FMO DATABASE

FMODB ID: 855JY

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	OptAll
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	-4532863.606874
FMO2-HF: Nuclear repulsion	4408002.740158
FMO2-HF: Total energy	-124860.866716
FMO2-MP2: Total energy	-125228.846947

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.
-14.821	-8.113	3.316	-4.512	-5.513	-0.034

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 : 0.020 / q_NPA : 0.020

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	-0.816	-0.886	3.158	-2.783	0.239	0.064	-1.274	-1.812	0.004
4	A	124	LYS	1	0.970	1.002	3.038	1.180	2.199	0.029	-0.352	-0.696	0.001
5	A	125	GLU	-1	-0.869	-0.937	2.185	-14.082	-11.531	3.224	-2.878	-2.898	-0.039
6	A	126	GLU	-1	-0.860	-0.925	5.777	0.814	0.814	0.000	0.000	0.000	0.000
7	A	127	SER	0	-0.049	-0.031	7.297	0.404	0.404	0.000	0.000	0.000	0.000
8	A	128	ILE	0	0.005	-0.004	6.612	0.220	0.220	0.000	0.000	0.000	0.000
9	A	129	GLN	0	-0.050	-0.023	9.916	0.172	0.172	0.000	0.000	0.000	0.000
10	A	130	LEU	0	0.010	0.008	11.941	0.146	0.146	0.000	0.000	0.000	0.000
11	A	131	HIS	0	-0.038	-0.038	13.145	0.044	0.044	0.000	0.000	0.000	0.000
12	A	132	GLN	0	-0.025	-0.021	14.076	0.006	0.006	0.000	0.000	0.000	0.000
13	A	133	GLU	-1	-0.885	-0.944	14.988	-0.382	-0.382	0.000	0.000	0.000	0.000
14	A	134	ALA	0	-0.068	-0.035	17.700	0.058	0.058	0.000	0.000	0.000	0.000
15	A	135	TRP	0	0.013	-0.009	17.831	0.065	0.065	0.000	0.000	0.000	0.000
16	A	136	GLU	-1	-0.894	-0.932	18.817	-0.314	-0.314	0.000	0.000	0.000	0.000
17	A	137	ARG	1	0.797	0.897	20.123	0.248	0.248	0.000	0.000	0.000	0.000
18	A	138	HIS	0	0.047	0.032	23.405	0.025	0.025	0.000	0.000	0.000	0.000
19	A	139	HIS	0	0.036	0.005	22.371	0.033	0.033	0.000	0.000	0.000	0.000
20	A	140	LEU	0	0.017	0.020	26.041	0.017	0.017	0.000	0.000	0.000	0.000
21	A	141	ARG	1	0.716	0.803	26.465	0.156	0.156	0.000	0.000	0.000	0.000
22	A	142	LYS	1	0.841	0.899	28.472	0.157	0.157	0.000	0.000	0.000	0.000
23	A	143	GLU	-1	-0.954	-0.967	30.409	-0.122	-0.122	0.000	0.000	0.000	0.000
24	A	144	LEU	0	-0.021	-0.016	31.736	0.011	0.011	0.000	0.000	0.000	0.000
25	A	145	ARG	1	0.783	0.878	33.663	0.091	0.091	0.000	0.000	0.000	0.000
26	A	146	SER	0	-0.050	-0.012	34.930	0.009	0.009	0.000	0.000	0.000	0.000
27	A	147	LYS	1	0.939	0.958	36.570	0.086	0.086	0.000	0.000	0.000	0.000
28	A	148	ASN	0	-0.012	-0.016	37.057	0.008	0.008	0.000	0.000	0.000	0.000
29	A	149	GLN	0	-0.005	-0.003	38.280	0.005	0.005	0.000	0.000	0.000	0.000
30	A	150	ASN	0	-0.009	-0.004	41.164	0.002	0.002	0.000	0.000	0.000	0.000
31	A	151	ALA	0	0.005	0.020	42.601	0.002	0.002	0.000	0.000	0.000	0.000
32	A	152	PRO	0	-0.068	-0.049	44.207	0.002	0.002	0.000	0.000	0.000	0.000
33	A	153	ASP	-1	-0.897	-0.945	47.336	-0.051	-0.051	0.000	0.000	0.000	0.000
34	A	154	SER	0	-0.033	-0.011	45.783	0.000	0.000	0.000	0.000	0.000	0.000
35	A	155	ARG	1	0.829	0.935	45.589	0.051	0.051	0.000	0.000	0.000	0.000
36	A	156	PRO	0	-0.045	-0.018	47.870	0.001	0.001	0.000	0.000	0.000	0.000
37	A	157	GLU	-1	-0.815	-0.892	50.948	-0.037	-0.037	0.000	0.000	0.000	0.000
38	A	158	GLU	-1	-0.874	-0.947	54.786	-0.032	-0.032	0.000	0.000	0.000	0.000
39	A	159	ASN	0	-0.072	-0.034	55.968	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	160	PHE	0	-0.003	0.001	48.170	0.000	0.000	0.000	0.000	0.000	0.000
41	A	161	PHE	0	0.047	0.006	50.324	0.000	0.000	0.000	0.000	0.000	0.000
42	A	162	SER	0	-0.035	-0.026	54.448	0.001	0.001	0.000	0.000	0.000	0.000
43	A	163	ARG	1	0.845	0.926	53.930	0.038	0.038	0.000	0.000	0.000	0.000
44	A	164	LEU	0	-0.008	0.027	49.738	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	165	ASP	-1	-0.757	-0.842	53.033	-0.033	-0.033	0.000	0.000	0.000	0.000
46	A	166	SER	0	0.055	0.018	53.537	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	167	SER	0	-0.084	-0.047	54.582	0.001	0.001	0.000	0.000	0.000	0.000
48	A	168	ILE	0	0.104	0.052	54.617	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	169	LYS	1	0.943	0.982	54.469	0.023	0.023	0.000	0.000	0.000	0.000
50	A	170	LYS	1	0.924	0.950	50.581	0.034	0.034	0.000	0.000	0.000	0.000
51	A	171	ASN	0	0.039	0.012	49.877	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	172	THR	0	0.007	-0.011	49.874	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	173	ALA	0	-0.039	-0.019	48.811	0.000	0.000	0.000	0.000	0.000	0.000
54	A	174	PHE	0	-0.008	-0.003	42.515	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	175	VAL	0	0.067	0.023	45.229	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	176	LYS	1	0.934	0.980	46.190	0.029	0.029	0.000	0.000	0.000	0.000
57	A	177	LYS	1	0.875	0.931	42.150	0.044	0.044	0.000	0.000	0.000	0.000
58	A	178	LEU	0	0.009	0.011	41.204	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	179	LYS	1	0.786	0.894	41.303	0.031	0.031	0.000	0.000	0.000	0.000
60	A	180	THR	0	-0.071	-0.045	39.078	0.002	0.002	0.000	0.000	0.000	0.000
61	A	181	ILE	0	0.005	0.017	35.131	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	182	THR	0	-0.021	-0.005	32.104	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	183	GLU	-1	-0.792	-0.871	27.553	-0.117	-0.117	0.000	0.000	0.000	0.000
64	A	184	GLN	0	0.053	0.022	28.920	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	185	GLN	0	0.010	0.001	31.618	0.005	0.005	0.000	0.000	0.000	0.000
66	A	186	ARG	1	0.887	0.917	29.805	0.119	0.119	0.000	0.000	0.000	0.000
67	A	187	ASP	-1	-0.864	-0.914	33.178	-0.089	-0.089	0.000	0.000	0.000	0.000
68	A	188	SER	0	-0.058	-0.037	36.158	0.005	0.005	0.000	0.000	0.000	0.000
69	A	189	LEU	0	0.001	-0.013	37.359	0.004	0.004	0.000	0.000	0.000	0.000
70	A	190	SER	0	0.043	-0.002	37.084	0.001	0.001	0.000	0.000	0.000	0.000
71	A	191	HIS	0	-0.057	-0.025	39.696	0.003	0.003	0.000	0.000	0.000	0.000
72	A	192	ASP	-1	-0.865	-0.926	42.053	-0.046	-0.046	0.000	0.000	0.000	0.000
73	A	193	PHE	0	-0.020	-0.009	42.418	0.002	0.002	0.000	0.000	0.000	0.000
74	A	194	ASN	0	-0.039	-0.036	41.565	0.003	0.003	0.000	0.000	0.000	0.000
75	A	195	GLY	0	0.047	0.039	45.143	0.001	0.001	0.000	0.000	0.000	0.000
76	A	196	LEU	0	-0.060	-0.022	47.465	0.003	0.003	0.000	0.000	0.000	0.000
77	A	197	ASN	0	0.000	0.009	49.655	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	198	LEU	0	-0.010	-0.021	46.547	0.002	0.002	0.000	0.000	0.000	0.000
79	A	199	SER	0	0.026	-0.005	50.737	0.000	0.000	0.000	0.000	0.000	0.000
80	A	200	LYS	1	0.905	0.954	53.028	0.030	0.030	0.000	0.000	0.000	0.000
81	A	201	TYR	0	-0.041	-0.019	51.411	0.002	0.002	0.000	0.000	0.000	0.000
82	A	202	ILE	0	0.011	0.017	48.652	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	203	ALA	0	0.031	0.019	48.888	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	204	GLU	-1	-0.836	-0.934	49.674	-0.033	-0.033	0.000	0.000	0.000	0.000
85	A	205	ALA	0	-0.004	-0.001	46.041	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	206	VAL	0	-0.002	0.004	45.083	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	207	ALA	0	-0.005	0.001	45.037	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	208	SER	0	-0.048	-0.056	44.428	0.001	0.001	0.000	0.000	0.000	0.000
89	A	209	ILE	0	0.018	0.003	39.914	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	210	VAL	0	-0.034	-0.004	40.582	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	211	GLU	-1	-0.825	-0.901	41.918	-0.031	-0.031	0.000	0.000	0.000	0.000
92	A	212	ALA	0	-0.013	0.011	38.789	0.001	0.001	0.000	0.000	0.000	0.000
93	A	213	LYS	1	0.882	0.942	37.829	0.029	0.029	0.000	0.000	0.000	0.000
94	A	214	LEU	0	-0.013	0.010	33.535	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	215	LYS	1	0.856	0.899	29.555	0.072	0.072	0.000	0.000	0.000	0.000
96	A	216	ILE	0	0.000	-0.018	25.841	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	217	SER	0	0.043	0.017	25.961	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	218	ASP	-1	-0.729	-0.849	27.314	-0.082	-0.082	0.000	0.000	0.000	0.000
99	A	219	VAL	0	0.008	0.011	30.139	0.002	0.002	0.000	0.000	0.000	0.000
100	A	220	ASN	0	0.086	0.053	26.241	0.007	0.007	0.000	0.000	0.000	0.000
101	A	221	CYS	0	-0.027	0.014	30.046	0.000	0.000	0.000	0.000	0.000	0.000
102	A	222	ALA	0	0.010	0.004	32.713	0.004	0.004	0.000	0.000	0.000	0.000
103	A	223	VAL	0	0.053	0.020	32.870	0.005	0.005	0.000	0.000	0.000	0.000
104	A	224	HIS	0	0.012	0.019	33.069	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	225	LEU	0	0.018	0.000	34.971	0.004	0.004	0.000	0.000	0.000	0.000
106	A	226	CYS	0	-0.055	-0.022	38.002	0.005	0.005	0.000	0.000	0.000	0.000
107	A	227	SER	0	0.028	0.003	36.282	0.002	0.002	0.000	0.000	0.000	0.000
108	A	228	LEU	0	-0.040	-0.009	38.312	0.003	0.003	0.000	0.000	0.000	0.000
109	A	229	PHE	0	0.004	-0.020	40.710	0.004	0.004	0.000	0.000	0.000	0.000
110	A	230	HIS	0	-0.009	-0.005	41.390	0.005	0.005	0.000	0.000	0.000	0.000
111	A	231	GLN	0	0.027	0.001	37.734	0.002	0.002	0.000	0.000	0.000	0.000
112	A	232	ARG	1	0.821	0.940	43.399	0.054	0.054	0.000	0.000	0.000	0.000
113	A	233	TYR	0	0.026	-0.008	46.513	0.003	0.003	0.000	0.000	0.000	0.000
114	A	234	ALA	0	0.030	0.013	47.476	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	235	ASP	-1	-0.879	-0.942	49.208	-0.039	-0.039	0.000	0.000	0.000	0.000
116	A	236	PHE	0	0.002	0.003	42.027	0.001	0.001	0.000	0.000	0.000	0.000
117	A	237	ALA	0	0.067	0.043	44.331	0.001	0.001	0.000	0.000	0.000	0.000
118	A	238	PRO	0	0.038	0.011	45.660	0.000	0.000	0.000	0.000	0.000	0.000
119	A	239	SER	0	-0.010	-0.015	48.720	0.002	0.002	0.000	0.000	0.000	0.000
120	A	240	LEU	0	-0.008	-0.006	41.018	0.001	0.001	0.000	0.000	0.000	0.000
121	A	241	LEU	0	-0.027	-0.005	43.719	0.001	0.001	0.000	0.000	0.000	0.000
122	A	242	GLN	0	-0.018	-0.012	45.673	0.003	0.003	0.000	0.000	0.000	0.000
123	A	243	VAL	0	0.033	0.003	46.947	0.002	0.002	0.000	0.000	0.000	0.000
124	A	244	TRP	0	0.002	0.005	39.351	0.002	0.002	0.000	0.000	0.000	0.000
125	A	245	LYS	1	0.942	0.979	44.903	0.040	0.040	0.000	0.000	0.000	0.000
126	A	246	LYS	1	0.872	0.935	46.965	0.029	0.029	0.000	0.000	0.000	0.000
127	A	247	HIS	0	0.010	0.022	41.730	0.004	0.004	0.000	0.000	0.000	0.000
128	A	248	PHE	0	-0.005	-0.027	39.829	0.001	0.001	0.000	0.000	0.000	0.000
129	A	249	GLU	-1	-0.805	-0.901	45.444	-0.025	-0.025	0.000	0.000	0.000	0.000
130	A	250	ALA	0	-0.004	0.007	48.319	0.002	0.002	0.000	0.000	0.000	0.000
131	A	251	ARG	1	0.699	0.798	42.239	0.027	0.027	0.000	0.000	0.000	0.000
132	A	252	LYS	1	0.806	0.907	46.088	0.028	0.028	0.000	0.000	0.000	0.000
133	A	253	GLU	-1	-0.849	-0.912	47.908	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	254	GLU	-1	-0.814	-0.854	45.316	-0.019	-0.019	0.000	0.000	0.000	0.000
135	A	255	LYS	1	0.826	0.899	47.762	0.013	0.013	0.000	0.000	0.000	0.000
136	A	256	THR	0	0.001	0.000	44.402	0.001	0.001	0.000	0.000	0.000	0.000
137	A	257	PRO	0	0.016	0.002	41.064	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	258	ASN	0	0.075	0.049	39.474	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	259	ILE	0	0.002	-0.014	34.752	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	260	THR	0	-0.013	-0.014	33.822	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	261	LYS	1	0.780	0.884	34.948	0.039	0.039	0.000	0.000	0.000	0.000
142	A	262	LEU	0	0.044	0.023	36.826	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	263	ARG	1	0.903	0.963	29.458	0.040	0.040	0.000	0.000	0.000	0.000
144	A	264	THR	0	-0.025	-0.010	32.181	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	265	ASP	-1	-0.749	-0.873	33.361	-0.051	-0.051	0.000	0.000	0.000	0.000
146	A	266	LEU	0	-0.019	-0.006	33.094	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	267	ARG	1	0.791	0.894	27.308	0.119	0.119	0.000	0.000	0.000	0.000
148	A	268	PHE	0	0.003	-0.007	32.042	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	269	ILE	0	0.034	0.008	34.726	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	270	ALA	0	0.016	0.022	32.127	0.000	0.000	0.000	0.000	0.000	0.000
151	A	271	GLU	-1	-0.727	-0.862	28.540	-0.129	-0.129	0.000	0.000	0.000	0.000
152	A	272	LEU	0	-0.035	-0.015	32.831	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	273	THR	0	-0.001	-0.009	35.790	0.004	0.004	0.000	0.000	0.000	0.000
154	A	274	ILE	0	-0.017	0.003	29.741	0.001	0.001	0.000	0.000	0.000	0.000
155	A	275	VAL	0	0.018	0.001	32.302	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	276	GLY	0	0.028	0.017	34.644	0.002	0.002	0.000	0.000	0.000	0.000
157	A	277	ILE	0	-0.062	-0.013	37.817	0.003	0.003	0.000	0.000	0.000	0.000
158	A	278	PHE	0	-0.049	-0.024	39.583	0.005	0.005	0.000	0.000	0.000	0.000
159	A	279	THR	0	0.007	-0.041	40.476	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	280	ASP	-1	-0.767	-0.879	38.957	-0.069	-0.069	0.000	0.000	0.000	0.000
161	A	281	LYS	1	0.940	0.962	40.417	0.044	0.044	0.000	0.000	0.000	0.000
162	A	282	GLU	-1	-0.835	-0.885	43.588	-0.047	-0.047	0.000	0.000	0.000	0.000
163	A	283	GLY	0	0.057	0.025	39.752	0.002	0.002	0.000	0.000	0.000	0.000
164	A	284	LEU	0	0.005	0.005	35.864	0.001	0.001	0.000	0.000	0.000	0.000
165	A	285	SER	0	0.011	0.006	39.025	0.003	0.003	0.000	0.000	0.000	0.000
166	A	286	LEU	0	-0.015	0.004	41.128	0.003	0.003	0.000	0.000	0.000	0.000
167	A	287	ILE	0	0.030	0.009	34.957	0.002	0.002	0.000	0.000	0.000	0.000
168	A	288	TYR	0	0.021	0.017	38.039	0.004	0.004	0.000	0.000	0.000	0.000
169	A	289	GLU	-1	-0.861	-0.918	39.280	-0.029	-0.029	0.000	0.000	0.000	0.000
170	A	290	GLN	0	-0.041	-0.015	38.585	0.005	0.005	0.000	0.000	0.000	0.000
171	A	291	LEU	0	0.000	-0.004	33.371	0.003	0.003	0.000	0.000	0.000	0.000
172	A	292	LYS	1	0.936	0.969	37.389	0.030	0.030	0.000	0.000	0.000	0.000
173	A	293	ASN	0	-0.045	-0.028	40.287	0.005	0.005	0.000	0.000	0.000	0.000
174	A	294	ILE	0	-0.029	-0.018	34.940	0.003	0.003	0.000	0.000	0.000	0.000
175	A	295	ILE	0	-0.025	-0.017	35.605	0.003	0.003	0.000	0.000	0.000	0.000
176	A	296	ASN	0	-0.009	-0.004	38.423	0.004	0.004	0.000	0.000	0.000	0.000
177	A	297	ALA	0	-0.001	0.015	40.037	0.002	0.002	0.000	0.000	0.000	0.000
178	A	298	ASP	-1	-0.795	-0.833	35.222	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	299	ARG	1	0.826	0.913	37.445	0.012	0.012	0.000	0.000	0.000	0.000
180	A	300	GLU	-1	-0.863	-0.936	38.895	0.003	0.003	0.000	0.000	0.000	0.000
181	A	301	SER	0	0.010	-0.004	38.204	0.003	0.003	0.000	0.000	0.000	0.000
182	A	302	HIS	1	0.792	0.894	33.655	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	303	THR	0	0.011	0.003	34.598	0.001	0.001	0.000	0.000	0.000	0.000
184	A	304	HIS	1	0.832	0.884	34.403	0.014	0.014	0.000	0.000	0.000	0.000
185	A	305	VAL	0	0.078	0.045	28.689	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	306	SER	0	0.015	0.008	28.290	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	307	VAL	0	-0.023	-0.015	29.015	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	308	VAL	0	0.051	0.029	29.152	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	309	ILE	0	0.005	0.008	23.894	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	310	SER	0	-0.027	-0.010	25.402	-0.014	-0.014	0.000	0.000	0.000	0.000
191	A	311	PHE	0	0.014	0.000	26.788	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	312	CYS	0	-0.015	-0.018	25.168	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	313	ARG	1	0.905	0.947	19.731	0.075	0.075	0.000	0.000	0.000	0.000
194	A	314	HIS	0	-0.033	-0.006	22.802	-0.026	-0.026	0.000	0.000	0.000	0.000
195	A	315	CYS	0	0.002	0.014	25.397	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	316	GLY	0	0.018	0.023	26.796	0.005	0.005	0.000	0.000	0.000	0.000
197	A	317	ASP	-1	-0.716	-0.831	23.550	-0.155	-0.155	0.000	0.000	0.000	0.000
198	A	318	ASP	-1	-0.803	-0.907	25.574	-0.133	-0.133	0.000	0.000	0.000	0.000
199	A	319	ILE	0	-0.051	-0.021	28.753	0.009	0.009	0.000	0.000	0.000	0.000
200	A	320	ALA	0	-0.044	-0.034	29.107	0.008	0.008	0.000	0.000	0.000	0.000
201	A	321	GLY	0	0.049	0.044	27.913	0.006	0.006	0.000	0.000	0.000	0.000
202	A	322	LEU	0	-0.102	-0.039	23.983	0.002	0.002	0.000	0.000	0.000	0.000
203	A	323	VAL	0	0.032	0.003	19.905	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	324	PRO	0	0.003	0.001	18.076	0.009	0.009	0.000	0.000	0.000	0.000
205	A	325	ARG	1	0.875	0.916	16.601	-0.021	-0.021	0.000	0.000	0.000	0.000
206	A	326	LYS	1	0.905	0.953	10.848	0.123	0.123	0.000	0.000	0.000	0.000
207	A	327	VAL	0	-0.002	0.003	13.094	-0.057	-0.057	0.000	0.000	0.000	0.000
208	A	328	LYS	1	0.852	0.907	14.779	0.057	0.057	0.000	0.000	0.000	0.000
209	A	329	SER	0	-0.037	-0.027	11.681	0.005	0.005	0.000	0.000	0.000	0.000
210	A	330	ALA	0	-0.012	-0.010	10.109	-0.037	-0.037	0.000	0.000	0.000	0.000
211	A	331	ALA	0	-0.019	-0.014	11.163	-0.087	-0.087	0.000	0.000	0.000	0.000
212	A	332	GLU	-1	-0.913	-0.941	14.054	-0.226	-0.226	0.000	0.000	0.000	0.000
213	A	333	LYS	1	0.798	0.886	5.811	-0.047	-0.047	0.000	0.000	0.000	0.000
214	A	334	PHE	0	-0.057	-0.047	4.334	-0.444	-0.328	-0.001	-0.008	-0.107	0.000
215	A	335	ASN	0	-0.037	-0.019	9.743	-0.019	-0.019	0.000	0.000	0.000	0.000
216	A	336	LEU	0	-0.040	0.008	10.054	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	337	SER	0	0.068	0.019	14.074	0.059	0.059	0.000	0.000	0.000	0.000
218	A	338	PHE	0	0.003	0.005	13.613	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	339	PRO	0	-0.002	0.009	18.606	0.022	0.022	0.000	0.000	0.000	0.000
220	A	340	PRO	0	-0.013	0.024	22.232	0.007	0.007	0.000	0.000	0.000	0.000
221	A	341	SER	0	0.008	-0.005	25.220	0.003	0.003	0.000	0.000	0.000	0.000
222	A	342	GLU	-1	-0.870	-0.943	27.511	-0.131	-0.131	0.000	0.000	0.000	0.000
223	A	343	ILE	0	-0.032	-0.001	30.091	0.007	0.007	0.000	0.000	0.000	0.000
224	A	344	ILE	0	-0.051	-0.023	32.159	0.009	0.009	0.000	0.000	0.000	0.000
225	A	345	SER	0	-0.031	-0.036	32.805	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	346	PRO	0	0.096	0.030	32.175	0.003	0.003	0.000	0.000	0.000	0.000
227	A	347	GLU	-1	-0.839	-0.904	34.088	-0.061	-0.061	0.000	0.000	0.000	0.000
228	A	348	LYS	1	0.824	0.906	36.541	0.070	0.070	0.000	0.000	0.000	0.000
229	A	349	GLN	0	-0.031	-0.020	29.581	0.005	0.005	0.000	0.000	0.000	0.000
230	A	350	GLN	0	-0.003	-0.006	32.966	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	351	PRO	0	-0.022	-0.018	34.765	0.004	0.004	0.000	0.000	0.000	0.000
232	A	352	PHE	0	0.026	0.008	32.970	0.004	0.004	0.000	0.000	0.000	0.000
233	A	353	GLN	0	0.009	-0.002	28.337	0.008	0.008	0.000	0.000	0.000	0.000
234	A	354	ASN	0	0.004	0.009	31.900	0.004	0.004	0.000	0.000	0.000	0.000
235	A	355	LEU	0	-0.018	0.004	34.939	0.004	0.004	0.000	0.000	0.000	0.000
236	A	356	LEU	0	0.013	-0.005	28.755	0.004	0.004	0.000	0.000	0.000	0.000
237	A	357	LYS	1	0.865	0.940	26.785	0.048	0.048	0.000	0.000	0.000	0.000
238	A	358	GLU	-1	-0.840	-0.900	32.034	-0.012	-0.012	0.000	0.000	0.000	0.000
239	A	359	TYR	0	-0.037	-0.059	30.993	0.005	0.005	0.000	0.000	0.000	0.000
240	A	360	PHE	0	0.021	0.005	26.282	0.004	0.004	0.000	0.000	0.000	0.000
241	A	361	THR	0	-0.031	-0.024	30.912	0.008	0.008	0.000	0.000	0.000	0.000
242	A	362	SER	0	-0.015	-0.011	33.653	0.006	0.006	0.000	0.000	0.000	0.000
243	A	363	LEU	0	-0.005	-0.003	28.748	0.003	0.003	0.000	0.000	0.000	0.000
244	A	364	THR	0	0.010	0.000	30.280	0.008	0.008	0.000	0.000	0.000	0.000
245	A	365	LYS	1	0.891	0.950	31.993	0.001	0.001	0.000	0.000	0.000	0.000
246	A	366	HIS	0	-0.032	-0.007	34.422	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	367	LEU	0	0.026	0.014	27.751	0.003	0.003	0.000	0.000	0.000	0.000
248	A	368	LYS	1	0.937	0.968	32.099	-0.022	-0.022	0.000	0.000	0.000	0.000
249	A	369	ARG	1	0.826	0.908	34.093	-0.017	-0.017	0.000	0.000	0.000	0.000
250	A	370	ASP	-1	-0.743	-0.874	34.095	0.028	0.028	0.000	0.000	0.000	0.000
251	A	371	HIS	0	0.025	0.041	29.970	0.003	0.003	0.000	0.000	0.000	0.000
252	A	372	ARG	1	0.880	0.926	33.553	-0.030	-0.030	0.000	0.000	0.000	0.000
253	A	373	GLU	-1	-0.853	-0.919	36.930	0.024	0.024	0.000	0.000	0.000	0.000
254	A	374	LEU	0	0.045	0.047	32.353	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	375	GLN	0	0.057	0.023	32.117	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	376	ASN	0	-0.029	-0.012	36.614	0.001	0.001	0.000	0.000	0.000	0.000
257	A	377	THR	0	0.010	0.000	39.146	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	378	GLU	-1	-0.813	-0.869	34.034	0.065	0.065	0.000	0.000	0.000	0.000
259	A	379	ARG	1	0.837	0.902	35.240	-0.053	-0.053	0.000	0.000	0.000	0.000
260	A	380	GLN	0	-0.001	0.018	40.974	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	381	ASN	0	0.079	0.022	40.377	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	382	ARG	1	0.879	0.926	34.708	-0.060	-0.060	0.000	0.000	0.000	0.000
263	A	383	ARG	1	0.914	0.962	42.468	-0.032	-0.032	0.000	0.000	0.000	0.000
264	A	384	ILE	0	0.004	-0.004	45.824	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	385	LEU	0	-0.022	0.014	41.363	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	386	HIS	0	0.053	0.021	44.154	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	387	SER	0	-0.087	-0.037	47.790	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	388	LYS	1	0.935	0.940	50.673	-0.025	-0.025	0.000	0.000	0.000	0.000
269	A	389	GLY	0	0.037	0.056	48.013	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	390	GLU	-1	-0.924	-0.974	43.207	0.042	0.042	0.000	0.000	0.000	0.000
271	A	391	LEU	0	-0.027	-0.014	45.208	0.000	0.000	0.000	0.000	0.000	0.000
272	A	392	SER	0	0.010	0.024	42.104	0.000	0.000	0.000	0.000	0.000	0.000
273	A	393	GLU	-1	-0.939	-0.986	43.836	0.030	0.030	0.000	0.000	0.000	0.000
274	A	394	ASP	-1	-0.856	-0.935	44.030	0.029	0.029	0.000	0.000	0.000	0.000
275	A	395	ARG	1	0.922	0.945	42.860	-0.030	-0.030	0.000	0.000	0.000	0.000
276	A	396	HIS	0	-0.078	-0.037	36.796	0.002	0.002	0.000	0.000	0.000	0.000
277	A	397	LYS	1	0.928	0.963	38.504	-0.035	-0.035	0.000	0.000	0.000	0.000
278	A	398	GLN	0	0.008	0.015	38.612	0.000	0.000	0.000	0.000	0.000	0.000
279	A	399	TYR	0	-0.063	-0.059	33.291	0.001	0.001	0.000	0.000	0.000	0.000
280	A	400	GLU	-1	-0.849	-0.918	34.369	0.053	0.053	0.000	0.000	0.000	0.000
281	A	401	GLU	-1	-0.937	-0.969	33.935	0.030	0.030	0.000	0.000	0.000	0.000
282	A	402	PHE	0	-0.010	-0.001	34.945	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	403	ALA	0	0.021	0.015	31.296	0.001	0.001	0.000	0.000	0.000	0.000
284	A	404	MET	0	-0.025	-0.002	28.020	0.003	0.003	0.000	0.000	0.000	0.000
285	A	405	SER	0	-0.041	-0.040	30.212	0.000	0.000	0.000	0.000	0.000	0.000
286	A	406	TYR	0	0.023	-0.008	28.571	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	407	GLN	0	0.035	0.012	24.497	0.001	0.001	0.000	0.000	0.000	0.000
288	A	408	LYS	1	0.908	0.953	26.156	-0.036	-0.036	0.000	0.000	0.000	0.000
289	A	409	LEU	0	0.011	0.025	27.556	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	410	LEU	0	0.046	0.034	24.306	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	411	ALA	0	0.020	0.016	22.882	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	412	ASN	0	-0.088	-0.061	23.058	-0.016	-0.016	0.000	0.000	0.000	0.000
293	A	413	SER	0	0.005	-0.023	25.088	-0.011	-0.011	0.000	0.000	0.000	0.000
294	A	414	GLN	0	0.017	-0.006	20.569	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	415	SER	0	-0.014	-0.008	20.535	-0.013	-0.013	0.000	0.000	0.000	0.000
296	A	416	LEU	0	-0.044	-0.015	21.610	-0.018	-0.018	0.000	0.000	0.000	0.000
297	A	417	ALA	0	0.028	0.007	22.410	-0.010	-0.010	0.000	0.000	0.000	0.000
298	A	418	ASP	-1	-0.836	-0.907	16.689	-0.063	-0.063	0.000	0.000	0.000	0.000
299	A	419	LEU	0	-0.014	-0.015	20.047	-0.020	-0.020	0.000	0.000	0.000	0.000
300	A	420	LEU	0	-0.009	-0.006	21.903	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	421	ASP	-1	-0.785	-0.864	20.754	-0.056	-0.056	0.000	0.000	0.000	0.000
302	A	422	GLU	-1	-0.854	-0.894	22.472	-0.016	-0.016	0.000	0.000	0.000	0.000
303	A	423	ASN	0	-0.010	-0.003	23.023	0.011	0.011	0.000	0.000	0.000	0.000
304	A	424	MET	0	0.018	0.014	21.326	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	425	PRO	0	-0.077	-0.040	25.014	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	426	ASP	-1	-0.832	-0.915	27.238	0.077	0.077	0.000	0.000	0.000	0.000
307	A	427	LEU	0	-0.070	-0.043	26.847	-0.009	-0.009	0.000	0.000	0.000	0.000
308	A	428	PRO	0	0.006	0.012	28.851	0.006	0.006	0.000	0.000	0.000	0.000

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