FMO DATABASE

FMODB ID: 177JZ

Calculation Name: 4CEM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CEM

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HAU5

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	308
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4514726.021722
FMO2-HF: Nuclear repulsion	4389868.199264
FMO2-HF: Total energy	-124857.822457
FMO2-MP2: Total energy	-125225.762436

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:121:MET)

Summations of interaction energy for fragment #1(A:121: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.
-0.485	3.212	0.082	-1.052	-2.725	0.001

Interaction energy analysis for fragmet #1(A:121:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : -0.004

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	123	GLU	-1	-0.829	-0.918	3.554	-2.026	-0.097	0.028	-0.604	-1.352	0.001
4	A	124	LYS	1	0.961	0.988	3.002	1.829	2.924	0.052	-0.355	-0.792	0.000
5	A	125	GLU	-1	-0.941	-0.971	3.481	-0.334	0.240	0.003	-0.090	-0.487	0.000
6	A	126	GLU	-1	-0.925	-0.969	6.014	1.181	1.181	0.000	0.000	0.000	0.000
7	A	127	SER	0	-0.037	-0.013	7.632	0.254	0.254	0.000	0.000	0.000	0.000
8	A	128	ILE	0	0.005	-0.004	7.462	0.119	0.119	0.000	0.000	0.000	0.000
9	A	129	GLN	0	0.020	0.019	10.260	0.103	0.103	0.000	0.000	0.000	0.000
10	A	130	LEU	0	-0.031	-0.007	12.222	0.088	0.088	0.000	0.000	0.000	0.000
11	A	131	HIS	0	-0.028	-0.030	13.329	0.020	0.020	0.000	0.000	0.000	0.000
12	A	132	GLN	0	0.025	0.019	14.301	0.014	0.014	0.000	0.000	0.000	0.000
13	A	133	GLU	-1	-0.900	-0.955	16.115	-0.070	-0.070	0.000	0.000	0.000	0.000
14	A	134	ALA	0	-0.107	-0.054	18.006	0.036	0.036	0.000	0.000	0.000	0.000
15	A	135	TRP	0	0.018	0.001	18.207	0.049	0.049	0.000	0.000	0.000	0.000
16	A	136	GLU	-1	-0.931	-0.947	19.235	-0.165	-0.165	0.000	0.000	0.000	0.000
17	A	137	ARG	1	0.807	0.892	20.410	0.123	0.123	0.000	0.000	0.000	0.000
18	A	138	HIS	0	-0.013	-0.009	23.745	0.010	0.010	0.000	0.000	0.000	0.000
19	A	139	HIS	0	0.044	-0.005	23.259	0.025	0.025	0.000	0.000	0.000	0.000
20	A	140	LEU	0	0.018	0.024	26.394	0.012	0.012	0.000	0.000	0.000	0.000
21	A	141	ARG	1	0.731	0.811	26.923	0.073	0.073	0.000	0.000	0.000	0.000
22	A	142	LYS	1	0.908	0.969	29.679	0.123	0.123	0.000	0.000	0.000	0.000
23	A	143	GLU	-1	-0.962	-0.970	30.680	-0.081	-0.081	0.000	0.000	0.000	0.000
24	A	144	LEU	0	-0.006	-0.024	32.078	0.007	0.007	0.000	0.000	0.000	0.000
25	A	145	ARG	1	0.850	0.934	34.050	0.058	0.058	0.000	0.000	0.000	0.000
26	A	146	SER	0	-0.050	-0.014	35.567	0.006	0.006	0.000	0.000	0.000	0.000
27	A	147	LYS	1	0.984	0.979	37.135	0.054	0.054	0.000	0.000	0.000	0.000
28	A	148	ASN	0	-0.031	-0.017	37.459	0.006	0.006	0.000	0.000	0.000	0.000
29	A	149	GLN	0	-0.045	-0.032	39.360	0.005	0.005	0.000	0.000	0.000	0.000
30	A	150	ASN	0	0.011	0.007	41.617	0.002	0.002	0.000	0.000	0.000	0.000
31	A	151	ALA	0	-0.012	0.007	43.406	0.001	0.001	0.000	0.000	0.000	0.000
32	A	152	PRO	0	-0.069	-0.042	44.883	0.002	0.002	0.000	0.000	0.000	0.000
33	A	153	ASP	-1	-0.891	-0.947	48.216	-0.035	-0.035	0.000	0.000	0.000	0.000
34	A	154	SER	0	-0.055	-0.026	46.538	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	155	ARG	1	0.839	0.946	46.336	0.026	0.026	0.000	0.000	0.000	0.000
36	A	156	PRO	0	-0.037	-0.012	48.554	0.000	0.000	0.000	0.000	0.000	0.000
37	A	157	GLU	-1	-0.852	-0.941	51.498	-0.023	-0.023	0.000	0.000	0.000	0.000
38	A	158	GLU	-1	-0.932	-0.971	55.286	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	159	ASN	0	0.033	0.007	56.536	0.000	0.000	0.000	0.000	0.000	0.000
40	A	160	PHE	0	-0.030	-0.009	48.595	0.000	0.000	0.000	0.000	0.000	0.000
41	A	161	PHE	0	-0.010	-0.020	51.025	0.001	0.001	0.000	0.000	0.000	0.000
42	A	162	SER	0	-0.056	-0.023	54.837	0.001	0.001	0.000	0.000	0.000	0.000
43	A	163	ARG	1	0.914	0.960	54.693	0.021	0.021	0.000	0.000	0.000	0.000
44	A	164	LEU	0	-0.032	0.023	49.967	0.000	0.000	0.000	0.000	0.000	0.000
45	A	165	ASP	-1	-0.854	-0.937	52.971	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	166	SER	0	0.024	0.001	53.814	0.000	0.000	0.000	0.000	0.000	0.000
47	A	167	SER	0	-0.066	-0.009	54.964	0.002	0.002	0.000	0.000	0.000	0.000
48	A	168	ILE	0	0.143	0.057	55.300	0.000	0.000	0.000	0.000	0.000	0.000
49	A	169	LYS	1	0.946	0.980	55.159	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	170	LYS	1	0.975	0.987	51.444	0.002	0.002	0.000	0.000	0.000	0.000
51	A	171	ASN	0	0.073	0.034	50.589	0.000	0.000	0.000	0.000	0.000	0.000
52	A	172	THR	0	-0.009	-0.013	50.564	0.000	0.000	0.000	0.000	0.000	0.000
53	A	173	ALA	0	-0.063	-0.039	49.456	0.001	0.001	0.000	0.000	0.000	0.000
54	A	174	PHE	0	-0.010	-0.002	43.020	0.002	0.002	0.000	0.000	0.000	0.000
55	A	175	VAL	0	0.081	0.033	45.824	0.001	0.001	0.000	0.000	0.000	0.000
56	A	176	LYS	1	0.927	0.979	46.624	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	177	LYS	1	0.970	0.977	42.830	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	178	LEU	0	0.013	0.015	41.433	0.001	0.001	0.000	0.000	0.000	0.000
59	A	179	LYS	1	0.906	0.966	41.782	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	180	THR	0	-0.091	-0.043	39.510	0.003	0.003	0.000	0.000	0.000	0.000
61	A	181	ILE	0	0.020	0.024	35.501	0.000	0.000	0.000	0.000	0.000	0.000
62	A	182	THR	0	-0.009	-0.015	33.047	0.005	0.005	0.000	0.000	0.000	0.000
63	A	183	GLU	-1	-0.799	-0.897	28.057	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	184	GLN	0	0.013	0.000	29.310	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	185	GLN	0	-0.016	-0.014	32.500	0.002	0.002	0.000	0.000	0.000	0.000
66	A	186	ARG	1	0.951	0.977	30.135	0.031	0.031	0.000	0.000	0.000	0.000
67	A	187	ASP	-1	-0.866	-0.925	33.639	-0.027	-0.027	0.000	0.000	0.000	0.000
68	A	188	SER	0	-0.062	-0.022	36.446	0.001	0.001	0.000	0.000	0.000	0.000
69	A	189	LEU	0	-0.023	-0.032	38.099	0.000	0.000	0.000	0.000	0.000	0.000
70	A	190	SER	0	0.031	0.001	37.408	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	191	HIS	0	-0.066	-0.022	40.101	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	192	ASP	-1	-0.931	-0.971	42.260	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	193	PHE	0	-0.029	-0.014	42.848	0.000	0.000	0.000	0.000	0.000	0.000
74	A	194	ASN	0	-0.035	-0.037	41.640	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	195	GLY	0	0.027	0.021	45.626	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	196	LEU	0	-0.048	-0.010	47.789	0.001	0.001	0.000	0.000	0.000	0.000
77	A	197	ASN	0	0.001	0.004	50.052	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	198	LEU	0	-0.006	-0.028	47.200	0.002	0.002	0.000	0.000	0.000	0.000
79	A	199	SER	0	-0.001	-0.001	51.361	0.000	0.000	0.000	0.000	0.000	0.000
80	A	200	LYS	1	0.914	0.955	53.732	0.006	0.006	0.000	0.000	0.000	0.000
81	A	201	TYR	0	0.017	0.014	51.644	0.001	0.001	0.000	0.000	0.000	0.000
82	A	202	ILE	0	0.020	0.027	48.942	0.001	0.001	0.000	0.000	0.000	0.000
83	A	203	ALA	0	0.029	0.014	49.448	0.001	0.001	0.000	0.000	0.000	0.000
84	A	204	GLU	-1	-0.867	-0.944	50.398	0.002	0.002	0.000	0.000	0.000	0.000
85	A	205	ALA	0	-0.003	-0.012	46.429	0.002	0.002	0.000	0.000	0.000	0.000
86	A	206	VAL	0	-0.025	-0.010	45.573	0.001	0.001	0.000	0.000	0.000	0.000
87	A	207	ALA	0	0.003	0.009	45.427	0.001	0.001	0.000	0.000	0.000	0.000
88	A	208	SER	0	-0.039	-0.046	44.870	0.002	0.002	0.000	0.000	0.000	0.000
89	A	209	ILE	0	-0.008	-0.002	40.268	0.002	0.002	0.000	0.000	0.000	0.000
90	A	210	VAL	0	-0.027	0.001	41.028	0.001	0.001	0.000	0.000	0.000	0.000
91	A	211	GLU	-1	-0.937	-0.969	42.116	0.017	0.017	0.000	0.000	0.000	0.000
92	A	212	ALA	0	-0.017	0.001	39.655	0.004	0.004	0.000	0.000	0.000	0.000
93	A	213	LYS	1	0.884	0.939	37.906	-0.033	-0.033	0.000	0.000	0.000	0.000
94	A	214	LEU	0	0.020	0.026	33.800	0.002	0.002	0.000	0.000	0.000	0.000
95	A	215	LYS	1	0.971	0.981	30.000	-0.041	-0.041	0.000	0.000	0.000	0.000
96	A	216	ILE	0	0.020	-0.005	25.713	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	217	SER	0	0.027	0.002	26.062	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	218	ASP	-1	-0.797	-0.889	27.510	0.019	0.019	0.000	0.000	0.000	0.000
99	A	219	VAL	0	-0.019	-0.010	30.313	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	220	ASN	0	0.055	0.022	26.311	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	221	CYS	0	-0.027	0.013	30.585	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	222	ALA	0	0.018	0.011	32.988	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	223	VAL	0	0.039	0.018	33.003	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	224	HIS	0	0.001	0.000	33.487	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	225	LEU	0	0.017	-0.004	35.328	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	226	CYS	0	-0.060	-0.027	38.253	0.001	0.001	0.000	0.000	0.000	0.000
107	A	227	SER	0	0.019	0.007	36.888	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	228	LEU	0	-0.021	0.004	38.919	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	229	PHE	0	-0.007	-0.013	41.321	0.001	0.001	0.000	0.000	0.000	0.000
110	A	230	HIS	0	-0.007	0.005	41.817	0.003	0.003	0.000	0.000	0.000	0.000
111	A	231	GLN	0	0.014	-0.007	38.558	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	232	ARG	1	0.886	0.979	44.120	0.021	0.021	0.000	0.000	0.000	0.000
113	A	233	TYR	0	0.022	-0.006	47.060	0.001	0.001	0.000	0.000	0.000	0.000
114	A	234	ALA	0	0.036	0.012	48.240	0.000	0.000	0.000	0.000	0.000	0.000
115	A	235	ASP	-1	-0.858	-0.921	50.136	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	236	PHE	0	-0.035	0.005	42.261	0.002	0.002	0.000	0.000	0.000	0.000
117	A	237	ALA	0	0.066	0.038	44.927	0.002	0.002	0.000	0.000	0.000	0.000
118	A	238	PRO	0	0.042	0.012	46.163	0.002	0.002	0.000	0.000	0.000	0.000
119	A	239	SER	0	-0.005	-0.033	48.984	0.002	0.002	0.000	0.000	0.000	0.000
120	A	240	LEU	0	0.003	0.001	41.261	0.002	0.002	0.000	0.000	0.000	0.000
121	A	241	LEU	0	-0.008	0.004	44.384	0.003	0.003	0.000	0.000	0.000	0.000
122	A	242	GLN	0	-0.038	-0.029	45.960	0.004	0.004	0.000	0.000	0.000	0.000
123	A	243	VAL	0	0.025	-0.007	47.188	0.002	0.002	0.000	0.000	0.000	0.000
124	A	244	TRP	0	0.017	0.007	39.696	0.004	0.004	0.000	0.000	0.000	0.000
125	A	245	LYS	1	0.933	0.968	45.215	0.007	0.007	0.000	0.000	0.000	0.000
126	A	246	LYS	1	0.990	1.003	47.299	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	247	HIS	0	-0.022	0.007	42.824	0.003	0.003	0.000	0.000	0.000	0.000
128	A	248	PHE	0	-0.044	-0.044	40.190	0.003	0.003	0.000	0.000	0.000	0.000
129	A	249	GLU	-1	-0.931	-0.958	45.846	0.010	0.010	0.000	0.000	0.000	0.000
130	A	250	ALA	0	-0.017	-0.015	48.817	0.002	0.002	0.000	0.000	0.000	0.000
131	A	251	ARG	1	0.907	0.949	41.354	-0.026	-0.026	0.000	0.000	0.000	0.000
132	A	252	LYS	1	0.919	0.971	45.798	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	253	GLU	-1	-0.951	-0.966	48.204	0.018	0.018	0.000	0.000	0.000	0.000
134	A	254	GLU	-1	-0.986	-0.964	46.598	0.031	0.031	0.000	0.000	0.000	0.000
135	A	255	LYS	1	0.925	0.948	48.068	-0.027	-0.027	0.000	0.000	0.000	0.000
136	A	256	THR	0	0.015	0.008	44.545	0.002	0.002	0.000	0.000	0.000	0.000
137	A	257	PRO	0	0.016	0.007	41.291	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	258	ASN	0	0.046	0.026	40.047	0.006	0.006	0.000	0.000	0.000	0.000
139	A	259	ILE	0	0.024	-0.003	34.904	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	260	THR	0	-0.020	-0.018	34.128	0.000	0.000	0.000	0.000	0.000	0.000
141	A	261	LYS	1	0.788	0.897	35.205	-0.022	-0.022	0.000	0.000	0.000	0.000
142	A	262	LEU	0	0.048	0.033	37.069	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	263	ARG	1	0.907	0.967	29.645	-0.065	-0.065	0.000	0.000	0.000	0.000
144	A	264	THR	0	-0.013	-0.014	32.756	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	265	ASP	-1	-0.762	-0.877	33.890	0.014	0.014	0.000	0.000	0.000	0.000
146	A	266	LEU	0	-0.010	0.003	33.299	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	267	ARG	1	0.903	0.951	26.661	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	268	PHE	0	-0.022	-0.015	32.404	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	269	ILE	0	0.035	0.005	34.961	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	270	ALA	0	0.012	0.011	32.327	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	271	GLU	-1	-0.810	-0.913	29.403	-0.050	-0.050	0.000	0.000	0.000	0.000
152	A	272	LEU	0	-0.035	-0.011	33.325	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	273	THR	0	-0.005	-0.007	36.207	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	274	ILE	0	0.002	0.014	30.074	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	275	VAL	0	-0.002	-0.013	32.805	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	276	GLY	0	0.029	0.011	35.286	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	277	ILE	0	-0.072	-0.016	38.058	0.002	0.002	0.000	0.000	0.000	0.000
158	A	278	PHE	0	-0.055	-0.021	40.157	0.003	0.003	0.000	0.000	0.000	0.000
159	A	279	THR	0	0.023	-0.001	40.492	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	280	ASP	-1	-0.750	-0.886	38.785	-0.038	-0.038	0.000	0.000	0.000	0.000
161	A	281	LYS	1	0.922	0.955	40.721	0.024	0.024	0.000	0.000	0.000	0.000
162	A	282	GLU	-1	-0.865	-0.928	43.458	-0.017	-0.017	0.000	0.000	0.000	0.000
163	A	283	GLY	0	0.087	0.033	40.100	0.003	0.003	0.000	0.000	0.000	0.000
164	A	284	LEU	0	0.007	0.003	36.298	0.003	0.003	0.000	0.000	0.000	0.000
165	A	285	SER	0	-0.052	-0.013	39.376	0.004	0.004	0.000	0.000	0.000	0.000
166	A	286	LEU	0	0.032	0.017	41.160	0.003	0.003	0.000	0.000	0.000	0.000
167	A	287	ILE	0	0.019	0.007	35.265	0.004	0.004	0.000	0.000	0.000	0.000
168	A	288	TYR	0	-0.025	-0.017	38.476	0.005	0.005	0.000	0.000	0.000	0.000
169	A	289	GLU	-1	-0.954	-0.984	39.625	0.008	0.008	0.000	0.000	0.000	0.000
170	A	290	GLN	0	-0.024	-0.005	39.046	0.006	0.006	0.000	0.000	0.000	0.000
171	A	291	LEU	0	0.011	-0.003	33.792	0.005	0.005	0.000	0.000	0.000	0.000
172	A	292	LYS	1	0.989	0.991	37.928	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	293	ASN	0	-0.050	-0.019	40.784	0.002	0.002	0.000	0.000	0.000	0.000
174	A	294	ILE	0	0.022	0.025	35.294	0.004	0.004	0.000	0.000	0.000	0.000
175	A	295	ILE	0	0.014	0.010	36.243	0.004	0.004	0.000	0.000	0.000	0.000
176	A	296	ASN	0	-0.072	-0.043	38.631	0.002	0.002	0.000	0.000	0.000	0.000
177	A	297	ALA	0	-0.052	-0.017	40.351	0.001	0.001	0.000	0.000	0.000	0.000
178	A	298	ASP	-1	-0.754	-0.839	36.399	0.055	0.055	0.000	0.000	0.000	0.000
179	A	299	ARG	1	0.949	0.971	37.979	-0.027	-0.027	0.000	0.000	0.000	0.000
180	A	300	GLU	-1	-0.901	-0.951	39.574	0.045	0.045	0.000	0.000	0.000	0.000
181	A	301	SER	0	0.006	0.001	38.728	0.006	0.006	0.000	0.000	0.000	0.000
182	A	302	HIS	1	0.811	0.907	34.059	-0.064	-0.064	0.000	0.000	0.000	0.000
183	A	303	THR	0	0.031	0.011	34.621	0.005	0.005	0.000	0.000	0.000	0.000
184	A	304	HIS	1	0.772	0.845	34.973	-0.043	-0.043	0.000	0.000	0.000	0.000
185	A	305	VAL	0	0.074	0.048	28.941	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	306	SER	0	0.009	-0.008	28.642	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	307	VAL	0	-0.007	-0.014	29.268	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	308	VAL	0	0.060	0.032	29.628	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	309	ILE	0	0.019	0.011	24.416	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	310	SER	0	-0.066	-0.023	25.908	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	311	PHE	0	0.030	0.011	26.962	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	312	CYS	0	0.009	0.011	25.562	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	313	ARG	1	0.917	0.950	20.029	-0.077	-0.077	0.000	0.000	0.000	0.000
194	A	314	HIS	0	-0.050	-0.025	23.274	-0.021	-0.021	0.000	0.000	0.000	0.000
195	A	315	CYS	0	0.028	0.027	25.658	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	316	GLY	0	0.030	0.027	26.756	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	317	ASP	-1	-0.740	-0.822	23.746	-0.076	-0.076	0.000	0.000	0.000	0.000
198	A	318	ASP	-1	-0.798	-0.898	25.797	-0.083	-0.083	0.000	0.000	0.000	0.000
199	A	319	ILE	0	-0.059	-0.024	29.089	0.004	0.004	0.000	0.000	0.000	0.000
200	A	320	ALA	0	-0.045	-0.036	29.145	0.004	0.004	0.000	0.000	0.000	0.000
201	A	321	GLY	0	0.025	0.027	28.413	0.003	0.003	0.000	0.000	0.000	0.000
202	A	322	LEU	0	-0.102	-0.053	24.367	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	323	VAL	0	0.034	0.003	20.342	-0.015	-0.015	0.000	0.000	0.000	0.000
204	A	324	PRO	0	0.001	0.006	18.525	0.005	0.005	0.000	0.000	0.000	0.000
205	A	325	ARG	1	0.862	0.910	16.580	-0.081	-0.081	0.000	0.000	0.000	0.000
206	A	326	LYS	1	0.946	0.976	13.520	-0.209	-0.209	0.000	0.000	0.000	0.000
207	A	327	VAL	0	0.023	0.021	13.530	-0.049	-0.049	0.000	0.000	0.000	0.000
208	A	328	LYS	1	0.891	0.947	15.146	0.012	0.012	0.000	0.000	0.000	0.000
209	A	329	SER	0	-0.026	-0.022	12.223	-0.019	-0.019	0.000	0.000	0.000	0.000
210	A	330	ALA	0	-0.024	-0.014	10.377	-0.050	-0.050	0.000	0.000	0.000	0.000
211	A	331	ALA	0	-0.026	-0.018	11.303	-0.121	-0.121	0.000	0.000	0.000	0.000
212	A	332	GLU	-1	-0.924	-0.955	13.828	-0.321	-0.321	0.000	0.000	0.000	0.000
213	A	333	LYS	1	0.841	0.929	5.682	-0.297	-0.297	0.000	0.000	0.000	0.000
214	A	334	PHE	0	-0.073	-0.055	4.604	-0.430	-0.331	-0.001	-0.003	-0.094	0.000
215	A	335	ASN	0	-0.019	0.003	9.819	0.001	0.001	0.000	0.000	0.000	0.000
216	A	336	LEU	0	-0.028	0.004	10.279	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	337	SER	0	0.038	0.011	14.252	0.069	0.069	0.000	0.000	0.000	0.000
218	A	338	PHE	0	0.007	-0.016	13.716	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	339	PRO	0	-0.006	0.008	18.942	0.011	0.011	0.000	0.000	0.000	0.000
220	A	340	PRO	0	0.015	0.029	22.456	0.009	0.009	0.000	0.000	0.000	0.000
221	A	341	SER	0	0.029	0.002	25.405	0.009	0.009	0.000	0.000	0.000	0.000
222	A	342	GLU	-1	-0.940	-0.992	27.825	-0.120	-0.120	0.000	0.000	0.000	0.000
223	A	343	ILE	0	-0.046	-0.009	29.996	0.005	0.005	0.000	0.000	0.000	0.000
224	A	344	ILE	0	-0.030	-0.012	32.413	0.006	0.006	0.000	0.000	0.000	0.000
225	A	345	SER	0	-0.018	-0.006	33.078	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	346	PRO	0	0.127	0.037	32.564	0.005	0.005	0.000	0.000	0.000	0.000
227	A	347	GLU	-1	-0.903	-0.951	34.209	-0.042	-0.042	0.000	0.000	0.000	0.000
228	A	348	LYS	1	0.802	0.884	37.090	0.043	0.043	0.000	0.000	0.000	0.000
229	A	349	GLN	0	0.002	-0.001	29.874	0.005	0.005	0.000	0.000	0.000	0.000
230	A	350	GLN	0	-0.032	-0.013	33.867	0.002	0.002	0.000	0.000	0.000	0.000
231	A	351	PRO	0	-0.022	-0.012	35.284	0.005	0.005	0.000	0.000	0.000	0.000
232	A	352	PHE	0	0.023	0.000	33.430	0.006	0.006	0.000	0.000	0.000	0.000
233	A	353	GLN	0	0.045	0.033	28.451	0.010	0.010	0.000	0.000	0.000	0.000
234	A	354	ASN	0	0.007	0.004	32.354	0.005	0.005	0.000	0.000	0.000	0.000
235	A	355	LEU	0	0.002	0.007	35.196	0.005	0.005	0.000	0.000	0.000	0.000
236	A	356	LEU	0	0.031	0.016	29.284	0.007	0.007	0.000	0.000	0.000	0.000
237	A	357	LYS	1	0.970	0.993	28.806	0.013	0.013	0.000	0.000	0.000	0.000
238	A	358	GLU	-1	-0.938	-0.947	32.063	0.023	0.023	0.000	0.000	0.000	0.000
239	A	359	TYR	0	-0.021	-0.025	31.513	0.008	0.008	0.000	0.000	0.000	0.000
240	A	360	PHE	0	0.004	0.001	26.776	0.006	0.006	0.000	0.000	0.000	0.000
241	A	361	THR	0	-0.024	-0.027	31.301	0.007	0.007	0.000	0.000	0.000	0.000
242	A	362	SER	0	-0.031	0.001	33.753	0.007	0.007	0.000	0.000	0.000	0.000
243	A	363	LEU	0	0.015	-0.010	29.148	0.002	0.002	0.000	0.000	0.000	0.000
244	A	364	THR	0	0.031	0.022	29.803	0.010	0.010	0.000	0.000	0.000	0.000
245	A	365	LYS	1	0.861	0.926	32.165	-0.039	-0.039	0.000	0.000	0.000	0.000
246	A	366	HIS	0	-0.028	-0.010	34.837	0.001	0.001	0.000	0.000	0.000	0.000
247	A	367	LEU	0	0.059	0.040	28.148	0.003	0.003	0.000	0.000	0.000	0.000
248	A	368	LYS	1	0.923	0.964	32.647	-0.062	-0.062	0.000	0.000	0.000	0.000
249	A	369	ARG	1	0.924	0.969	34.347	-0.061	-0.061	0.000	0.000	0.000	0.000
250	A	370	ASP	-1	-0.813	-0.918	34.336	0.084	0.084	0.000	0.000	0.000	0.000
251	A	371	HIS	0	0.018	0.021	30.676	0.006	0.006	0.000	0.000	0.000	0.000
252	A	372	ARG	1	0.944	0.958	34.028	-0.064	-0.064	0.000	0.000	0.000	0.000
253	A	373	GLU	-1	-0.945	-0.976	37.370	0.068	0.068	0.000	0.000	0.000	0.000
254	A	374	LEU	0	0.046	0.069	32.408	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	375	GLN	0	0.021	-0.009	31.810	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	376	ASN	0	-0.092	-0.062	36.878	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	377	THR	0	-0.032	-0.036	39.514	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	378	GLU	-1	-0.831	-0.885	33.933	0.124	0.124	0.000	0.000	0.000	0.000
259	A	379	ARG	1	0.845	0.908	35.677	-0.091	-0.091	0.000	0.000	0.000	0.000
260	A	380	GLN	0	0.003	0.019	40.784	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	381	ASN	0	0.060	0.008	40.676	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	382	ARG	1	0.978	0.997	35.811	-0.101	-0.101	0.000	0.000	0.000	0.000
263	A	383	ARG	1	0.938	0.962	43.078	-0.061	-0.061	0.000	0.000	0.000	0.000
264	A	384	ILE	0	-0.008	-0.009	46.168	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	385	LEU	0	-0.012	0.042	41.503	0.001	0.001	0.000	0.000	0.000	0.000
266	A	386	HIS	0	0.020	-0.003	45.100	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	387	SER	0	-0.057	-0.027	47.759	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	388	LYS	1	0.917	0.932	50.169	-0.051	-0.051	0.000	0.000	0.000	0.000
269	A	389	GLY	0	0.031	0.043	48.266	0.000	0.000	0.000	0.000	0.000	0.000
270	A	390	GLU	-1	-0.908	-0.974	43.707	0.081	0.081	0.000	0.000	0.000	0.000
271	A	391	LEU	0	0.010	0.022	46.095	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	392	SER	0	-0.035	-0.041	42.254	0.001	0.001	0.000	0.000	0.000	0.000
273	A	393	GLU	-1	-0.970	-0.955	44.247	0.071	0.071	0.000	0.000	0.000	0.000
274	A	394	ASP	-1	-0.870	-0.941	44.827	0.075	0.075	0.000	0.000	0.000	0.000
275	A	395	ARG	1	1.009	0.979	43.334	-0.071	-0.071	0.000	0.000	0.000	0.000
276	A	396	HIS	0	-0.063	-0.035	37.469	0.004	0.004	0.000	0.000	0.000	0.000
277	A	397	LYS	1	0.955	0.975	39.394	-0.087	-0.087	0.000	0.000	0.000	0.000
278	A	398	GLN	0	0.023	0.043	40.074	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	399	TYR	0	-0.049	-0.056	33.562	0.003	0.003	0.000	0.000	0.000	0.000
280	A	400	GLU	-1	-0.948	-0.980	34.645	0.136	0.136	0.000	0.000	0.000	0.000
281	A	401	GLU	-1	-0.975	-0.974	35.056	0.100	0.100	0.000	0.000	0.000	0.000
282	A	402	PHE	0	-0.026	-0.024	35.747	0.000	0.000	0.000	0.000	0.000	0.000
283	A	403	ALA	0	0.030	0.012	31.789	0.002	0.002	0.000	0.000	0.000	0.000
284	A	404	MET	0	-0.013	0.010	28.640	0.013	0.013	0.000	0.000	0.000	0.000
285	A	405	SER	0	-0.026	-0.032	30.507	0.009	0.009	0.000	0.000	0.000	0.000
286	A	406	TYR	0	0.098	0.058	28.443	0.004	0.004	0.000	0.000	0.000	0.000
287	A	407	GLN	0	0.046	0.021	24.645	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	408	LYS	1	0.897	0.947	26.278	-0.136	-0.136	0.000	0.000	0.000	0.000
289	A	409	LEU	0	-0.002	0.013	27.596	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	410	LEU	0	0.022	0.017	24.406	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	411	ALA	0	0.019	0.021	23.183	0.002	0.002	0.000	0.000	0.000	0.000
292	A	412	ASN	0	-0.051	-0.045	23.378	0.004	0.004	0.000	0.000	0.000	0.000
293	A	413	SER	0	-0.009	-0.018	25.635	-0.016	-0.016	0.000	0.000	0.000	0.000
294	A	414	GLN	0	0.039	-0.001	20.880	-0.007	-0.007	0.000	0.000	0.000	0.000
295	A	415	SER	0	-0.068	-0.031	20.854	-0.012	-0.012	0.000	0.000	0.000	0.000
296	A	416	LEU	0	-0.012	-0.014	21.891	-0.015	-0.015	0.000	0.000	0.000	0.000
297	A	417	ALA	0	0.033	0.018	22.942	-0.015	-0.015	0.000	0.000	0.000	0.000
298	A	418	ASP	-1	-0.828	-0.904	17.295	0.058	0.058	0.000	0.000	0.000	0.000
299	A	419	LEU	0	-0.042	-0.025	20.605	-0.024	-0.024	0.000	0.000	0.000	0.000
300	A	420	LEU	0	-0.030	-0.027	22.235	-0.017	-0.017	0.000	0.000	0.000	0.000
301	A	421	ASP	-1	-0.810	-0.884	21.161	-0.014	-0.014	0.000	0.000	0.000	0.000
302	A	422	GLU	-1	-0.933	-0.952	22.702	0.021	0.021	0.000	0.000	0.000	0.000
303	A	423	ASN	0	-0.014	-0.009	22.854	0.024	0.024	0.000	0.000	0.000	0.000
304	A	424	MET	0	0.011	0.019	21.904	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	425	PRO	0	-0.070	-0.042	25.602	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	426	ASP	-1	-0.861	-0.938	27.243	0.127	0.127	0.000	0.000	0.000	0.000
307	A	427	LEU	0	-0.067	-0.028	26.799	-0.010	-0.010	0.000	0.000	0.000	0.000
308	A	428	PRO	0	-0.026	-0.001	28.653	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:121:MET)