FMO DATABASE

FMODB ID: 5JZYZ

Calculation Name: 2CMU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CMU

Chain ID: A

ChEMBL ID:

UniProt ID: O24890

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	334
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5603997.162104
FMO2-HF: Nuclear repulsion	5469671.464822
FMO2-HF: Total energy	-134325.697282
FMO2-MP2: Total energy	-134713.623508

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.
-34.854	-41.239	38.882	-15.703	-16.793	-0.012

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 : 0.017 / q_NPA : 0.027

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	LEU	0	0.000	0.001	3.896	-0.789	0.794	-0.017	-0.754	-0.813	0.001
4	A	4	LYS	1	0.840	0.906	2.303	-13.713	-19.033	13.572	-4.102	-4.149	0.031
5	A	5	ARG	1	0.701	0.806	6.056	-0.044	-0.044	0.000	0.000	0.000	0.000
6	A	6	MET	0	0.040	0.028	9.440	0.247	0.247	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.010	0.017	11.514	-0.136	-0.136	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.042	0.024	14.373	0.037	0.037	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.763	-0.851	17.755	0.284	0.284	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.006	0.003	20.593	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.804	-0.857	16.774	0.184	0.184	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.871	0.922	20.595	-0.208	-0.208	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.006	0.006	20.196	0.040	0.040	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.090	-0.026	19.999	-0.056	-0.056	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.040	-0.039	22.270	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.017	0.005	22.493	0.035	0.035	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.007	-0.004	19.504	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	18	MET	0	0.013	0.003	23.355	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.012	0.006	25.624	0.014	0.014	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.012	0.010	27.451	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.008	0.018	31.163	0.005	0.005	0.000	0.000	0.000	0.000
22	A	22	HIS	0	-0.003	-0.015	29.789	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.857	-0.943	34.970	0.123	0.123	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.085	-0.033	33.533	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.018	0.002	32.147	0.010	0.010	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.841	-0.923	33.190	0.128	0.128	0.000	0.000	0.000	0.000
27	A	27	TRP	0	-0.036	-0.021	31.533	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.043	-0.022	36.365	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	29	TYR	0	-0.026	-0.007	39.121	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.023	-0.005	39.998	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.040	0.039	36.984	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.921	0.946	39.781	-0.085	-0.085	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.764	-0.843	41.200	0.100	0.100	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.019	0.008	36.305	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.821	0.891	37.044	-0.128	-0.128	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.900	-0.943	38.127	0.111	0.111	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.000	0.011	37.363	0.004	0.004	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.062	0.008	30.130	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.003	0.010	34.763	0.008	0.008	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.053	-0.018	37.072	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.048	0.022	31.925	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.010	-0.007	31.377	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.047	-0.036	33.414	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.061	-0.034	34.941	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.010	-0.005	28.729	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.025	0.015	31.103	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.853	0.938	32.584	-0.110	-0.110	0.000	0.000	0.000	0.000
48	A	48	HIS	1	0.794	0.892	30.452	-0.133	-0.133	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.017	0.016	26.397	0.006	0.006	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.969	1.001	25.999	-0.255	-0.255	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.017	0.018	26.929	0.018	0.018	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.010	0.018	22.553	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.009	-0.004	25.938	0.012	0.012	0.000	0.000	0.000	0.000
54	A	54	CYS	0	-0.032	-0.005	24.559	0.009	0.009	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.012	-0.004	27.292	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	56	HIS	0	0.100	0.040	30.363	0.007	0.007	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.030	-0.052	30.049	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.034	-0.011	32.637	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.774	-0.886	34.422	0.148	0.148	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.019	-0.021	36.293	0.006	0.006	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.005	-0.008	39.095	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.043	0.019	36.318	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.018	-0.006	33.851	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.799	-0.906	36.516	0.129	0.129	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.051	-0.008	38.450	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.021	0.004	32.638	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.746	0.877	35.975	-0.125	-0.125	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.040	-0.029	37.304	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.011	0.016	35.738	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	70	PRO	0	-0.009	-0.014	35.560	0.009	0.009	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.007	0.000	32.424	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.006	-0.004	30.994	0.012	0.012	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.952	-0.964	27.190	0.283	0.283	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.007	-0.010	29.258	0.010	0.010	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.010	0.013	25.646	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.818	0.920	27.730	-0.199	-0.199	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.017	0.003	23.373	0.013	0.013	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.869	-0.920	26.787	0.231	0.231	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.015	-0.010	25.145	0.017	0.017	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.046	-0.037	25.679	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.747	-0.874	26.896	0.167	0.167	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.010	-0.015	27.018	0.014	0.014	0.000	0.000	0.000	0.000
83	A	83	TRP	0	-0.023	-0.017	24.807	0.011	0.011	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.027	0.004	22.238	0.020	0.020	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.769	0.909	19.861	-0.285	-0.285	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.812	-0.938	19.199	0.322	0.322	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.012	0.013	17.884	0.022	0.022	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.008	0.024	17.199	0.048	0.048	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.039	-0.025	13.101	0.033	0.033	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.017	0.017	10.986	-0.076	-0.076	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.011	-0.009	11.088	0.266	0.266	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.039	-0.022	5.344	-0.141	-0.051	-0.001	-0.012	-0.076	0.000
93	A	93	GLU	-1	-0.814	-0.888	8.397	0.215	0.215	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.030	-0.032	1.885	-14.596	-16.808	12.302	-5.329	-4.762	-0.047
95	A	95	HIS	0	0.029	0.014	4.021	-0.435	-0.276	-0.001	-0.022	-0.136	0.000
96	A	96	GLY	0	0.001	0.004	5.612	0.322	0.322	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.041	-0.010	6.732	0.196	0.196	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.005	0.007	7.642	0.254	0.254	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.806	-0.903	4.896	9.878	10.361	0.004	-0.118	-0.369	0.000
100	A	100	CYS	0	-0.031	-0.003	9.370	-0.171	-0.171	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.025	-0.024	5.761	0.422	0.422	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.819	-0.913	9.121	0.504	0.504	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.004	-0.016	8.011	0.008	0.008	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.044	0.037	11.430	-0.034	-0.034	0.000	0.000	0.000	0.000
105	A	105	PHE	0	0.019	-0.005	14.322	-0.021	-0.021	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.021	-0.038	17.719	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.047	0.033	20.448	-0.025	-0.025	0.000	0.000	0.000	0.000
108	A	108	TRP	0	-0.016	-0.034	21.919	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.031	0.019	21.915	-0.020	-0.020	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.104	-0.056	22.105	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.768	0.892	24.808	-0.154	-0.154	0.000	0.000	0.000	0.000
112	A	112	TYR	0	-0.021	-0.019	26.551	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	113	PRO	0	-0.032	-0.017	26.050	0.012	0.012	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.062	0.019	22.095	0.008	0.008	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.031	-0.012	22.347	0.024	0.024	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.053	-0.020	22.983	0.019	0.019	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.697	-0.865	21.848	0.298	0.298	0.000	0.000	0.000	0.000
118	A	118	ASN	0	0.007	0.008	16.604	0.049	0.049	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.085	-0.041	17.429	0.051	0.051	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.020	0.020	19.545	0.020	0.020	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.004	-0.026	14.929	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	122	PHE	0	0.034	0.011	15.571	0.023	0.023	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.925	0.963	17.241	-0.312	-0.312	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.059	0.029	19.376	-0.019	-0.019	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.797	0.901	15.069	-0.888	-0.888	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.093	-0.044	18.380	-0.032	-0.032	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.018	-0.014	20.657	-0.036	-0.036	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.002	0.013	21.359	-0.032	-0.032	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.013	0.005	22.064	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.029	0.035	16.035	0.009	0.009	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.860	0.918	17.588	-0.363	-0.363	0.000	0.000	0.000	0.000
132	A	132	HIS	0	0.060	0.018	12.900	-0.076	-0.076	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.002	0.008	9.261	-0.128	-0.128	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.004	0.010	10.602	0.160	0.160	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.811	0.890	2.316	-16.363	-21.644	11.884	-3.231	-3.373	0.026
136	A	136	THR	0	0.023	0.011	8.090	-0.059	-0.059	0.000	0.000	0.000	0.000
137	A	137	MET	0	-0.059	-0.015	3.375	-0.005	0.228	0.006	-0.033	-0.204	0.000
138	A	138	PRO	0	-0.036	-0.006	6.979	-0.055	-0.055	0.000	0.000	0.000	0.000
139	A	139	TYR	0	-0.026	-0.032	6.439	-0.102	-0.102	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.009	0.016	11.469	0.084	0.084	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.029	-0.018	11.615	-0.033	-0.033	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.749	-0.816	14.704	0.295	0.295	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.067	0.023	16.214	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.020	0.022	17.138	-0.018	-0.018	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.089	-0.055	17.564	-0.044	-0.044	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.053	-0.024	13.652	-0.029	-0.029	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.757	-0.862	17.902	0.230	0.230	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.019	-0.012	14.461	-0.047	-0.047	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.804	-0.895	16.952	0.028	0.028	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.008	0.016	15.114	-0.022	-0.022	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.031	-0.031	15.115	-0.052	-0.052	0.000	0.000	0.000	0.000
152	A	152	GLY	0	-0.041	-0.022	13.013	-0.089	-0.089	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.013	0.011	14.058	-0.022	-0.022	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.000	-0.005	13.362	0.043	0.043	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.040	-0.014	16.814	-0.038	-0.038	0.000	0.000	0.000	0.000
156	A	156	THR	0	0.010	-0.017	17.456	0.034	0.034	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.021	-0.023	20.339	-0.021	-0.021	0.000	0.000	0.000	0.000
158	A	158	THR	0	0.011	-0.005	21.382	0.013	0.013	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.003	0.005	23.038	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.014	0.027	21.338	0.013	0.013	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.030	-0.002	16.014	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.091	-0.031	18.842	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.789	-0.856	21.341	0.111	0.111	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.895	0.931	21.530	-0.045	-0.045	0.000	0.000	0.000	0.000
165	A	165	ASN	0	-0.040	-0.019	22.370	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.752	0.845	17.804	-0.173	-0.173	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.021	-0.029	14.099	0.019	0.019	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.009	0.007	16.973	-0.027	-0.027	0.000	0.000	0.000	0.000
169	A	169	HIS	0	0.000	0.000	13.370	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.035	-0.003	12.652	-0.029	-0.029	0.000	0.000	0.000	0.000
171	A	171	ASN	0	0.045	0.019	17.158	0.009	0.009	0.000	0.000	0.000	0.000
172	A	172	GLN	0	0.094	0.031	17.474	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	ASN	0	-0.017	-0.009	16.760	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.036	0.025	14.367	-0.020	-0.020	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.021	0.004	12.765	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.802	-0.890	12.794	-0.030	-0.030	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.052	-0.040	10.103	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	178	MET	0	-0.025	0.001	8.348	0.010	0.010	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.061	0.031	8.065	0.211	0.211	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.854	0.920	10.000	0.279	0.279	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.810	0.912	2.834	0.797	1.293	0.229	-0.138	-0.587	0.001
182	A	182	GLU	-1	-0.812	-0.918	2.617	-2.718	0.666	0.904	-1.964	-2.324	-0.024
183	A	183	LEU	0	0.028	0.013	5.563	0.910	0.910	0.000	0.000	0.000	0.000
184	A	184	GLY	0	-0.024	0.002	7.646	-0.162	-0.162	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.064	-0.012	8.147	-0.215	-0.215	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.841	0.893	11.881	0.212	0.212	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.070	-0.044	13.814	-0.022	-0.022	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.005	0.011	15.038	0.036	0.036	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.066	-0.017	18.029	-0.025	-0.025	0.000	0.000	0.000	0.000
190	A	190	TRP	0	-0.016	-0.020	17.248	0.032	0.032	0.000	0.000	0.000	0.000
191	A	191	TYR	0	-0.035	-0.034	22.706	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.009	-0.034	25.255	0.007	0.007	0.000	0.000	0.000	0.000
193	A	193	TYR	0	-0.036	-0.015	27.565	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.014	-0.004	29.698	0.004	0.004	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.045	-0.043	30.186	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.022	0.004	31.613	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.849	0.905	33.258	-0.058	-0.058	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.041	0.015	35.414	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.824	-0.889	28.664	0.146	0.146	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.889	-0.920	29.585	0.127	0.127	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.002	-0.027	24.515	0.009	0.009	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.826	-0.911	24.336	0.151	0.151	0.000	0.000	0.000	0.000
203	A	203	SER	0	0.003	-0.008	25.195	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	204	HIS	1	0.884	0.955	21.448	-0.233	-0.233	0.000	0.000	0.000	0.000
205	A	205	THR	0	0.084	0.045	21.090	-0.021	-0.021	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.791	-0.878	22.731	0.204	0.204	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.022	-0.011	24.573	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.052	-0.037	27.066	-0.017	-0.017	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.004	-0.009	26.146	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.758	0.891	22.991	-0.182	-0.182	0.000	0.000	0.000	0.000
211	A	211	PHE	0	-0.006	-0.007	19.276	-0.030	-0.030	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.019	-0.001	24.104	0.015	0.015	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.770	-0.868	24.273	0.045	0.045	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.865	0.928	20.768	0.042	0.042	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.867	-0.944	22.967	-0.037	-0.037	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.087	-0.067	26.053	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.001	-0.002	24.712	0.011	0.011	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.002	0.007	27.628	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	219	TYR	0	-0.004	-0.024	28.872	0.007	0.007	0.000	0.000	0.000	0.000
220	A	220	SER	0	0.015	0.010	31.076	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	ALA	0	-0.029	-0.018	33.460	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	222	CYS	0	-0.021	-0.015	36.795	0.002	0.002	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.802	-0.886	40.129	0.027	0.027	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.859	-0.931	43.527	0.035	0.035	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.914	0.948	44.501	-0.018	-0.018	0.000	0.000	0.000	0.000
226	A	226	ASN	0	-0.061	-0.031	46.008	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.758	-0.852	41.120	0.056	0.056	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.786	-0.885	39.620	0.058	0.058	0.000	0.000	0.000	0.000
229	A	229	HIS	0	0.006	0.007	36.021	0.004	0.004	0.000	0.000	0.000	0.000
230	A	230	TYR	0	-0.015	0.015	38.041	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	231	THR	0	0.022	-0.011	39.157	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.004	0.004	34.554	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.051	0.010	33.348	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.834	0.914	35.091	-0.031	-0.031	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.897	0.958	34.481	-0.025	-0.025	0.000	0.000	0.000	0.000
236	A	236	MET	0	0.018	0.034	29.691	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	237	GLN	0	-0.008	0.008	31.386	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.853	-0.918	33.608	0.005	0.005	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.776	-0.885	29.040	0.025	0.025	0.000	0.000	0.000	0.000
240	A	240	LEU	0	0.032	0.029	27.438	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.821	0.902	29.317	-0.013	-0.013	0.000	0.000	0.000	0.000
242	A	242	THR	0	-0.101	-0.052	29.249	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	243	PHE	0	0.016	0.010	25.035	-0.013	-0.013	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.813	0.900	25.074	0.034	0.034	0.000	0.000	0.000	0.000
245	A	245	LYS	1	0.926	0.993	22.847	0.034	0.034	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.061	0.020	16.791	-0.021	-0.021	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.856	-0.893	21.294	-0.107	-0.107	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.844	0.907	22.465	0.167	0.167	0.000	0.000	0.000	0.000
249	A	249	THR	0	-0.008	-0.014	26.433	0.013	0.013	0.000	0.000	0.000	0.000
250	A	250	PRO	0	0.003	-0.005	27.280	0.002	0.002	0.000	0.000	0.000	0.000
251	A	251	TYR	0	0.042	0.024	21.701	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.887	0.953	28.607	-0.024	-0.024	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.013	-0.011	29.623	0.008	0.008	0.000	0.000	0.000	0.000
254	A	254	ILE	0	0.018	0.009	31.903	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	255	PRO	0	-0.009	0.008	33.247	0.007	0.007	0.000	0.000	0.000	0.000
256	A	256	LEU	0	0.002	-0.009	33.025	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.861	-0.949	36.125	0.048	0.048	0.000	0.000	0.000	0.000
258	A	258	ILE	0	0.022	0.010	35.669	0.004	0.004	0.000	0.000	0.000	0.000
259	A	259	PRO	0	-0.040	0.001	37.818	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	260	LYS	1	0.882	0.942	40.869	-0.047	-0.047	0.000	0.000	0.000	0.000
261	A	261	ALA	0	-0.048	-0.029	41.978	0.003	0.003	0.000	0.000	0.000	0.000
262	A	262	ILE	0	0.048	0.030	39.772	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	263	PHE	0	-0.052	-0.035	41.553	0.001	0.001	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.752	-0.865	40.481	0.084	0.084	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.897	-0.952	43.199	0.079	0.079	0.000	0.000	0.000	0.000
266	A	266	ASN	0	-0.107	-0.047	43.406	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	GLN	0	-0.071	-0.048	45.279	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	GLN	0	-0.002	0.005	40.098	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	269	ARG	1	0.777	0.866	39.345	-0.061	-0.061	0.000	0.000	0.000	0.000
270	A	270	LEU	0	0.003	0.006	37.128	0.004	0.004	0.000	0.000	0.000	0.000
271	A	271	PRO	0	-0.043	-0.004	32.496	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.007	0.017	33.466	0.008	0.008	0.000	0.000	0.000	0.000
273	A	273	THR	0	0.002	-0.011	30.690	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	274	TYR	0	-0.016	-0.014	33.323	0.006	0.006	0.000	0.000	0.000	0.000
275	A	275	VAL	0	-0.001	-0.005	27.972	0.003	0.003	0.000	0.000	0.000	0.000
276	A	276	ASN	0	-0.004	-0.005	26.497	0.014	0.014	0.000	0.000	0.000	0.000
277	A	277	PHE	0	0.006	-0.005	26.563	0.004	0.004	0.000	0.000	0.000	0.000
278	A	278	LEU	0	-0.007	-0.018	25.343	0.018	0.018	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.052	-0.005	24.040	-0.017	-0.017	0.000	0.000	0.000	0.000
280	A	280	CYS	0	-0.018	-0.016	25.109	0.024	0.024	0.000	0.000	0.000	0.000
281	A	281	ASN	0	-0.003	-0.013	24.942	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	282	ASP	-1	-0.834	-0.897	26.991	0.113	0.113	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.006	0.002	30.074	-0.013	-0.013	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.041	-0.019	29.202	0.013	0.013	0.000	0.000	0.000	0.000
285	A	285	ILE	0	0.011	0.001	30.686	-0.010	-0.010	0.000	0.000	0.000	0.000
286	A	286	VAL	0	-0.008	-0.019	31.508	0.009	0.009	0.000	0.000	0.000	0.000
287	A	287	PRO	0	0.019	0.010	32.185	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	288	THR	0	-0.028	-0.012	34.959	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	289	TYR	0	0.025	-0.033	33.998	0.008	0.008	0.000	0.000	0.000	0.000
290	A	290	ASN	0	-0.020	0.017	40.538	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	291	ASP	-1	-0.785	-0.890	42.637	0.057	0.057	0.000	0.000	0.000	0.000
292	A	292	PRO	0	-0.026	-0.027	44.608	0.000	0.000	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.807	0.912	41.128	-0.059	-0.059	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.721	-0.843	40.814	0.079	0.079	0.000	0.000	0.000	0.000
295	A	295	ALA	0	0.013	-0.005	41.376	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	LEU	0	0.019	0.016	42.387	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	297	ILE	0	0.007	0.020	36.876	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	298	LEU	0	0.015	-0.004	37.960	0.001	0.001	0.000	0.000	0.000	0.000
299	A	299	GLU	-1	-0.810	-0.894	38.483	0.052	0.052	0.000	0.000	0.000	0.000
300	A	300	THR	0	-0.059	-0.033	37.435	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	301	LEU	0	0.013	-0.003	32.675	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.866	0.918	35.085	-0.060	-0.060	0.000	0.000	0.000	0.000
303	A	303	GLN	0	-0.100	-0.041	37.330	-0.007	-0.007	0.000	0.000	0.000	0.000
304	A	304	HIS	0	-0.094	-0.052	32.946	-0.011	-0.011	0.000	0.000	0.000	0.000
305	A	305	THR	0	-0.006	-0.011	30.271	0.002	0.002	0.000	0.000	0.000	0.000
306	A	306	PRO	0	-0.029	0.004	31.092	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	307	LEU	0	-0.028	0.000	28.070	0.001	0.001	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.843	-0.932	32.761	0.089	0.089	0.000	0.000	0.000	0.000
309	A	309	VAL	0	-0.020	-0.009	34.237	0.008	0.008	0.000	0.000	0.000	0.000
310	A	310	ILE	0	-0.043	-0.005	35.069	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	311	GLY	0	-0.008	0.005	35.751	0.006	0.006	0.000	0.000	0.000	0.000
312	A	312	VAL	0	-0.009	-0.014	34.369	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	313	ASP	-1	-0.818	-0.895	36.853	0.098	0.098	0.000	0.000	0.000	0.000
314	A	314	CYS	0	-0.052	-0.020	34.571	0.010	0.010	0.000	0.000	0.000	0.000
315	A	315	ASN	0	-0.044	-0.057	36.581	0.002	0.002	0.000	0.000	0.000	0.000
316	A	316	THR	0	-0.044	-0.036	37.357	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	317	LEU	0	-0.025	-0.009	31.570	0.001	0.001	0.000	0.000	0.000	0.000
318	A	318	ILE	0	0.017	0.017	33.984	0.003	0.003	0.000	0.000	0.000	0.000
319	A	319	LYS	1	0.884	0.928	35.205	-0.097	-0.097	0.000	0.000	0.000	0.000
320	A	320	GLN	0	-0.041	-0.019	32.841	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	321	HIS	1	0.835	0.920	31.832	-0.108	-0.108	0.000	0.000	0.000	0.000
322	A	322	GLY	0	0.093	0.054	29.739	0.007	0.007	0.000	0.000	0.000	0.000
323	A	323	SER	0	-0.022	-0.035	29.572	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	324	LEU	0	0.073	0.020	29.300	0.014	0.014	0.000	0.000	0.000	0.000
325	A	325	HIS	1	0.762	0.868	22.096	-0.235	-0.235	0.000	0.000	0.000	0.000
326	A	326	CYS	0	0.006	0.006	24.601	0.022	0.022	0.000	0.000	0.000	0.000
327	A	327	VAL	0	-0.006	0.006	24.997	0.018	0.018	0.000	0.000	0.000	0.000
328	A	328	THR	0	-0.072	-0.025	24.585	0.007	0.007	0.000	0.000	0.000	0.000
329	A	329	MET	0	0.010	0.011	16.698	0.001	0.001	0.000	0.000	0.000	0.000
330	A	330	GLN	0	0.008	0.024	18.075	-0.020	-0.020	0.000	0.000	0.000	0.000
331	A	331	LEU	0	0.005	0.010	17.270	0.076	0.076	0.000	0.000	0.000	0.000
332	A	332	TYR	0	0.016	-0.037	15.749	-0.046	-0.046	0.000	0.000	0.000	0.000
333	A	333	GLU	-1	-0.879	-0.946	16.841	0.322	0.322	0.000	0.000	0.000	0.000
334	A	334	GLY	0	-0.012	0.012	14.464	-0.017	-0.017	0.000	0.000	0.000	0.000

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