000
281	A	299	VAL	0	-0.006	0.004	25.895	0.006	0.006	0.000	0.000	0.000	0.000
282	A	300	ALA	0	-0.016	-0.003	25.895	0.006	0.006	0.000	0.000	0.000	0.000
283	A	301	ALA	0	-0.044	-0.003	27.889	0.007	0.007	0.000	0.000	0.000	0.000
284	A	302	GLY	0	0.020	0.006	30.770	0.003	0.003	0.000	0.000	0.000	0.000
285	A	303	LEU	0	-0.104	-0.036	31.341	0.001	0.001	0.000	0.000	0.000	0.000
286	A	304	ARG	1	0.898	0.948	30.828	0.062	0.062	0.000	0.000	0.000	0.000
287	A	305	TYR	0	0.060	0.026	23.069	0.002	0.002	0.000	0.000	0.000	0.000
288	A	306	CYS	0	-0.078	-0.019	28.494	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	307	PRO	0	0.051	0.045	25.458	0.004	0.004	0.000	0.000	0.000	0.000
290	A	308	HIS	0	0.004	-0.016	28.118	0.002	0.002	0.000	0.000	0.000	0.000
291	A	309	TYR	0	-0.049	0.016	26.772	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	310	LEU	0	-0.051	-0.034	28.865	0.003	0.003	0.000	0.000	0.000	0.000
293	A	311	GLY	0	-0.002	-0.004	28.918	0.006	0.006	0.000	0.000	0.000	0.000
294	A	312	ALA	0	-0.048	-0.026	26.894	0.007	0.007	0.000	0.000	0.000	0.000
295	A	313	GLY	0	0.027	-0.002	26.178	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	314	ILE	0	-0.001	0.015	20.045	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	315	GLY	0	0.038	0.005	21.616	-0.018	-0.018	0.000	0.000	0.000	0.000
298	A	316	LEU	0	0.007	0.007	23.334	0.000	0.000	0.000	0.000	0.000	0.000
299	A	317	GLN	0	0.011	-0.006	21.053	0.024	0.024	0.000	0.000	0.000	0.000
300	A	318	ALA	0	0.001	0.000	19.221	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	319	SER	0	0.005	-0.011	20.165	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	320	ALA	0	-0.030	-0.010	22.980	0.010	0.010	0.000	0.000	0.000	0.000
303	A	321	HIS	0	0.044	0.007	17.974	0.000	0.000	0.000	0.000	0.000	0.000
304	A	322	LEU	0	-0.003	0.012	18.374	0.002	0.002	0.000	0.000	0.000	0.000
305	A	323	LEU	0	-0.051	-0.024	20.126	0.015	0.015	0.000	0.000	0.000	0.000
306	A	324	ALA	0	-0.022	-0.005	21.062	0.014	0.014	0.000	0.000	0.000	0.000
307	A	325	ALA	0	-0.014	-0.011	17.837	0.011	0.011	0.000	0.000	0.000	0.000
308	A	326	VAL	0	-0.119	-0.049	19.751	0.020	0.020	0.000	0.000	0.000	0.000
309	A	327	PRO	0	0.043	0.033	22.509	0.007	0.007	0.000	0.000	0.000	0.000
310	A	328	GLY	0	0.026	0.001	25.571	0.004	0.004	0.000	0.000	0.000	0.000
311	A	329	LEU	0	-0.046	-0.031	26.748	0.002	0.002	0.000	0.000	0.000	0.000
312	A	330	ALA	0	0.006	0.007	30.315	0.002	0.002	0.000	0.000	0.000	0.000
313	A	331	SER	0	-0.015	-0.017	33.006	0.002	0.002	0.000	0.000	0.000	0.000
314	A	332	PRO	0	0.002	0.002	30.987	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	333	GLY	0	0.055	0.036	28.982	0.003	0.003	0.000	0.000	0.000	0.000
316	A	334	LEU	0	-0.057	-0.044	30.006	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	335	LEU	0	0.021	0.013	26.627	0.000	0.000	0.000	0.000	0.000	0.000
318	A	336	GLY	0	-0.023	-0.029	29.542	0.006	0.006	0.000	0.000	0.000	0.000
319	A	337	VAL	0	-0.001	-0.020	30.312	-0.010	-0.010	0.000	0.000	0.000	0.000
320	A	338	ASP	-1	-0.856	-0.926	32.387	-0.091	-0.091	0.000	0.000	0.000	0.000
321	A	339	ALA	0	0.019	0.011	34.592	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	340	ASN	0	-0.068	-0.026	37.871	0.006	0.006	0.000	0.000	0.000	0.000
323	A	341	ASP	-1	-0.882	-0.930	36.935	-0.088	-0.088	0.000	0.000	0.000	0.000
324	A	342	ASN	0	0.035	-0.013	32.792	0.001	0.001	0.000	0.000	0.000	0.000
325	A	343	PRO	0	0.044	0.033	33.361	-0.007	-0.007	0.000	0.000	0.000	0.000
326	A	344	LEU	0	0.034	0.025	30.140	-0.008	-0.008	0.000	0.000	0.000	0.000
327	A	345	ARG	1	0.947	0.963	28.782	0.102	0.102	0.000	0.000	0.000	0.000
328	A	346	SER	0	-0.024	-0.009	28.861	-0.010	-0.010	0.000	0.000	0.000	0.000
329	A	347	LEU	0	-0.038	-0.013	29.730	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	348	LEU	0	-0.037	-0.004	24.043	-0.010	-0.010	0.000	0.000	0.000	0.000
331	A	349	SER	0	-0.021	-0.042	24.625	-0.013	-0.013	0.000	0.000	0.000	0.000
332	A	350	PRO	0	0.043	0.018	23.837	0.012	0.012	0.000	0.000	0.000	0.000
333	A	351	ALA	0	0.036	0.029	24.443	0.009	0.009	0.000	0.000	0.000	0.000
334	A	352	LEU	0	0.015	-0.001	26.337	0.011	0.011	0.000	0.000	0.000	0.000
335	A	353	ALA	0	-0.027	0.005	29.449	0.010	0.010	0.000	0.000	0.000	0.000
336	A	354	THR	0	-0.054	-0.028	27.535	0.007	0.007	0.000	0.000	0.000	0.000
337	A	355	LEU	0	-0.062	-0.026	30.757	0.004	0.004	0.000	0.000	0.000	0.000
338	A	356	HIS	0	0.024	0.013	32.974	0.006	0.006	0.000	0.000	0.000	0.000
339	A	357	GLU	-1	-0.960	-0.988	34.937	-0.075	-0.075	0.000	0.000	0.000	0.000
340	A	358	GLY	0	0.004	0.007	35.975	0.000	0.000	0.000	0.000	0.000	0.000
341	A	359	ARG	1	0.866	0.929	31.457	0.074	0.074	0.000	0.000	0.000	0.000
342	A	360	ILE	0	0.037	0.033	26.802	0.001	0.001	0.000	0.000	0.000	0.000
343	A	361	THR	0	-0.050	-0.038	26.035	0.005	0.005	0.000	0.000	0.000	0.000
344	A	362	LEU	0	-0.032	-0.014	20.948	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	363	GLY	0	-0.006	0.013	21.740	-0.013	-0.013	0.000	0.000	0.000	0.000
346	A	364	GLY	0	0.007	-0.016	18.671	-0.012	-0.012	0.000	0.000	0.000	0.000
347	A	365	ALA	0	-0.024	-0.002	17.054	-0.027	-0.027	0.000	0.000	0.000	0.000
348	A	366	PRO	0	0.043	0.019	12.884	-0.010	-0.010	0.000	0.000	0.000	0.000
349	A	367	GLY	0	0.014	-0.015	12.969	0.025	0.025	0.000	0.000	0.000	0.000
350	A	368	LEU	0	0.042	0.025	13.801	0.057	0.057	0.000	0.000	0.000	0.000
351	A	369	GLY	0	-0.037	0.002	16.847	0.045	0.045	0.000	0.000	0.000	0.000
352	A	370	VAL	0	-0.042	-0.029	18.547	0.032	0.032	0.000	0.000	0.000	0.000
353	A	371	THR	0	-0.008	-0.006	18.296	-0.047	-0.047	0.000	0.000	0.000	0.000
354	A	372	PRO	0	-0.011	0.006	19.776	0.025	0.025	0.000	0.000	0.000	0.000
355	A	373	ASP	-1	-0.797	-0.896	22.814	-0.169	-0.169	0.000	0.000	0.000	0.000
356	A	374	LEU	0	-0.018	-0.017	23.088	0.017	0.017	0.000	0.000	0.000	0.000
357	A	375	ALA	0	-0.017	-0.007	26.586	0.012	0.012	0.000	0.000	0.000	0.000
358	A	376	ALA	0	0.030	0.021	28.964	0.010	0.010	0.000	0.000	0.000	0.000
359	A	377	LEU	0	-0.003	-0.020	26.514	0.009	0.009	0.000	0.000	0.000	0.000
360	A	378	ARG	1	0.916	0.950	26.861	0.159	0.159	0.000	0.000	0.000	0.000
361	A	379	ALA	0	-0.026	0.007	32.418	0.007	0.007	0.000	0.000	0.000	0.000
362	A	380	ALA	0	-0.035	-0.006	33.591	0.006	0.006	0.000	0.000	0.000	0.000
363	A	381	CYS	0	-0.075	-0.020	33.334	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ALA)