FMO DATABASE

FMODB ID: G66Q1

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:

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	308
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4518236.173366
FMO2-HF: Nuclear repulsion	4393376.484222
FMO2-HF: Total energy	-124859.689144
FMO2-MP2: Total energy	-125227.64085

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.
-5.777	-0.77	0.126	-1.899	-3.236	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 : 0.054 / q_NPA : 0.029

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	-0.810	-0.896	3.229	-2.928	-0.254	0.074	-1.016	-1.733	0.003
4	A	124	LYS	1	0.968	0.992	2.994	1.096	2.266	0.039	-0.435	-0.775	0.000
5	A	125	GLU	-1	-0.909	-0.958	3.558	-4.622	-3.559	0.014	-0.444	-0.633	-0.002
6	A	126	GLU	-1	-0.928	-0.970	6.146	0.584	0.584	0.000	0.000	0.000	0.000
7	A	127	SER	0	-0.041	-0.018	7.384	0.361	0.361	0.000	0.000	0.000	0.000
8	A	128	ILE	0	-0.007	-0.010	6.949	0.185	0.185	0.000	0.000	0.000	0.000
9	A	129	GLN	0	-0.010	-0.004	10.337	0.143	0.143	0.000	0.000	0.000	0.000
10	A	130	LEU	0	-0.015	-0.001	12.350	0.125	0.125	0.000	0.000	0.000	0.000
11	A	131	HIS	0	-0.047	-0.049	13.388	0.035	0.035	0.000	0.000	0.000	0.000
12	A	132	GLN	0	-0.029	-0.019	14.378	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	133	GLU	-1	-0.887	-0.939	15.793	-0.300	-0.300	0.000	0.000	0.000	0.000
14	A	134	ALA	0	-0.082	-0.043	18.056	0.048	0.048	0.000	0.000	0.000	0.000
15	A	135	TRP	0	0.028	0.004	18.184	0.056	0.056	0.000	0.000	0.000	0.000
16	A	136	GLU	-1	-0.894	-0.917	19.143	-0.267	-0.267	0.000	0.000	0.000	0.000
17	A	137	ARG	1	0.811	0.897	20.343	0.211	0.211	0.000	0.000	0.000	0.000
18	A	138	HIS	0	0.016	0.017	23.690	0.023	0.023	0.000	0.000	0.000	0.000
19	A	139	HIS	0	0.035	-0.009	22.780	0.029	0.029	0.000	0.000	0.000	0.000
20	A	140	LEU	0	0.018	0.021	26.393	0.014	0.014	0.000	0.000	0.000	0.000
21	A	141	ARG	1	0.732	0.824	26.679	0.132	0.132	0.000	0.000	0.000	0.000
22	A	142	LYS	1	0.838	0.908	29.131	0.135	0.135	0.000	0.000	0.000	0.000
23	A	143	GLU	-1	-0.953	-0.962	30.861	-0.104	-0.104	0.000	0.000	0.000	0.000
24	A	144	LEU	0	-0.030	-0.036	31.982	0.009	0.009	0.000	0.000	0.000	0.000
25	A	145	ARG	1	0.789	0.881	34.029	0.079	0.079	0.000	0.000	0.000	0.000
26	A	146	SER	0	-0.051	-0.011	35.495	0.008	0.008	0.000	0.000	0.000	0.000
27	A	147	LYS	1	0.951	0.960	37.100	0.074	0.074	0.000	0.000	0.000	0.000
28	A	148	ASN	0	0.002	0.000	37.465	0.007	0.007	0.000	0.000	0.000	0.000
29	A	149	GLN	0	-0.002	-0.001	38.856	0.005	0.005	0.000	0.000	0.000	0.000
30	A	150	ASN	0	-0.016	-0.009	41.563	0.002	0.002	0.000	0.000	0.000	0.000
31	A	151	ALA	0	-0.003	0.013	43.403	0.002	0.002	0.000	0.000	0.000	0.000
32	A	152	PRO	0	-0.062	-0.035	44.892	0.002	0.002	0.000	0.000	0.000	0.000
33	A	153	ASP	-1	-0.896	-0.950	48.188	-0.044	-0.044	0.000	0.000	0.000	0.000
34	A	154	SER	0	-0.046	-0.013	46.460	0.000	0.000	0.000	0.000	0.000	0.000
35	A	155	ARG	1	0.840	0.937	46.314	0.043	0.043	0.000	0.000	0.000	0.000
36	A	156	PRO	0	-0.037	-0.013	48.638	0.001	0.001	0.000	0.000	0.000	0.000
37	A	157	GLU	-1	-0.882	-0.944	51.602	-0.032	-0.032	0.000	0.000	0.000	0.000
38	A	158	GLU	-1	-0.902	-0.962	55.397	-0.027	-0.027	0.000	0.000	0.000	0.000
39	A	159	ASN	0	0.016	0.004	56.898	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	160	PHE	0	-0.016	-0.010	48.734	0.000	0.000	0.000	0.000	0.000	0.000
41	A	161	PHE	0	0.012	-0.010	51.000	0.000	0.000	0.000	0.000	0.000	0.000
42	A	162	SER	0	-0.064	-0.028	55.052	0.001	0.001	0.000	0.000	0.000	0.000
43	A	163	ARG	1	0.922	0.967	54.807	0.032	0.032	0.000	0.000	0.000	0.000
44	A	164	LEU	0	-0.022	0.027	50.160	0.000	0.000	0.000	0.000	0.000	0.000
45	A	165	ASP	-1	-0.755	-0.848	53.393	-0.027	-0.027	0.000	0.000	0.000	0.000
46	A	166	SER	0	0.050	0.013	54.162	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	167	SER	0	-0.092	-0.051	55.453	0.001	0.001	0.000	0.000	0.000	0.000
48	A	168	ILE	0	0.107	0.047	55.656	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	169	LYS	1	0.945	0.980	55.474	0.019	0.019	0.000	0.000	0.000	0.000
50	A	170	LYS	1	0.915	0.950	51.647	0.029	0.029	0.000	0.000	0.000	0.000
51	A	171	ASN	0	0.042	0.012	50.909	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	172	THR	0	-0.011	-0.011	50.902	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	173	ALA	0	-0.041	-0.028	49.768	0.000	0.000	0.000	0.000	0.000	0.000
54	A	174	PHE	0	-0.010	-0.008	43.505	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	175	VAL	0	0.072	0.028	46.135	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	176	LYS	1	0.946	0.992	46.922	0.023	0.023	0.000	0.000	0.000	0.000
57	A	177	LYS	1	0.882	0.937	43.059	0.036	0.036	0.000	0.000	0.000	0.000
58	A	178	LEU	0	-0.002	0.007	42.002	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	179	LYS	1	0.786	0.886	42.082	0.026	0.026	0.000	0.000	0.000	0.000
60	A	180	THR	0	-0.091	-0.045	39.672	0.002	0.002	0.000	0.000	0.000	0.000
61	A	181	ILE	0	0.031	0.032	35.859	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	182	THR	0	-0.010	-0.018	33.160	0.000	0.000	0.000	0.000	0.000	0.000
63	A	183	GLU	-1	-0.764	-0.834	28.371	-0.098	-0.098	0.000	0.000	0.000	0.000
64	A	184	GLN	0	0.039	0.012	29.414	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	185	GLN	0	-0.016	-0.016	32.741	0.003	0.003	0.000	0.000	0.000	0.000
66	A	186	ARG	1	0.912	0.927	30.397	0.100	0.100	0.000	0.000	0.000	0.000
67	A	187	ASP	-1	-0.861	-0.917	33.849	-0.076	-0.076	0.000	0.000	0.000	0.000
68	A	188	SER	0	-0.062	-0.023	36.813	0.004	0.004	0.000	0.000	0.000	0.000
69	A	189	LEU	0	-0.006	-0.022	38.314	0.003	0.003	0.000	0.000	0.000	0.000
70	A	190	SER	0	0.039	0.000	37.746	0.002	0.002	0.000	0.000	0.000	0.000
71	A	191	HIS	0	-0.061	-0.020	40.451	0.002	0.002	0.000	0.000	0.000	0.000
72	A	192	ASP	-1	-0.867	-0.933	42.632	-0.038	-0.038	0.000	0.000	0.000	0.000
73	A	193	PHE	0	-0.013	-0.007	43.146	0.002	0.002	0.000	0.000	0.000	0.000
74	A	194	ASN	0	-0.051	-0.044	42.016	0.002	0.002	0.000	0.000	0.000	0.000
75	A	195	GLY	0	0.045	0.031	45.921	0.001	0.001	0.000	0.000	0.000	0.000
76	A	196	LEU	0	-0.064	-0.022	48.096	0.002	0.002	0.000	0.000	0.000	0.000
77	A	197	ASN	0	-0.002	0.011	50.350	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	198	LEU	0	0.007	-0.024	47.504	0.001	0.001	0.000	0.000	0.000	0.000
79	A	199	SER	0	0.008	-0.012	51.667	0.000	0.000	0.000	0.000	0.000	0.000
80	A	200	LYS	1	0.918	0.957	53.990	0.025	0.025	0.000	0.000	0.000	0.000
81	A	201	TYR	0	-0.017	0.000	51.994	0.001	0.001	0.000	0.000	0.000	0.000
82	A	202	ILE	0	0.005	0.021	49.234	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	203	ALA	0	0.032	0.020	49.756	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	204	GLU	-1	-0.847	-0.938	50.734	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	205	ALA	0	0.000	-0.007	46.807	0.000	0.000	0.000	0.000	0.000	0.000
86	A	206	VAL	0	-0.021	-0.013	45.882	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	207	ALA	0	-0.001	0.008	45.767	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	208	SER	0	-0.048	-0.057	45.096	0.001	0.001	0.000	0.000	0.000	0.000
89	A	209	ILE	0	0.008	0.004	40.617	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	210	VAL	0	-0.028	0.000	41.364	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	211	GLU	-1	-0.831	-0.891	42.361	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	212	ALA	0	-0.008	0.005	39.880	0.001	0.001	0.000	0.000	0.000	0.000
93	A	213	LYS	1	0.897	0.944	38.122	0.023	0.023	0.000	0.000	0.000	0.000
94	A	214	LEU	0	0.003	0.019	34.176	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	215	LYS	1	0.869	0.913	30.272	0.058	0.058	0.000	0.000	0.000	0.000
96	A	216	ILE	0	0.015	-0.008	26.122	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	217	SER	0	0.024	0.000	26.301	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	218	ASP	-1	-0.764	-0.868	27.778	-0.067	-0.067	0.000	0.000	0.000	0.000
99	A	219	VAL	0	-0.010	-0.006	30.644	0.002	0.002	0.000	0.000	0.000	0.000
100	A	220	ASN	0	0.077	0.038	26.698	0.008	0.008	0.000	0.000	0.000	0.000
101	A	221	CYS	0	-0.017	0.016	30.889	0.002	0.002	0.000	0.000	0.000	0.000
102	A	222	ALA	0	0.029	0.019	33.345	0.003	0.003	0.000	0.000	0.000	0.000
103	A	223	VAL	0	0.042	0.022	33.399	0.004	0.004	0.000	0.000	0.000	0.000
104	A	224	HIS	0	0.002	0.001	33.701	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	225	LEU	0	0.009	-0.005	35.575	0.003	0.003	0.000	0.000	0.000	0.000
106	A	226	CYS	0	-0.056	-0.029	38.525	0.004	0.004	0.000	0.000	0.000	0.000
107	A	227	SER	0	0.017	-0.001	37.044	0.002	0.002	0.000	0.000	0.000	0.000
108	A	228	LEU	0	-0.029	0.001	39.133	0.002	0.002	0.000	0.000	0.000	0.000
109	A	229	PHE	0	0.002	-0.012	41.525	0.003	0.003	0.000	0.000	0.000	0.000
110	A	230	HIS	0	-0.012	0.000	42.070	0.004	0.004	0.000	0.000	0.000	0.000
111	A	231	GLN	0	0.031	0.004	38.622	0.002	0.002	0.000	0.000	0.000	0.000
112	A	232	ARG	1	0.842	0.954	44.233	0.046	0.046	0.000	0.000	0.000	0.000
113	A	233	TYR	0	0.046	0.003	47.215	0.002	0.002	0.000	0.000	0.000	0.000
114	A	234	ALA	0	0.038	0.015	48.391	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	235	ASP	-1	-0.888	-0.939	50.256	-0.033	-0.033	0.000	0.000	0.000	0.000
116	A	236	PHE	0	-0.022	-0.009	42.408	0.001	0.001	0.000	0.000	0.000	0.000
117	A	237	ALA	0	0.062	0.037	45.039	0.001	0.001	0.000	0.000	0.000	0.000
118	A	238	PRO	0	0.048	0.016	46.307	0.000	0.000	0.000	0.000	0.000	0.000
119	A	239	SER	0	-0.002	-0.006	49.245	0.002	0.002	0.000	0.000	0.000	0.000
120	A	240	LEU	0	0.005	0.000	41.544	0.001	0.001	0.000	0.000	0.000	0.000
121	A	241	LEU	0	-0.019	0.000	44.199	0.001	0.001	0.000	0.000	0.000	0.000
122	A	242	GLN	0	-0.020	-0.022	45.900	0.002	0.002	0.000	0.000	0.000	0.000
123	A	243	VAL	0	0.020	-0.010	47.210	0.002	0.002	0.000	0.000	0.000	0.000
124	A	244	TRP	0	0.006	0.005	39.730	0.002	0.002	0.000	0.000	0.000	0.000
125	A	245	LYS	1	0.930	0.971	45.114	0.033	0.033	0.000	0.000	0.000	0.000
126	A	246	LYS	1	0.980	0.996	47.187	0.024	0.024	0.000	0.000	0.000	0.000
127	A	247	HIS	0	-0.035	0.003	42.143	0.002	0.002	0.000	0.000	0.000	0.000
128	A	248	PHE	0	-0.021	-0.035	40.181	0.001	0.001	0.000	0.000	0.000	0.000
129	A	249	GLU	-1	-0.861	-0.928	45.694	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	250	ALA	0	-0.029	-0.017	48.679	0.001	0.001	0.000	0.000	0.000	0.000
131	A	251	ARG	1	0.814	0.889	42.444	0.022	0.022	0.000	0.000	0.000	0.000
132	A	252	LYS	1	0.807	0.912	46.246	0.023	0.023	0.000	0.000	0.000	0.000
133	A	253	GLU	-1	-0.943	-0.955	48.007	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	254	GLU	-1	-0.831	-0.876	46.118	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	255	LYS	1	0.872	0.913	47.835	0.009	0.009	0.000	0.000	0.000	0.000
136	A	256	THR	0	-0.003	-0.001	44.191	0.001	0.001	0.000	0.000	0.000	0.000
137	A	257	PRO	0	0.011	0.004	40.982	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	258	ASN	0	0.036	0.022	39.686	0.000	0.000	0.000	0.000	0.000	0.000
139	A	259	ILE	0	0.036	0.000	34.798	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	260	THR	0	-0.022	-0.017	34.184	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	261	LYS	1	0.776	0.886	35.022	0.031	0.031	0.000	0.000	0.000	0.000
142	A	262	LEU	0	0.054	0.033	37.043	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	263	ARG	1	0.928	0.972	29.508	0.033	0.033	0.000	0.000	0.000	0.000
144	A	264	THR	0	-0.023	-0.013	32.728	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	265	ASP	-1	-0.741	-0.870	33.748	-0.041	-0.041	0.000	0.000	0.000	0.000
146	A	266	LEU	0	-0.013	0.006	33.319	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	267	ARG	1	0.829	0.914	28.052	0.096	0.096	0.000	0.000	0.000	0.000
148	A	268	PHE	0	-0.002	-0.008	32.295	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	269	ILE	0	0.027	0.003	34.878	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	270	ALA	0	0.014	0.011	32.316	0.000	0.000	0.000	0.000	0.000	0.000
151	A	271	GLU	-1	-0.750	-0.876	29.034	-0.108	-0.108	0.000	0.000	0.000	0.000
152	A	272	LEU	0	-0.030	-0.007	33.291	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	273	THR	0	0.006	-0.001	36.115	0.003	0.003	0.000	0.000	0.000	0.000
154	A	274	ILE	0	0.008	0.015	30.103	0.000	0.000	0.000	0.000	0.000	0.000
155	A	275	VAL	0	-0.010	-0.011	32.979	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	276	GLY	0	0.032	0.008	35.317	0.001	0.001	0.000	0.000	0.000	0.000
157	A	277	ILE	0	-0.082	-0.018	38.461	0.003	0.003	0.000	0.000	0.000	0.000
158	A	278	PHE	0	-0.060	-0.027	39.844	0.004	0.004	0.000	0.000	0.000	0.000
159	A	279	THR	0	0.007	-0.035	40.493	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	280	ASP	-1	-0.747	-0.868	39.034	-0.060	-0.060	0.000	0.000	0.000	0.000
161	A	281	LYS	1	0.943	0.966	40.709	0.038	0.038	0.000	0.000	0.000	0.000
162	A	282	GLU	-1	-0.829	-0.884	43.406	-0.041	-0.041	0.000	0.000	0.000	0.000
163	A	283	GLY	0	0.080	0.030	40.055	0.002	0.002	0.000	0.000	0.000	0.000
164	A	284	LEU	0	0.004	0.003	36.171	0.001	0.001	0.000	0.000	0.000	0.000
165	A	285	SER	0	-0.010	0.001	39.313	0.002	0.002	0.000	0.000	0.000	0.000
166	A	286	LEU	0	-0.028	-0.007	41.058	0.002	0.002	0.000	0.000	0.000	0.000
167	A	287	ILE	0	0.010	0.001	35.175	0.002	0.002	0.000	0.000	0.000	0.000
168	A	288	TYR	0	-0.011	-0.010	38.427	0.004	0.004	0.000	0.000	0.000	0.000
169	A	289	GLU	-1	-0.883	-0.935	39.502	-0.024	-0.024	0.000	0.000	0.000	0.000
170	A	290	GLN	0	-0.012	-0.002	39.027	0.004	0.004	0.000	0.000	0.000	0.000
171	A	291	LEU	0	-0.002	-0.002	33.691	0.002	0.002	0.000	0.000	0.000	0.000
172	A	292	LYS	1	0.973	0.985	37.761	0.025	0.025	0.000	0.000	0.000	0.000
173	A	293	ASN	0	-0.053	-0.024	40.606	0.004	0.004	0.000	0.000	0.000	0.000
174	A	294	ILE	0	0.007	0.013	35.038	0.003	0.003	0.000	0.000	0.000	0.000
175	A	295	ILE	0	0.008	0.006	35.719	0.003	0.003	0.000	0.000	0.000	0.000
176	A	296	ASN	0	-0.047	-0.028	38.412	0.003	0.003	0.000	0.000	0.000	0.000
177	A	297	ALA	0	-0.039	-0.013	40.149	0.002	0.002	0.000	0.000	0.000	0.000
178	A	298	ASP	-1	-0.784	-0.835	35.730	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	299	ARG	1	0.930	0.959	37.720	0.008	0.008	0.000	0.000	0.000	0.000
180	A	300	GLU	-1	-0.883	-0.939	39.289	0.005	0.005	0.000	0.000	0.000	0.000
181	A	301	SER	0	-0.003	-0.008	38.423	0.003	0.003	0.000	0.000	0.000	0.000
182	A	302	HIS	1	0.822	0.914	33.813	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	303	THR	0	0.001	-0.006	34.332	0.001	0.001	0.000	0.000	0.000	0.000
184	A	304	HIS	1	0.830	0.880	34.726	0.011	0.011	0.000	0.000	0.000	0.000
185	A	305	VAL	0	0.082	0.051	28.657	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	306	SER	0	0.013	-0.003	28.397	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	307	VAL	0	-0.025	-0.016	29.052	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	308	VAL	0	0.061	0.031	29.488	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	309	ILE	0	0.009	0.011	24.126	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	310	SER	0	-0.049	-0.015	25.727	-0.012	-0.012	0.000	0.000	0.000	0.000
191	A	311	PHE	0	0.029	0.009	26.816	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	312	CYS	0	-0.002	0.004	25.469	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	313	ARG	1	0.900	0.939	20.157	0.059	0.059	0.000	0.000	0.000	0.000
194	A	314	HIS	0	-0.034	-0.013	23.174	-0.020	-0.020	0.000	0.000	0.000	0.000
195	A	315	CYS	0	0.021	0.018	25.565	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	316	GLY	0	0.026	0.026	26.658	0.003	0.003	0.000	0.000	0.000	0.000
197	A	317	ASP	-1	-0.744	-0.836	23.740	-0.133	-0.133	0.000	0.000	0.000	0.000
198	A	318	ASP	-1	-0.802	-0.906	25.754	-0.113	-0.113	0.000	0.000	0.000	0.000
199	A	319	ILE	0	-0.055	-0.023	29.072	0.007	0.007	0.000	0.000	0.000	0.000
200	A	320	ALA	0	-0.044	-0.032	29.133	0.006	0.006	0.000	0.000	0.000	0.000
201	A	321	GLY	0	0.057	0.047	28.378	0.005	0.005	0.000	0.000	0.000	0.000
202	A	322	LEU	0	-0.103	-0.053	24.296	0.000	0.000	0.000	0.000	0.000	0.000
203	A	323	VAL	0	0.034	0.003	20.284	-0.013	-0.013	0.000	0.000	0.000	0.000
204	A	324	PRO	0	-0.003	0.004	18.424	0.007	0.007	0.000	0.000	0.000	0.000
205	A	325	ARG	1	0.894	0.926	16.434	-0.017	-0.017	0.000	0.000	0.000	0.000
206	A	326	LYS	1	0.946	0.984	12.695	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	327	VAL	0	0.012	0.015	13.443	-0.048	-0.048	0.000	0.000	0.000	0.000
208	A	328	LYS	1	0.863	0.920	15.139	0.053	0.053	0.000	0.000	0.000	0.000
209	A	329	SER	0	-0.025	-0.034	12.164	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	330	ALA	0	-0.031	-0.018	10.367	-0.038	-0.038	0.000	0.000	0.000	0.000
211	A	331	ALA	0	-0.033	-0.018	11.382	-0.087	-0.087	0.000	0.000	0.000	0.000
212	A	332	GLU	-1	-0.920	-0.951	13.953	-0.220	-0.220	0.000	0.000	0.000	0.000
213	A	333	LYS	1	0.788	0.885	5.583	0.104	0.104	0.000	0.000	0.000	0.000
214	A	334	PHE	0	-0.060	-0.051	4.595	-0.368	-0.268	-0.001	-0.004	-0.095	0.000
215	A	335	ASN	0	-0.030	-0.002	10.007	0.016	0.016	0.000	0.000	0.000	0.000
216	A	336	LEU	0	-0.023	0.011	10.507	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	337	SER	0	0.059	0.019	14.443	0.049	0.049	0.000	0.000	0.000	0.000
218	A	338	PHE	0	0.001	-0.008	13.651	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	339	PRO	0	-0.004	0.007	19.051	0.019	0.019	0.000	0.000	0.000	0.000
220	A	340	PRO	0	0.009	0.032	22.562	0.006	0.006	0.000	0.000	0.000	0.000
221	A	341	SER	0	0.017	-0.002	25.498	0.002	0.002	0.000	0.000	0.000	0.000
222	A	342	GLU	-1	-0.886	-0.951	27.874	-0.115	-0.115	0.000	0.000	0.000	0.000
223	A	343	ILE	0	-0.029	0.001	30.299	0.006	0.006	0.000	0.000	0.000	0.000
224	A	344	ILE	0	-0.046	-0.022	32.436	0.008	0.008	0.000	0.000	0.000	0.000
225	A	345	SER	0	-0.042	-0.038	33.088	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	346	PRO	0	0.121	0.037	32.538	0.002	0.002	0.000	0.000	0.000	0.000
227	A	347	GLU	-1	-0.862	-0.915	34.201	-0.053	-0.053	0.000	0.000	0.000	0.000
228	A	348	LYS	1	0.805	0.881	36.964	0.059	0.059	0.000	0.000	0.000	0.000
229	A	349	GLN	0	-0.017	-0.009	29.827	0.004	0.004	0.000	0.000	0.000	0.000
230	A	350	GLN	0	0.003	0.003	33.340	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	351	PRO	0	-0.025	-0.010	35.204	0.003	0.003	0.000	0.000	0.000	0.000
232	A	352	PHE	0	0.020	0.000	33.259	0.004	0.004	0.000	0.000	0.000	0.000
233	A	353	GLN	0	-0.004	-0.005	28.864	0.006	0.006	0.000	0.000	0.000	0.000
234	A	354	ASN	0	-0.005	-0.003	32.230	0.002	0.002	0.000	0.000	0.000	0.000
235	A	355	LEU	0	-0.014	0.005	35.025	0.004	0.004	0.000	0.000	0.000	0.000
236	A	356	LEU	0	0.032	0.016	28.979	0.004	0.004	0.000	0.000	0.000	0.000
237	A	357	LYS	1	0.888	0.939	26.961	0.042	0.042	0.000	0.000	0.000	0.000
238	A	358	GLU	-1	-0.918	-0.935	31.871	-0.012	-0.012	0.000	0.000	0.000	0.000
239	A	359	TYR	0	-0.042	-0.061	31.391	0.005	0.005	0.000	0.000	0.000	0.000
240	A	360	PHE	0	-0.001	-0.004	26.571	0.004	0.004	0.000	0.000	0.000	0.000
241	A	361	THR	0	-0.031	-0.036	31.061	0.007	0.007	0.000	0.000	0.000	0.000
242	A	362	SER	0	-0.029	-0.006	33.504	0.006	0.006	0.000	0.000	0.000	0.000
243	A	363	LEU	0	0.000	-0.006	28.937	0.002	0.002	0.000	0.000	0.000	0.000
244	A	364	THR	0	0.032	0.017	29.388	0.007	0.007	0.000	0.000	0.000	0.000
245	A	365	LYS	1	0.879	0.940	31.871	0.000	0.000	0.000	0.000	0.000	0.000
246	A	366	HIS	0	-0.049	-0.021	34.617	0.000	0.000	0.000	0.000	0.000	0.000
247	A	367	LEU	0	0.038	0.029	27.825	0.002	0.002	0.000	0.000	0.000	0.000
248	A	368	LYS	1	0.932	0.969	32.403	-0.019	-0.019	0.000	0.000	0.000	0.000
249	A	369	ARG	1	0.823	0.914	34.121	-0.015	-0.015	0.000	0.000	0.000	0.000
250	A	370	ASP	-1	-0.754	-0.882	34.181	0.025	0.025	0.000	0.000	0.000	0.000
251	A	371	HIS	0	0.049	0.051	30.168	0.003	0.003	0.000	0.000	0.000	0.000
252	A	372	ARG	1	0.906	0.936	33.756	-0.027	-0.027	0.000	0.000	0.000	0.000
253	A	373	GLU	-1	-0.870	-0.938	37.108	0.023	0.023	0.000	0.000	0.000	0.000
254	A	374	LEU	0	0.050	0.062	32.133	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	375	GLN	0	0.033	-0.005	31.529	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	376	ASN	0	-0.074	-0.050	36.581	0.001	0.001	0.000	0.000	0.000	0.000
257	A	377	THR	0	0.000	-0.013	39.207	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	378	GLU	-1	-0.832	-0.876	33.545	0.060	0.060	0.000	0.000	0.000	0.000
259	A	379	ARG	1	0.835	0.907	35.145	-0.047	-0.047	0.000	0.000	0.000	0.000
260	A	380	GLN	0	0.012	0.019	40.478	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	381	ASN	0	0.076	0.016	40.212	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	382	ARG	1	0.947	0.978	35.114	-0.052	-0.052	0.000	0.000	0.000	0.000
263	A	383	ARG	1	0.932	0.961	42.700	-0.028	-0.028	0.000	0.000	0.000	0.000
264	A	384	ILE	0	-0.001	-0.008	45.781	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	385	LEU	0	-0.003	0.046	41.015	0.000	0.000	0.000	0.000	0.000	0.000
266	A	386	HIS	0	0.018	-0.003	44.308	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	387	SER	0	-0.056	-0.027	47.372	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	388	LYS	1	0.913	0.932	49.774	-0.022	-0.022	0.000	0.000	0.000	0.000
269	A	389	GLY	0	0.034	0.043	47.863	0.000	0.000	0.000	0.000	0.000	0.000
270	A	390	GLU	-1	-0.918	-0.977	43.144	0.039	0.039	0.000	0.000	0.000	0.000
271	A	391	LEU	0	0.004	0.022	45.686	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	392	SER	0	-0.023	-0.008	42.001	0.000	0.000	0.000	0.000	0.000	0.000
273	A	393	GLU	-1	-0.957	-0.978	43.830	0.027	0.027	0.000	0.000	0.000	0.000
274	A	394	ASP	-1	-0.872	-0.946	44.419	0.027	0.027	0.000	0.000	0.000	0.000
275	A	395	ARG	1	0.973	0.963	43.025	-0.029	-0.029	0.000	0.000	0.000	0.000
276	A	396	HIS	0	-0.071	-0.041	36.777	0.003	0.003	0.000	0.000	0.000	0.000
277	A	397	LYS	1	0.963	0.982	38.988	-0.031	-0.031	0.000	0.000	0.000	0.000
278	A	398	GLN	0	0.022	0.043	39.677	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	399	TYR	0	-0.040	-0.054	33.070	0.000	0.000	0.000	0.000	0.000	0.000
280	A	400	GLU	-1	-0.949	-0.978	34.541	0.052	0.052	0.000	0.000	0.000	0.000
281	A	401	GLU	-1	-0.957	-0.970	34.662	0.028	0.028	0.000	0.000	0.000	0.000
282	A	402	PHE	0	-0.036	-0.029	35.381	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	403	ALA	0	0.029	0.012	31.489	0.000	0.000	0.000	0.000	0.000	0.000
284	A	404	MET	0	-0.010	0.011	28.499	0.004	0.004	0.000	0.000	0.000	0.000
285	A	405	SER	0	-0.015	-0.025	30.214	0.002	0.002	0.000	0.000	0.000	0.000
286	A	406	TYR	0	0.056	0.021	28.177	0.000	0.000	0.000	0.000	0.000	0.000
287	A	407	GLN	0	0.043	0.020	24.497	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	408	LYS	1	0.900	0.951	25.946	-0.035	-0.035	0.000	0.000	0.000	0.000
289	A	409	LEU	0	0.000	0.010	27.288	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	410	LEU	0	0.038	0.027	24.196	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	411	ALA	0	0.003	0.012	22.890	0.000	0.000	0.000	0.000	0.000	0.000
292	A	412	ASN	0	-0.043	-0.042	23.066	-0.009	-0.009	0.000	0.000	0.000	0.000
293	A	413	SER	0	-0.001	-0.014	25.354	-0.011	-0.011	0.000	0.000	0.000	0.000
294	A	414	GLN	0	0.034	-0.002	20.573	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	415	SER	0	-0.033	-0.017	20.582	-0.011	-0.011	0.000	0.000	0.000	0.000
296	A	416	LEU	0	-0.042	-0.027	21.654	-0.015	-0.015	0.000	0.000	0.000	0.000
297	A	417	ALA	0	0.036	0.021	22.727	-0.009	-0.009	0.000	0.000	0.000	0.000
298	A	418	ASP	-1	-0.819	-0.897	16.938	-0.045	-0.045	0.000	0.000	0.000	0.000
299	A	419	LEU	0	-0.035	-0.023	20.387	-0.017	-0.017	0.000	0.000	0.000	0.000
300	A	420	LEU	0	-0.014	-0.018	22.060	-0.010	-0.010	0.000	0.000	0.000	0.000
301	A	421	ASP	-1	-0.795	-0.873	20.857	-0.052	-0.052	0.000	0.000	0.000	0.000
302	A	422	GLU	-1	-0.878	-0.905	22.532	-0.015	-0.015	0.000	0.000	0.000	0.000
303	A	423	ASN	0	-0.011	-0.003	22.862	0.011	0.011	0.000	0.000	0.000	0.000
304	A	424	MET	0	0.023	0.020	21.602	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	425	PRO	0	-0.071	-0.040	25.303	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	426	ASP	-1	-0.865	-0.942	27.321	0.069	0.069	0.000	0.000	0.000	0.000
307	A	427	LEU	0	-0.059	-0.025	26.931	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	428	PRO	0	-0.024	0.000	28.431	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)