FMO DATABASE

FMODB ID: 1N25Z

Calculation Name: 2CMG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CMG

Chain ID: A

ChEMBL ID:

UniProt ID: O25503

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	262
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3826323.111301
FMO2-HF: Nuclear repulsion	3719683.544356
FMO2-HF: Total energy	-106639.566945
FMO2-MP2: Total energy	-106951.847819

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.
-7.803	-2.252	5.257	-3.983	-6.826	-0.011

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 : 0.011 / q_NPA : 0.014

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	ILE	0	-0.010	0.012	3.803	-0.910	2.087	-0.033	-1.636	-1.328	0.007
4	A	4	THR	0	-0.025	-0.042	6.885	-0.091	-0.091	0.000	0.000	0.000	0.000
5	A	5	GLN	0	0.034	0.000	10.052	0.105	0.105	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.849	-0.909	13.722	-0.216	-0.216	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.063	-0.023	16.703	0.004	0.004	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.035	0.002	19.718	0.038	0.038	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.073	0.045	19.547	-0.025	-0.025	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.038	-0.030	19.898	0.014	0.014	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.007	0.007	18.238	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.837	0.915	13.617	0.278	0.278	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.879	0.942	13.654	0.678	0.678	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.774	-0.868	8.214	-1.073	-1.073	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.001	0.006	8.672	0.120	0.120	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.008	-0.004	3.631	-0.738	-0.493	0.002	-0.074	-0.173	0.000
17	A	17	ILE	0	-0.061	-0.026	2.330	0.964	1.719	1.904	-0.781	-1.879	-0.003
18	A	18	GLU	-1	-0.820	-0.904	3.047	-6.858	-5.287	0.157	-0.923	-0.806	-0.008
19	A	19	ALA	0	0.019	0.001	2.362	-2.700	-1.857	3.190	-1.692	-2.341	-0.007
20	A	20	LYS	1	0.780	0.878	3.260	-0.423	-1.283	0.037	1.123	-0.299	0.000
21	A	21	LEU	0	-0.070	-0.048	5.964	-0.083	-0.083	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.017	0.005	9.055	0.021	0.021	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.803	-0.869	11.346	0.933	0.933	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.007	0.017	13.250	0.022	0.022	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.848	0.882	12.113	-0.650	-0.650	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.059	-0.043	18.843	0.011	0.011	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.910	-0.962	21.982	0.187	0.187	0.000	0.000	0.000	0.000
28	A	28	HIS	0	-0.033	-0.013	24.110	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.038	-0.009	20.652	-0.040	-0.040	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.029	-0.011	13.680	0.041	0.041	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.002	-0.003	15.217	-0.061	-0.061	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.781	-0.868	9.351	0.933	0.933	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.014	-0.004	11.068	-0.181	-0.181	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.053	0.026	5.176	0.177	0.177	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.962	0.991	6.547	0.933	0.933	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.010	-0.012	6.777	-0.578	-0.578	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.838	0.899	9.005	1.974	1.974	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.902	-0.934	10.847	-1.434	-1.434	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.014	-0.031	12.471	0.227	0.227	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.035	0.044	13.048	0.145	0.145	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.901	-0.962	10.860	-0.572	-0.572	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.029	-0.010	10.187	0.047	0.047	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.008	0.000	11.326	0.046	0.046	0.000	0.000	0.000	0.000
44	A	44	MET	0	-0.018	-0.010	9.609	-0.109	-0.109	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.029	0.021	13.059	0.107	0.107	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.034	-0.001	16.379	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.865	0.920	9.655	0.180	0.180	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.013	0.010	15.475	-0.087	-0.087	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.034	-0.023	11.603	0.007	0.007	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.021	0.007	15.076	0.021	0.021	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.013	-0.003	13.857	-0.067	-0.067	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.892	0.954	15.327	0.437	0.437	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.017	-0.010	16.466	0.087	0.087	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.002	-0.026	17.528	0.028	0.028	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.005	0.028	19.263	0.029	0.029	0.000	0.000	0.000	0.000
56	A	56	HIS	0	0.005	0.014	22.280	0.029	0.029	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.029	-0.010	22.911	0.018	0.018	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.760	-0.841	23.928	-0.228	-0.228	0.000	0.000	0.000	0.000
59	A	59	SER	0	0.026	0.005	26.055	0.023	0.023	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.756	-0.884	28.017	-0.203	-0.203	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.060	-0.028	29.677	0.014	0.014	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.018	-0.005	28.077	0.014	0.014	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.028	0.015	31.730	0.013	0.013	0.000	0.000	0.000	0.000
64	A	64	HIS	0	-0.001	0.008	33.223	0.018	0.018	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.041	0.032	34.924	0.009	0.009	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.032	-0.016	36.590	0.007	0.007	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.016	0.010	37.842	0.007	0.007	0.000	0.000	0.000	0.000
68	A	68	CYS	0	-0.033	-0.012	39.505	0.006	0.006	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.033	0.009	40.898	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.836	0.916	43.108	0.071	0.071	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.904	0.933	45.058	0.066	0.066	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.850	-0.919	46.498	-0.068	-0.068	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.025	0.024	40.169	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.762	0.895	43.385	0.061	0.061	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.791	-0.875	42.339	-0.042	-0.042	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.008	0.008	36.342	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.016	0.018	36.510	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.028	-0.005	30.516	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.003	-0.001	31.986	0.009	0.009	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.794	-0.881	28.933	-0.045	-0.045	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.036	0.011	25.515	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.001	-0.012	22.692	0.010	0.010	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.848	-0.926	24.424	-0.189	-0.189	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.045	0.023	25.104	0.008	0.008	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.799	-0.877	23.858	-0.197	-0.197	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.026	-0.011	26.903	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.023	0.004	29.488	0.006	0.006	0.000	0.000	0.000	0.000
88	A	88	HIS	0	0.034	0.010	29.188	0.011	0.011	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.017	-0.017	28.712	0.015	0.015	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.022	0.011	32.414	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.008	-0.003	33.534	0.008	0.008	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.786	0.914	32.042	0.164	0.164	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.013	-0.030	37.095	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.880	-0.920	40.308	-0.060	-0.060	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.029	-0.058	39.093	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	HIS	0	-0.028	-0.003	40.234	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.030	-0.014	34.287	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.682	-0.810	37.086	-0.032	-0.032	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.054	-0.040	27.536	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.027	0.008	33.046	0.008	0.008	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.051	-0.041	26.740	0.008	0.008	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.057	0.035	29.913	0.005	0.005	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.831	-0.874	23.887	0.099	0.099	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.732	-0.886	25.696	0.032	0.032	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.881	0.940	21.688	-0.203	-0.203	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.033	-0.012	20.040	0.010	0.010	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.022	0.021	21.316	-0.024	-0.024	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.791	-0.907	23.207	-0.025	-0.025	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.037	-0.019	18.205	0.016	0.016	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.074	-0.042	17.656	-0.017	-0.017	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.006	0.005	20.059	-0.032	-0.032	0.000	0.000	0.000	0.000
112	A	112	SER	0	0.026	0.002	17.577	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.069	-0.037	14.612	-0.037	-0.037	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.052	0.017	18.270	-0.044	-0.044	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.000	-0.002	21.175	0.022	0.022	0.000	0.000	0.000	0.000
116	A	116	HIS	1	0.813	0.884	23.344	0.196	0.196	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.030	0.021	23.860	0.014	0.014	0.000	0.000	0.000	0.000
118	A	118	HIS	0	0.029	0.006	24.009	0.018	0.018	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.908	-0.957	28.386	-0.114	-0.114	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.036	-0.001	29.230	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.794	0.887	27.200	0.033	0.033	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.050	-0.035	30.985	0.014	0.014	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.002	0.024	34.096	0.007	0.007	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.923	0.949	36.086	0.058	0.058	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.034	-0.011	38.871	0.007	0.007	0.000	0.000	0.000	0.000
126	A	126	PHE	0	0.006	0.004	30.886	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.023	0.002	36.441	0.007	0.007	0.000	0.000	0.000	0.000
128	A	128	HIS	0	-0.049	-0.023	30.543	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.057	0.035	33.893	0.005	0.005	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.853	0.922	31.715	-0.050	-0.050	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.073	-0.059	33.305	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.028	0.002	35.923	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.003	-0.013	38.503	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.874	-0.921	37.630	0.013	0.013	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.023	-0.004	37.754	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.936	-0.951	41.893	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.034	-0.035	45.009	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.775	0.878	41.865	0.035	0.035	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.920	0.961	45.171	0.029	0.029	0.000	0.000	0.000	0.000
140	A	140	TYR	0	-0.016	-0.044	40.885	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.856	-0.925	42.949	-0.058	-0.058	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.002	-0.018	37.943	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	ILE	0	0.040	0.036	36.607	0.003	0.003	0.000	0.000	0.000	0.000
144	A	144	PHE	0	0.013	-0.006	32.073	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.014	-0.001	31.504	0.010	0.010	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.053	-0.027	26.669	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	147	GLN	0	0.014	0.006	26.392	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.905	-0.949	28.074	-0.101	-0.101	0.000	0.000	0.000	0.000
149	A	149	PRO	0	-0.049	-0.017	30.164	0.010	0.010	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.812	-0.911	33.227	-0.029	-0.029	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.030	-0.022	35.279	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	HIS	0	0.003	0.007	37.852	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.803	0.884	32.780	0.027	0.027	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.028	-0.021	36.732	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.898	-0.953	39.012	-0.029	-0.029	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.016	0.005	41.131	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.017	0.001	35.626	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.969	1.008	40.345	0.039	0.039	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.832	0.921	42.998	0.022	0.022	0.000	0.000	0.000	0.000
160	A	160	MET	0	-0.023	-0.005	42.208	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.039	0.014	41.349	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.873	0.917	44.482	0.053	0.053	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.894	-0.947	47.387	-0.044	-0.044	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.898	-0.956	48.416	-0.062	-0.062	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.006	0.018	44.771	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.015	-0.026	39.786	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.010	-0.015	35.973	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.002	0.012	32.948	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.015	-0.001	32.342	0.004	0.004	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.014	0.001	26.237	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.016	0.007	28.929	0.015	0.015	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.873	0.930	24.660	0.134	0.134	0.000	0.000	0.000	0.000
173	A	173	HIS	0	0.040	0.019	25.911	0.015	0.015	0.000	0.000	0.000	0.000
174	A	174	PRO	0	0.007	-0.009	27.934	0.005	0.005	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.050	-0.014	27.345	0.009	0.009	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.016	-0.012	24.009	0.005	0.005	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.818	-0.890	25.622	-0.154	-0.154	0.000	0.000	0.000	0.000
178	A	178	HIS	0	0.052	0.022	29.557	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.033	0.021	33.172	0.007	0.007	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.006	0.014	30.472	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	MET	0	0.039	0.019	31.578	0.011	0.011	0.000	0.000	0.000	0.000
182	A	182	GLN	0	0.006	0.010	33.542	0.005	0.005	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.008	-0.006	34.965	0.011	0.011	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.014	0.015	33.393	0.006	0.006	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.027	-0.002	35.544	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.891	0.958	38.385	0.058	0.058	0.000	0.000	0.000	0.000
187	A	187	ASN	0	-0.089	-0.062	36.354	0.008	0.008	0.000	0.000	0.000	0.000
188	A	188	MET	0	0.026	0.027	36.471	0.006	0.006	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.043	0.026	40.302	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	GLY	0	-0.082	-0.046	43.526	0.003	0.003	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.006	-0.002	43.250	0.004	0.004	0.000	0.000	0.000	0.000
192	A	192	PHE	0	0.015	0.024	41.043	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.053	-0.026	45.227	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.038	-0.019	43.099	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.043	0.023	40.497	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	MET	0	-0.020	-0.008	39.539	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	PRO	0	0.024	0.024	34.894	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	PHE	0	-0.003	-0.001	32.031	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	VAL	0	-0.003	-0.008	29.171	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.055	0.027	26.701	0.006	0.006	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.028	0.016	27.733	-0.025	-0.025	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.024	0.010	26.963	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.936	0.976	20.064	0.355	0.355	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.005	-0.012	21.019	0.005	0.005	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.043	-0.011	17.267	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.007	-0.005	19.111	-0.018	-0.018	0.000	0.000	0.000	0.000
207	A	207	ASN	0	-0.022	0.006	21.121	0.018	0.018	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.845	0.899	22.946	0.244	0.244	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.012	0.015	24.960	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	210	TYR	0	-0.072	-0.064	25.847	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	ILE	0	0.002	-0.007	31.375	0.002	0.002	0.000	0.000	0.000	0.000
212	A	212	TYR	0	0.011	-0.006	35.004	0.003	0.003	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.018	-0.005	37.746	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	SER	0	-0.015	-0.027	40.572	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	PHE	0	0.029	0.009	43.913	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.831	0.902	46.927	0.069	0.069	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.022	-0.008	44.676	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	HIS	0	0.055	0.066	44.905	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	219	PRO	0	0.033	0.034	40.324	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.016	-0.014	40.821	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.927	0.948	43.972	0.077	0.077	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.806	-0.907	46.091	-0.073	-0.073	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.040	0.002	40.940	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	MET	0	-0.051	-0.023	44.555	0.005	0.005	0.000	0.000	0.000	0.000
225	A	225	THR	0	0.043	-0.005	43.871	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	PRO	0	0.015	0.008	44.526	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.838	0.925	42.722	0.085	0.085	0.000	0.000	0.000	0.000
228	A	228	ILE	0	0.025	0.004	39.111	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.946	-0.960	40.222	-0.116	-0.116	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.016	0.004	42.214	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.068	-0.018	36.638	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	THR	0	0.017	0.001	37.948	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	233	SER	0	-0.001	-0.008	33.481	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	234	VAL	0	-0.089	-0.028	31.984	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.909	0.936	24.560	0.285	0.285	0.000	0.000	0.000	0.000
236	A	236	TYR	0	-0.111	-0.070	28.376	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.001	-0.026	30.511	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	ASN	0	0.056	0.034	33.402	0.009	0.009	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.734	-0.865	36.872	-0.120	-0.120	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.897	-0.933	37.480	-0.154	-0.154	0.000	0.000	0.000	0.000
241	A	241	ILE	0	-0.072	-0.044	31.613	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	242	HIS	0	-0.023	-0.009	35.130	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.853	0.888	37.052	0.120	0.120	0.000	0.000	0.000	0.000
244	A	244	ALA	0	-0.010	0.000	35.582	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	ALA	0	-0.007	0.006	33.669	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	246	PHE	0	-0.001	-0.012	34.595	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.055	0.000	36.761	0.008	0.008	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.038	0.004	35.687	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	249	PRO	0	-0.008	0.015	34.815	0.006	0.006	0.000	0.000	0.000	0.000
250	A	250	LYS	1	1.031	0.995	37.807	0.103	0.103	0.000	0.000	0.000	0.000
251	A	251	ASN	0	0.013	-0.011	35.945	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	LEU	0	0.019	0.008	33.739	0.006	0.006	0.000	0.000	0.000	0.000
253	A	253	GLN	0	-0.044	-0.016	38.443	0.010	0.010	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.864	-0.910	41.543	-0.074	-0.074	0.000	0.000	0.000	0.000
255	A	255	VAL	0	-0.011	-0.003	38.569	0.005	0.005	0.000	0.000	0.000	0.000
256	A	256	PHE	0	-0.025	-0.019	34.864	0.002	0.002	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.880	0.927	41.161	0.075	0.075	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.926	-0.950	44.764	-0.062	-0.062	0.000	0.000	0.000	0.000
259	A	259	ASN	0	-0.086	-0.071	41.278	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ILE	0	-0.005	0.019	39.511	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.817	0.948	43.046	0.062	0.062	0.000	0.000	0.000	0.000
262	A	262	SER	0	0.062	0.011	44.444	-0.003	-0.003	0.000	0.000	0.000	0.000

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