FMO DATABASE

FMODB ID: R9J48

Calculation Name: 3DSC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DSC

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U1N9

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	333
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5449478.093481
FMO2-HF: Nuclear repulsion	5315672.111773
FMO2-HF: Total energy	-133805.981708
FMO2-MP2: Total energy	-134205.248215

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.
-27.972	-17.631	16.121	-9.193	-17.269	-0.051

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 : -0.004 / q_NPA : 0.021

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	PHE	0	0.004	0.009	3.659	-0.833	2.395	-0.016	-1.623	-1.589	0.005
4	A	4	ALA	0	0.033	0.028	5.764	-0.278	-0.278	0.000	0.000	0.000	0.000
5	A	5	HIS	0	-0.027	0.002	9.534	0.255	0.255	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.005	-0.014	11.745	-0.114	-0.114	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.022	0.009	15.259	0.093	0.093	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.810	-0.901	18.280	0.080	0.080	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.018	-0.003	18.132	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.077	-0.042	22.222	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.051	0.016	22.437	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.002	-0.021	26.214	0.011	0.011	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.057	-0.027	29.173	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.895	-0.934	30.933	0.029	0.029	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.001	-0.015	31.594	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.079	-0.060	34.546	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.009	0.002	37.864	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.853	0.930	37.223	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.093	0.042	35.979	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.026	-0.028	34.762	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.726	0.844	29.958	0.010	0.010	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.846	-0.935	30.955	0.059	0.059	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.818	-0.901	29.829	0.032	0.032	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.794	-0.850	28.995	-0.019	-0.019	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.022	-0.010	26.491	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.025	-0.011	24.752	0.007	0.007	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.803	-0.886	24.310	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.009	0.004	23.462	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	29	PHE	0	0.011	-0.017	17.428	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.765	0.876	19.455	0.040	0.040	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.054	-0.036	19.997	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.005	-0.002	16.924	-0.038	-0.038	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.001	0.000	14.837	-0.037	-0.037	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.805	-0.896	15.277	-0.083	-0.083	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.042	-0.021	15.062	-0.044	-0.044	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.013	-0.003	11.352	-0.106	-0.106	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.015	0.012	11.243	-0.104	-0.104	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.021	-0.007	12.933	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.855	-0.895	10.003	-1.226	-1.226	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.083	-0.051	8.761	-0.249	-0.249	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.043	-0.008	6.521	-0.355	-0.355	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.748	-0.846	2.626	-5.004	-2.423	3.120	-2.335	-3.365	-0.029
43	A	43	PHE	0	-0.003	-0.022	2.755	-1.278	-0.520	1.177	-0.389	-1.546	0.000
44	A	44	ILE	0	-0.008	-0.005	6.783	-0.521	-0.521	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.008	0.008	8.653	0.191	0.191	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.013	-0.010	11.278	-0.198	-0.198	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.045	0.018	15.063	0.034	0.034	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.013	0.002	16.637	-0.054	-0.054	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.816	-0.892	20.058	0.129	0.129	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.055	0.044	19.175	-0.022	-0.022	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.019	-0.014	21.678	-0.031	-0.031	0.000	0.000	0.000	0.000
52	A	52	HIS	0	-0.034	-0.018	25.415	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.004	-0.009	28.356	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.018	0.024	28.692	0.007	0.007	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.889	0.939	29.774	-0.100	-0.100	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.021	0.023	27.906	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.035	0.014	31.158	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.074	0.013	31.536	0.006	0.006	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.001	0.011	31.460	0.005	0.005	0.000	0.000	0.000	0.000
60	A	60	THR	0	0.029	0.032	27.762	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.009	-0.006	26.361	0.007	0.007	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.922	0.956	26.956	-0.072	-0.072	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.829	0.896	26.804	-0.035	-0.035	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.027	0.017	23.090	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.008	0.001	22.211	0.013	0.013	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.009	-0.004	22.573	0.009	0.009	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.004	0.001	21.019	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.009	-0.005	17.303	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.016	-0.026	17.792	0.028	0.028	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.045	0.039	17.006	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.014	0.014	13.282	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.865	0.945	14.222	-0.440	-0.440	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.972	-0.986	16.307	0.116	0.116	0.000	0.000	0.000	0.000
74	A	74	HIS	0	-0.083	-0.040	13.581	-0.067	-0.067	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.052	-0.029	12.455	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.013	0.014	8.670	0.176	0.176	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.031	0.003	8.424	-0.101	-0.101	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.016	0.000	9.953	0.092	0.092	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.015	0.005	7.606	-0.081	-0.081	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.011	-0.010	12.659	-0.089	-0.089	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.001	0.021	15.900	0.024	0.024	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.815	-0.902	18.534	0.310	0.310	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.005	-0.027	22.108	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.054	-0.055	23.597	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	HIS	1	0.769	0.875	26.623	-0.122	-0.122	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.712	-0.868	23.434	0.225	0.225	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.885	0.954	25.767	-0.165	-0.165	0.000	0.000	0.000	0.000
88	A	88	THR	0	0.001	0.001	27.039	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.047	-0.029	28.937	0.017	0.017	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.939	0.951	31.374	-0.124	-0.124	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.031	0.022	31.377	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.054	0.024	27.280	0.006	0.006	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.038	-0.036	23.930	-0.022	-0.022	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.027	-0.006	24.810	0.005	0.005	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.009	0.005	19.832	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	ASN	0	0.022	-0.002	21.951	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.003	0.022	23.559	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.016	-0.017	21.247	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.738	-0.839	18.702	0.510	0.510	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.909	-0.933	20.896	0.291	0.291	0.000	0.000	0.000	0.000
101	A	101	PHE	0	-0.106	-0.055	22.773	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.001	0.010	18.761	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.034	-0.018	17.529	0.030	0.030	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.028	-0.012	16.039	0.010	0.010	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.010	-0.007	13.534	-0.038	-0.038	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.032	-0.015	14.951	0.075	0.075	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.004	0.016	13.032	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.015	-0.001	16.502	-0.067	-0.067	0.000	0.000	0.000	0.000
109	A	109	MET	0	-0.106	-0.036	19.500	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.833	0.891	19.440	-0.458	-0.458	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.959	0.975	24.570	-0.188	-0.188	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.925	-0.960	25.436	0.251	0.251	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.875	0.959	22.163	-0.280	-0.280	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.014	-0.017	18.562	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.798	-0.916	17.594	0.474	0.474	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.026	-0.021	15.671	0.025	0.025	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.873	-0.917	12.408	0.732	0.732	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.033	-0.026	9.194	0.160	0.160	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.013	0.006	11.801	0.130	0.130	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.030	0.015	13.885	-0.069	-0.069	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.037	-0.007	15.495	0.007	0.007	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.908	-0.942	17.797	0.403	0.403	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.860	0.927	20.030	-0.354	-0.354	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.029	0.021	22.418	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.005	-0.007	25.579	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	126	ASN	0	-0.071	-0.050	27.124	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.008	0.010	29.086	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.942	-0.970	25.741	0.215	0.215	0.000	0.000	0.000	0.000
129	A	129	TYR	0	-0.005	-0.012	22.177	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.004	-0.005	18.082	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.023	-0.009	16.520	0.016	0.016	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.886	0.937	12.782	-0.588	-0.588	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.059	0.017	10.919	-0.068	-0.068	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.026	-0.009	7.791	0.116	0.116	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.036	-0.072	2.749	-2.399	-3.349	4.720	-0.980	-2.790	0.006
136	A	136	LYS	1	0.896	0.948	3.077	-2.378	-1.184	0.080	-0.318	-0.956	-0.001
137	A	137	ASP	-1	-0.859	-0.923	2.482	-5.728	-4.238	1.740	-1.326	-1.904	-0.019
138	A	138	LEU	0	-0.016	0.000	2.805	-0.243	-1.091	4.600	-0.816	-2.937	0.001
139	A	139	GLU	-1	-0.787	-0.868	4.309	1.125	1.196	-0.001	-0.020	-0.051	0.000
140	A	140	ILE	0	-0.036	-0.027	6.473	0.086	0.086	0.000	0.000	0.000	0.000
141	A	141	HIS	0	-0.033	-0.007	9.806	-0.319	-0.319	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.070	0.019	13.470	0.015	0.015	0.000	0.000	0.000	0.000
143	A	143	MET	0	-0.076	-0.033	16.359	-0.023	-0.023	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.947	0.990	19.589	-0.263	-0.263	0.000	0.000	0.000	0.000
145	A	145	TYR	0	-0.074	-0.044	22.008	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	146	MET	0	-0.070	-0.018	24.584	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.039	0.002	27.268	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.120	0.038	30.314	0.007	0.007	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.017	-0.006	31.897	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	TRP	0	0.004	-0.002	25.537	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	PHE	0	0.074	0.012	24.508	0.005	0.005	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.815	-0.876	29.971	0.090	0.090	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.066	-0.027	33.473	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.111	-0.051	29.840	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.914	0.936	29.806	-0.088	-0.088	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.804	-0.906	27.259	0.143	0.143	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.045	-0.013	25.431	0.013	0.013	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.042	0.018	21.162	0.022	0.022	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.890	0.948	21.445	-0.108	-0.108	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.788	0.901	23.026	-0.171	-0.171	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.035	-0.025	21.399	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	PHE	0	-0.036	-0.013	17.296	0.027	0.027	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.939	0.978	17.601	-0.293	-0.293	0.000	0.000	0.000	0.000
164	A	164	PRO	0	-0.001	0.019	13.279	0.049	0.049	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.042	-0.038	10.226	-0.045	-0.045	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.928	-0.964	9.233	0.291	0.291	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.021	-0.013	4.268	0.183	0.250	-0.001	-0.007	-0.059	0.000
168	A	168	ALA	0	0.015	0.016	7.458	0.265	0.265	0.000	0.000	0.000	0.000
169	A	169	ILE	0	0.005	0.008	5.971	-0.268	-0.268	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.026	0.001	9.937	-0.020	-0.020	0.000	0.000	0.000	0.000
171	A	171	MET	0	-0.028	-0.006	12.859	-0.106	-0.106	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.015	-0.013	14.772	-0.028	-0.028	0.000	0.000	0.000	0.000
173	A	173	HIS	1	0.788	0.906	18.557	-0.217	-0.217	0.000	0.000	0.000	0.000
174	A	174	GLN	0	0.011	-0.031	21.155	0.012	0.012	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.063	0.058	23.210	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	176	VAL	0	0.010	0.001	21.958	0.007	0.007	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.936	0.953	25.306	-0.072	-0.072	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.737	-0.875	25.716	0.040	0.040	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.088	-0.033	22.735	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.003	-0.016	26.132	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.936	-0.964	28.959	0.005	0.005	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.051	-0.016	28.225	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.771	0.858	24.464	0.043	0.043	0.000	0.000	0.000	0.000
184	A	184	GLY	0	-0.067	-0.015	31.011	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.975	-0.982	29.198	0.040	0.040	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.914	-0.966	33.003	0.031	0.031	0.000	0.000	0.000	0.000
187	A	187	TYR	0	-0.081	-0.043	30.573	0.009	0.009	0.000	0.000	0.000	0.000
188	A	188	PHE	0	0.010	0.018	28.433	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.827	-0.885	27.357	0.124	0.124	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.027	-0.001	22.750	0.005	0.005	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.019	0.003	26.686	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.006	-0.023	21.069	0.018	0.018	0.000	0.000	0.000	0.000
193	A	193	GLY	0	-0.005	0.007	22.921	0.013	0.013	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.865	-0.933	25.253	0.117	0.117	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.024	-0.004	18.523	0.026	0.026	0.000	0.000	0.000	0.000
196	A	196	PRO	0	-0.010	0.022	18.165	-0.032	-0.032	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.835	-0.885	18.375	0.101	0.101	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.011	-0.003	15.967	0.030	0.030	0.000	0.000	0.000	0.000
199	A	199	TYR	0	-0.046	-0.036	12.068	0.006	0.006	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.033	0.048	7.259	-0.114	-0.114	0.000	0.000	0.000	0.000
201	A	201	TYR	0	-0.019	-0.051	8.584	-0.274	-0.274	0.000	0.000	0.000	0.000
202	A	202	TYR	0	-0.028	-0.036	10.620	0.177	0.177	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.009	-0.004	11.723	-0.114	-0.114	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.012	-0.003	13.760	0.054	0.054	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.039	-0.005	17.325	-0.025	-0.025	0.000	0.000	0.000	0.000
206	A	206	HIS	0	-0.030	-0.005	19.763	0.019	0.019	0.000	0.000	0.000	0.000
207	A	207	ILE	0	0.015	0.017	23.443	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	208	HIS	0	0.097	0.052	23.127	-0.016	-0.016	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.820	0.914	24.661	0.016	0.016	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.910	0.969	19.447	0.270	0.270	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.011	-0.025	20.285	-0.012	-0.012	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.811	-0.838	17.204	-0.324	-0.324	0.000	0.000	0.000	0.000
213	A	213	THR	0	0.006	-0.003	18.502	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	214	SER	0	-0.047	-0.019	16.846	-0.022	-0.022	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.014	-0.037	17.268	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	SER	0	0.001	-0.032	16.756	0.019	0.019	0.000	0.000	0.000	0.000
217	A	217	GLY	0	-0.035	0.003	16.481	0.008	0.008	0.000	0.000	0.000	0.000
218	A	218	SER	0	-0.003	-0.015	12.491	-0.104	-0.104	0.000	0.000	0.000	0.000
219	A	219	PRO	0	-0.022	-0.008	11.107	0.026	0.026	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.011	-0.001	13.753	0.101	0.101	0.000	0.000	0.000	0.000
221	A	221	VAL	0	-0.005	-0.002	13.576	-0.051	-0.051	0.000	0.000	0.000	0.000
222	A	222	TYR	0	0.013	-0.027	16.180	0.063	0.063	0.000	0.000	0.000	0.000
223	A	223	PRO	0	0.021	0.003	15.892	-0.056	-0.056	0.000	0.000	0.000	0.000
224	A	224	GLY	0	-0.047	-0.010	17.948	-0.030	-0.030	0.000	0.000	0.000	0.000
225	A	225	SER	0	0.007	-0.013	20.425	0.010	0.010	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.003	0.000	18.549	-0.023	-0.023	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.696	-0.841	22.530	-0.053	-0.053	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.809	0.928	26.341	0.081	0.081	0.000	0.000	0.000	0.000
229	A	229	TRP	0	0.013	0.016	28.038	0.010	0.010	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.788	-0.913	30.110	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	PHE	0	-0.034	-0.032	33.437	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	232	GLY	0	0.000	0.003	34.706	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.874	-0.921	28.441	-0.046	-0.046	0.000	0.000	0.000	0.000
234	A	234	TYR	0	-0.022	-0.001	31.325	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.945	-0.988	30.863	-0.095	-0.095	0.000	0.000	0.000	0.000
236	A	236	VAL	0	0.022	0.008	32.577	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.783	0.875	35.833	0.047	0.047	0.000	0.000	0.000	0.000
238	A	238	TYR	0	-0.019	-0.003	38.745	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.824	-0.919	40.946	-0.039	-0.039	0.000	0.000	0.000	0.000
240	A	240	TRP	0	-0.080	-0.032	44.807	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.871	-0.947	48.114	-0.041	-0.041	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.011	0.014	50.675	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.059	-0.017	52.152	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.954	0.954	46.395	0.060	0.060	0.000	0.000	0.000	0.000
245	A	245	PHE	0	0.012	-0.008	44.924	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.913	0.978	43.567	0.045	0.045	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.784	-0.873	38.743	-0.078	-0.078	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.909	0.957	33.668	0.078	0.078	0.000	0.000	0.000	0.000
249	A	249	TYR	0	-0.015	-0.028	32.490	0.002	0.002	0.000	0.000	0.000	0.000
250	A	250	GLY	0	-0.008	0.006	31.517	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.017	-0.007	25.833	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	252	ASN	0	-0.024	-0.020	24.183	0.030	0.030	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.766	0.871	23.320	0.046	0.046	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.037	0.017	19.919	-0.019	-0.019	0.000	0.000	0.000	0.000
255	A	255	PHE	0	-0.029	0.002	12.956	0.049	0.049	0.000	0.000	0.000	0.000
256	A	256	TYR	0	-0.021	-0.038	12.656	-0.033	-0.033	0.000	0.000	0.000	0.000
257	A	257	ILE	0	0.000	0.019	9.306	0.105	0.105	0.000	0.000	0.000	0.000
258	A	258	VAL	0	-0.035	-0.020	6.924	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.812	-0.909	4.787	-3.425	-3.260	-0.001	-0.035	-0.129	0.000
260	A	260	ASP	-1	-0.876	-0.932	2.565	-9.197	-7.027	0.702	-1.279	-1.593	-0.014
261	A	261	PHE	0	-0.024	-0.028	4.195	1.059	1.474	0.001	-0.065	-0.350	0.000
262	A	262	LYS	1	0.952	0.982	6.986	1.624	1.624	0.000	0.000	0.000	0.000
263	A	263	PRO	0	-0.038	-0.011	9.422	-0.188	-0.188	0.000	0.000	0.000	0.000
264	A	264	ARG	1	0.824	0.885	10.235	1.291	1.291	0.000	0.000	0.000	0.000
265	A	265	PHE	0	-0.046	-0.020	13.668	0.028	0.028	0.000	0.000	0.000	0.000
266	A	266	VAL	0	-0.002	0.003	14.800	-0.031	-0.031	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.915	-0.951	17.541	-0.178	-0.178	0.000	0.000	0.000	0.000
268	A	268	ILE	0	0.016	-0.011	19.771	-0.011	-0.011	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.917	0.947	22.453	0.179	0.179	0.000	0.000	0.000	0.000
270	A	270	VAL	0	0.032	0.036	25.336	0.008	0.008	0.000	0.000	0.000	0.000
271	A	271	ARG	1	0.683	0.791	28.009	0.020	0.020	0.000	0.000	0.000	0.000
272	A	272	PRO	0	-0.003	0.013	31.558	0.003	0.003	0.000	0.000	0.000	0.000
273	A	273	PHE	0	-0.009	-0.007	33.140	0.007	0.007	0.000	0.000	0.000	0.000
274	A	274	ILE	0	0.023	0.011	34.806	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	275	ASP	-1	-0.777	-0.866	37.858	-0.020	-0.020	0.000	0.000	0.000	0.000
276	A	276	VAL	0	0.032	0.009	39.700	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.915	0.967	43.266	0.025	0.025	0.000	0.000	0.000	0.000
278	A	278	ILE	0	0.000	-0.009	45.463	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.937	0.965	49.203	0.024	0.024	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.012	0.011	51.908	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	SER	0	-0.108	-0.093	55.581	0.002	0.002	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.861	-0.942	57.589	-0.014	-0.014	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.782	-0.891	58.162	-0.018	-0.018	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.870	-0.899	55.742	-0.024	-0.024	0.000	0.000	0.000	0.000
285	A	285	ILE	0	-0.019	-0.004	52.699	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	286	ARG	1	0.937	0.950	53.540	0.016	0.016	0.000	0.000	0.000	0.000
287	A	287	LYS	1	0.868	0.939	54.744	0.031	0.031	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.009	0.005	50.410	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	289	ILE	0	0.076	0.027	49.451	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.970	0.992	50.567	0.028	0.028	0.000	0.000	0.000	0.000
291	A	291	ARG	1	0.860	0.925	49.972	0.042	0.042	0.000	0.000	0.000	0.000
292	A	292	LEU	0	0.020	0.013	44.445	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	293	ILE	0	0.025	0.009	45.958	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	294	PRO	0	-0.050	-0.023	46.153	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.031	-0.004	42.709	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	296	ILE	0	-0.001	0.012	41.320	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	297	PRO	0	0.034	0.036	37.786	0.003	0.003	0.000	0.000	0.000	0.000
298	A	298	LYS	1	0.989	0.969	40.295	0.045	0.045	0.000	0.000	0.000	0.000
299	A	299	ASN	0	0.010	-0.001	34.616	0.004	0.004	0.000	0.000	0.000	0.000
300	A	300	ALA	0	0.049	0.045	36.732	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	TYR	0	-0.002	0.006	35.659	0.007	0.007	0.000	0.000	0.000	0.000
302	A	302	VAL	0	0.015	0.006	37.993	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	303	ARG	1	0.816	0.897	39.685	0.019	0.019	0.000	0.000	0.000	0.000
304	A	304	LEU	0	-0.016	-0.007	42.084	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	305	ASN	0	-0.046	-0.037	42.315	0.007	0.007	0.000	0.000	0.000	0.000
306	A	306	ILE	0	0.032	0.010	46.543	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	307	GLY	0	-0.004	0.000	50.307	0.002	0.002	0.000	0.000	0.000	0.000
308	A	308	TRP	0	0.037	0.018	52.522	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	309	ARG	1	0.950	0.963	55.981	0.015	0.015	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.958	0.972	59.510	0.009	0.009	0.000	0.000	0.000	0.000
311	A	311	PRO	0	-0.038	-0.008	57.986	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	312	PHE	0	0.048	0.020	55.772	0.000	0.000	0.000	0.000	0.000	0.000
313	A	313	ASP	-1	-0.807	-0.892	57.426	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.036	-0.016	51.970	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	315	THR	0	-0.015	-0.033	53.684	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	GLU	-1	-0.864	-0.930	54.658	-0.017	-0.017	0.000	0.000	0.000	0.000
317	A	317	ILE	0	-0.027	-0.032	50.393	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	318	LYS	1	0.854	0.910	49.780	0.005	0.005	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.924	-0.945	50.026	-0.011	-0.011	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.074	-0.021	51.801	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	321	LEU	0	-0.051	-0.019	46.051	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	322	ASN	0	-0.002	0.002	46.538	0.004	0.004	0.000	0.000	0.000	0.000
323	A	323	VAL	0	-0.028	-0.012	41.860	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	324	GLU	-1	-0.799	-0.879	38.247	-0.013	-0.013	0.000	0.000	0.000	0.000
325	A	325	TYR	0	-0.008	0.002	39.508	0.005	0.005	0.000	0.000	0.000	0.000
326	A	326	LEU	0	0.032	0.017	41.475	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	327	LYS	1	0.855	0.924	42.455	0.003	0.003	0.000	0.000	0.000	0.000
328	A	328	ILE	0	0.032	0.005	44.305	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	329	ASP	-1	-0.822	-0.864	43.890	0.000	0.000	0.000	0.000	0.000	0.000
330	A	330	THR	0	-0.017	-0.009	47.353	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	331	TRP	0	0.005	-0.011	45.035	0.002	0.002	0.000	0.000	0.000	0.000
332	A	332	ARG	1	0.957	0.983	52.564	0.001	0.001	0.000	0.000	0.000	0.000
333	A	333	ILE	0	0.009	0.013	54.217	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:1:MET)