FMO DATABASE

FMODB ID: 39YZL

Calculation Name: 1UFO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UFO

Chain ID: A

ChEMBL ID:

UniProt ID: P83821

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	OptHSide
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	238
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2983622.815545
FMO2-HF: Nuclear repulsion	2894072.657852
FMO2-HF: Total energy	-89550.157694
FMO2-MP2: Total energy	-89817.463848

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

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.
-17.82	-7.91	16.843	-8.849	-17.907	-0.044

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : 0.029

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	VAL	0	0.008	-0.006	2.727	-2.302	1.388	0.772	-1.922	-2.540	-0.006
4	A	4	ARG	1	0.841	0.922	4.614	-0.050	0.003	-0.001	-0.013	-0.039	0.000
5	A	5	THR	0	-0.010	-0.009	8.226	0.093	0.093	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.863	-0.919	11.158	0.213	0.213	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.817	0.872	13.913	0.101	0.101	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.025	0.022	13.937	0.030	0.030	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.026	0.009	17.997	-0.024	-0.024	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.012	-0.009	17.176	0.025	0.025	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.035	0.017	21.796	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.004	-0.009	25.149	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.000	0.021	23.736	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.012	-0.003	21.853	0.006	0.006	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.015	-0.016	16.752	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.017	0.006	14.591	0.016	0.016	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.031	0.006	12.152	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.837	0.896	7.297	1.467	1.467	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.022	-0.007	7.313	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.002	0.008	2.705	-1.223	-2.664	5.252	-1.406	-2.406	0.007
21	A	21	GLU	-1	-0.787	-0.893	2.866	-1.326	1.192	2.689	-1.712	-3.495	-0.017
22	A	22	ALA	0	-0.019	-0.015	2.320	-4.061	-4.358	4.371	-1.351	-2.724	0.004
23	A	23	PRO	0	-0.053	-0.019	3.126	-3.003	-2.116	0.127	-0.249	-0.765	-0.005
24	A	24	LYS	1	0.823	0.901	5.439	0.547	0.547	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.002	-0.008	6.966	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.020	0.003	8.911	0.038	0.038	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.014	-0.012	11.574	-0.056	-0.056	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.017	0.003	12.940	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.020	-0.019	15.363	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.010	-0.003	17.287	0.014	0.014	0.000	0.000	0.000	0.000
31	A	31	HIS	0	0.042	0.014	20.955	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.034	0.019	22.125	0.015	0.015	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.024	-0.012	25.504	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.024	-0.030	28.301	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.034	0.010	24.587	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.003	-0.033	21.854	0.008	0.008	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.755	0.829	18.697	0.134	0.134	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.801	-0.885	17.207	-0.235	-0.235	0.000	0.000	0.000	0.000
39	A	39	HIS	0	-0.015	0.005	17.266	-0.058	-0.058	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.001	-0.005	17.219	-0.024	-0.024	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.001	-0.008	12.709	-0.040	-0.040	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.029	-0.007	13.128	-0.094	-0.094	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.041	-0.001	14.970	-0.031	-0.031	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.056	-0.026	12.056	0.031	0.031	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.019	0.008	10.617	-0.137	-0.137	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.008	-0.018	7.300	0.117	0.117	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.024	-0.033	6.712	-0.219	-0.219	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.052	0.025	5.115	-0.324	-0.201	-0.001	-0.015	-0.107	0.000
49	A	49	GLU	-1	-0.813	-0.893	2.291	-5.436	-3.451	1.776	-1.493	-2.268	-0.009
50	A	50	ARG	1	0.821	0.909	2.822	-1.712	-0.029	0.986	-0.666	-2.004	-0.016
51	A	51	GLY	0	0.050	0.021	2.487	-1.537	-0.353	0.791	-0.701	-1.274	-0.002
52	A	52	PHE	0	-0.048	-0.023	3.059	1.811	1.336	0.081	0.679	-0.285	0.000
53	A	53	LEU	0	0.018	0.010	6.662	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.037	-0.020	8.548	-0.078	-0.078	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.029	0.010	10.919	0.049	0.049	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.042	0.033	14.420	-0.025	-0.025	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.013	-0.005	17.397	0.010	0.010	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.759	-0.860	20.811	-0.157	-0.157	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.001	0.012	23.888	0.016	0.016	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.045	0.011	26.618	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.777	0.864	30.130	0.064	0.064	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.019	-0.005	26.948	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.051	0.018	25.365	0.003	0.003	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.812	-0.870	23.246	-0.122	-0.122	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.666	0.789	26.542	0.080	0.080	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.885	-0.931	29.460	-0.068	-0.068	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.001	0.013	33.203	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.008	-0.003	34.245	0.004	0.004	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.052	0.020	31.338	0.006	0.006	0.000	0.000	0.000	0.000
70	A	70	PRO	0	-0.002	0.004	33.415	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.027	0.012	35.707	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.007	-0.023	37.893	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.956	0.971	39.467	0.079	0.079	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.028	0.045	41.722	0.005	0.005	0.000	0.000	0.000	0.000
75	A	75	PRO	0	0.064	0.022	43.306	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.828	0.892	43.014	0.043	0.043	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.002	0.012	35.388	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.050	0.002	38.230	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.744	-0.857	38.038	-0.046	-0.046	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.790	-0.889	37.519	-0.063	-0.063	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.050	-0.021	32.930	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	TYR	0	0.033	-0.001	32.940	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.890	0.932	34.590	0.045	0.045	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.020	-0.011	30.033	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.008	-0.010	29.893	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.007	-0.006	30.161	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	GLY	0	-0.001	0.005	31.558	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.019	0.001	22.737	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.853	0.908	26.488	0.038	0.038	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.861	-0.897	27.181	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.747	-0.845	26.118	-0.051	-0.051	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.007	-0.007	22.843	0.006	0.006	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.849	0.917	22.769	0.018	0.018	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.846	0.893	24.037	0.026	0.026	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.043	-0.026	19.535	0.015	0.015	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.007	0.000	19.154	0.016	0.016	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.824	-0.911	19.662	0.026	0.026	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.850	-0.913	21.042	0.108	0.108	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.026	-0.017	16.100	0.027	0.027	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.911	-0.963	16.820	0.068	0.068	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.841	0.925	17.879	-0.039	-0.039	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.789	0.890	17.144	-0.114	-0.114	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.033	-0.034	12.717	0.033	0.033	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.038	0.040	13.766	0.045	0.045	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.059	-0.018	9.350	0.012	0.012	0.000	0.000	0.000	0.000
106	A	106	PRO	0	-0.013	-0.015	11.763	-0.031	-0.031	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.034	0.049	13.062	-0.020	-0.020	0.000	0.000	0.000	0.000
108	A	108	PHE	0	-0.029	-0.008	12.525	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.048	0.022	15.753	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.009	0.004	16.276	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.032	0.023	18.125	0.012	0.012	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.001	-0.001	21.339	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.003	-0.008	22.692	0.015	0.015	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.048	-0.021	26.513	0.007	0.007	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.077	0.030	23.771	0.010	0.010	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.021	-0.005	24.110	0.004	0.004	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.034	-0.018	25.031	0.010	0.010	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.013	0.007	25.445	0.009	0.009	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.042	0.022	22.972	0.009	0.009	0.000	0.000	0.000	0.000
120	A	120	HIS	0	-0.021	0.004	24.718	0.016	0.016	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.031	-0.014	27.884	0.009	0.009	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.018	-0.007	23.598	0.007	0.007	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.018	0.003	23.763	0.008	0.008	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.008	0.004	27.440	0.007	0.007	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.865	-0.897	29.616	-0.024	-0.024	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.005	0.000	29.592	0.006	0.006	0.000	0.000	0.000	0.000
127	A	127	PHE	0	-0.013	-0.001	20.949	0.003	0.003	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.855	0.907	24.040	0.015	0.015	0.000	0.000	0.000	0.000
129	A	129	PRO	0	0.017	0.035	18.869	0.009	0.009	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.900	0.919	15.707	0.038	0.038	0.000	0.000	0.000	0.000
131	A	131	GLY	0	-0.005	-0.006	18.080	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.016	-0.011	18.220	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.034	0.002	15.033	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.011	-0.003	19.385	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	PHE	0	0.006	-0.010	16.566	0.004	0.004	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.001	-0.001	22.663	0.008	0.008	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.033	0.006	25.969	0.007	0.007	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.073	-0.049	27.919	0.005	0.005	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.099	0.032	29.962	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.021	-0.015	31.257	0.008	0.008	0.000	0.000	0.000	0.000
141	A	141	PRO	0	0.016	0.036	33.952	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	142	MET	0	0.011	0.004	34.715	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.925	0.958	36.798	0.079	0.079	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.050	0.029	40.355	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	PRO	0	-0.004	0.004	41.042	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	GLN	0	0.063	0.022	44.006	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.002	-0.007	47.089	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	GLN	0	-0.068	-0.029	42.486	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.004	0.009	45.730	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.056	-0.040	42.428	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.834	-0.905	45.027	-0.034	-0.034	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.802	-0.865	40.122	-0.039	-0.039	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.051	0.005	42.918	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	GLY	0	-0.005	0.008	39.544	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.014	-0.011	37.855	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.012	-0.015	39.760	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.001	0.005	40.029	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.023	-0.008	34.660	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	TYR	0	-0.067	-0.059	38.236	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	160	GLN	0	-0.052	-0.012	40.727	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.017	0.010	39.633	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	PRO	0	-0.024	-0.001	36.268	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.018	0.025	31.442	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.011	0.003	32.286	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.105	-0.066	33.403	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.913	0.959	34.529	0.038	0.038	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.041	0.006	32.526	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.839	-0.916	32.458	-0.033	-0.033	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.050	-0.024	32.787	0.004	0.004	0.000	0.000	0.000	0.000
170	A	170	TYR	0	0.011	-0.037	27.827	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.032	-0.013	27.477	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.019	0.021	27.500	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.007	0.005	21.878	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	PRO	0	-0.003	0.007	20.178	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.014	-0.001	21.516	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.003	0.010	19.042	0.005	0.005	0.000	0.000	0.000	0.000
177	A	177	HIS	0	0.051	0.033	22.185	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.033	-0.012	19.292	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	HIS	0	-0.024	-0.043	23.594	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.066	0.046	26.554	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.021	-0.054	28.268	0.006	0.006	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.915	0.964	31.509	0.114	0.114	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.774	-0.869	29.688	-0.132	-0.132	0.000	0.000	0.000	0.000
184	A	184	HIS	0	0.022	0.001	32.056	0.010	0.010	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.044	-0.009	31.059	0.007	0.007	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.084	-0.043	30.239	0.008	0.008	0.000	0.000	0.000	0.000
187	A	187	PRO	0	-0.011	0.000	32.229	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.114	0.063	30.951	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.045	0.019	33.510	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.858	0.922	33.989	0.076	0.076	0.000	0.000	0.000	0.000
191	A	191	MET	0	0.036	0.050	28.580	0.004	0.004	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.851	-0.939	31.558	-0.084	-0.084	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.888	0.957	33.640	0.061	0.061	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.037	-0.028	29.987	0.004	0.004	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.014	-0.001	28.038	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.816	-0.858	31.893	-0.048	-0.048	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.063	-0.030	35.074	0.005	0.005	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.023	0.005	29.453	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.848	0.899	32.770	0.050	0.050	0.000	0.000	0.000	0.000
200	A	200	PRO	0	-0.057	-0.031	33.767	0.002	0.002	0.000	0.000	0.000	0.000
201	A	201	HIS	0	0.008	0.014	33.161	0.005	0.005	0.000	0.000	0.000	0.000
202	A	202	TYR	0	-0.071	-0.038	25.882	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	PRO	0	0.003	0.001	31.190	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.858	-0.911	29.355	-0.020	-0.020	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.011	0.011	28.155	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.787	0.862	23.640	0.039	0.039	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.032	0.054	24.097	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	208	ALA	0	-0.031	-0.022	23.435	0.003	0.003	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.926	0.953	25.356	0.086	0.086	0.000	0.000	0.000	0.000
210	A	210	PHE	0	0.013	0.005	22.705	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.003	-0.009	24.788	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.792	-0.866	23.323	-0.224	-0.224	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.830	-0.901	26.821	-0.106	-0.106	0.000	0.000	0.000	0.000
214	A	214	GLY	0	-0.038	-0.029	29.740	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	215	ALA	0	-0.003	0.024	26.460	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.033	0.002	28.271	0.012	0.012	0.000	0.000	0.000	0.000
217	A	217	HIS	0	-0.071	-0.053	27.723	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	218	THR	0	-0.026	-0.024	24.054	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.011	0.015	17.782	0.011	0.011	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.013	-0.042	20.134	-0.031	-0.031	0.000	0.000	0.000	0.000
221	A	221	PRO	0	0.078	0.014	16.637	-0.017	-0.017	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.009	0.007	16.948	-0.034	-0.034	0.000	0.000	0.000	0.000
223	A	223	MET	0	0.002	0.009	18.673	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.023	0.025	14.417	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.976	0.997	13.182	0.405	0.405	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.007	-0.006	14.801	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.031	0.012	16.244	0.018	0.018	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.016	-0.004	8.449	0.007	0.007	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.001	0.000	12.262	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.002	0.005	14.250	0.032	0.032	0.000	0.000	0.000	0.000
231	A	231	LEU	0	0.013	0.001	12.225	0.035	0.035	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.751	-0.853	8.190	-0.771	-0.771	0.000	0.000	0.000	0.000
233	A	233	HIS	0	-0.008	0.012	12.032	0.062	0.062	0.000	0.000	0.000	0.000
234	A	234	TRP	0	0.006	-0.015	15.638	0.044	0.044	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.041	0.008	9.264	0.038	0.038	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.873	-0.958	10.398	-0.255	-0.255	0.000	0.000	0.000	0.000
237	A	237	ALA	0	-0.040	0.007	14.404	0.035	0.035	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.887	0.945	13.583	0.001	0.001	0.000	0.000	0.000	0.000

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