FMO DATABASE

FMODB ID: JQL59

Calculation Name: 3FHO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FHO

Chain ID: A

ChEMBL ID:

UniProt ID: Q09747

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	340
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4862871.729339
FMO2-HF: Nuclear repulsion	4728040.838081
FMO2-HF: Total energy	-134830.891258
FMO2-MP2: Total energy	-135218.605273

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:12:ALA)

Summations of interaction energy for fragment #1(A:12:ALA)

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.
-15.667	-10.465	9.87	-7.174	-7.895	-0.054

Interaction energy analysis for fragmet #1(A:12:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.017

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	14	ALA	0	-0.012	-0.005	3.861	-0.195	1.852	-0.024	-1.122	-0.901	0.003
4	A	15	ALA	0	0.020	0.011	7.060	-0.049	-0.049	0.000	0.000	0.000	0.000
5	A	16	ALA	0	0.004	0.011	10.708	0.110	0.110	0.000	0.000	0.000	0.000
6	A	139	LYS	1	0.936	0.961	20.004	0.267	0.267	0.000	0.000	0.000	0.000
7	A	140	ILE	0	-0.013	-0.020	18.882	-0.021	-0.021	0.000	0.000	0.000	0.000
8	A	141	GLN	0	-0.031	-0.006	14.482	-0.044	-0.044	0.000	0.000	0.000	0.000
9	A	142	GLU	-1	-0.799	-0.912	15.455	-0.334	-0.334	0.000	0.000	0.000	0.000
10	A	143	LYS	1	0.865	0.933	10.441	0.670	0.670	0.000	0.000	0.000	0.000
11	A	144	ALA	0	0.035	0.027	10.994	-0.038	-0.038	0.000	0.000	0.000	0.000
12	A	145	LEU	0	0.094	0.032	11.789	0.007	0.007	0.000	0.000	0.000	0.000
13	A	146	PRO	0	0.092	0.063	12.556	0.029	0.029	0.000	0.000	0.000	0.000
14	A	147	LEU	0	-0.022	0.028	6.554	0.053	0.053	0.000	0.000	0.000	0.000
15	A	148	LEU	0	-0.051	-0.006	9.399	-0.061	-0.061	0.000	0.000	0.000	0.000
16	A	149	LEU	0	0.027	0.008	11.876	0.070	0.070	0.000	0.000	0.000	0.000
17	A	150	SER	0	-0.057	-0.073	11.038	0.070	0.070	0.000	0.000	0.000	0.000
18	A	151	ASN	0	0.014	0.031	13.030	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	152	PRO	0	0.033	0.001	12.359	0.024	0.024	0.000	0.000	0.000	0.000
20	A	153	PRO	0	0.020	0.020	11.198	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	154	ARG	1	0.917	0.952	6.505	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	155	ASN	0	0.001	0.010	7.185	-0.126	-0.126	0.000	0.000	0.000	0.000
23	A	156	MET	0	-0.012	-0.014	6.529	-0.128	-0.128	0.000	0.000	0.000	0.000
24	A	157	ILE	0	0.011	0.016	5.625	0.445	0.445	0.000	0.000	0.000	0.000
25	A	158	GLY	0	0.003	0.005	7.373	-0.508	-0.508	0.000	0.000	0.000	0.000
26	A	159	GLN	0	-0.001	0.012	10.099	0.136	0.136	0.000	0.000	0.000	0.000
27	A	160	SER	0	-0.029	-0.039	12.849	0.026	0.026	0.000	0.000	0.000	0.000
28	A	161	GLN	0	0.095	0.075	16.230	0.011	0.011	0.000	0.000	0.000	0.000
29	A	162	SER	0	-0.017	0.007	19.841	-0.040	-0.040	0.000	0.000	0.000	0.000
30	A	163	GLY	0	0.133	0.022	21.569	0.024	0.024	0.000	0.000	0.000	0.000
31	A	164	THR	0	-0.073	0.001	21.520	-0.026	-0.026	0.000	0.000	0.000	0.000
32	A	165	GLY	0	-0.002	0.001	21.428	0.015	0.015	0.000	0.000	0.000	0.000
33	A	166	LYS	1	0.846	0.911	16.830	0.417	0.417	0.000	0.000	0.000	0.000
34	A	167	THR	0	0.069	0.015	18.485	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	168	ALA	0	0.017	0.016	20.990	0.009	0.009	0.000	0.000	0.000	0.000
36	A	169	ALA	0	-0.002	0.000	16.187	0.014	0.014	0.000	0.000	0.000	0.000
37	A	170	PHE	0	-0.002	0.006	15.058	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	171	ALA	0	0.035	0.019	18.591	0.014	0.014	0.000	0.000	0.000	0.000
39	A	172	LEU	0	0.069	0.021	19.404	0.016	0.016	0.000	0.000	0.000	0.000
40	A	173	THR	0	-0.074	-0.015	15.199	0.016	0.016	0.000	0.000	0.000	0.000
41	A	174	MET	0	0.020	0.001	17.888	0.028	0.028	0.000	0.000	0.000	0.000
42	A	175	LEU	0	0.008	-0.002	20.357	0.027	0.027	0.000	0.000	0.000	0.000
43	A	176	SER	0	-0.092	-0.035	18.907	0.017	0.017	0.000	0.000	0.000	0.000
44	A	177	ARG	1	0.741	0.843	13.606	0.274	0.274	0.000	0.000	0.000	0.000
45	A	178	VAL	0	-0.075	-0.020	20.346	0.020	0.020	0.000	0.000	0.000	0.000
46	A	179	ASP	-1	-0.852	-0.939	23.677	-0.070	-0.070	0.000	0.000	0.000	0.000
47	A	180	ALA	0	0.015	-0.009	26.852	0.004	0.004	0.000	0.000	0.000	0.000
48	A	181	SER	0	0.001	0.006	30.138	0.005	0.005	0.000	0.000	0.000	0.000
49	A	182	VAL	0	-0.023	-0.004	28.452	0.005	0.005	0.000	0.000	0.000	0.000
50	A	183	PRO	0	0.019	0.017	30.592	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	184	LYS	1	0.933	0.948	28.856	0.052	0.052	0.000	0.000	0.000	0.000
52	A	185	PRO	0	0.019	0.019	26.883	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	186	GLN	0	0.020	-0.007	23.613	0.002	0.002	0.000	0.000	0.000	0.000
54	A	187	ALA	0	0.007	0.021	21.015	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	188	ILE	0	-0.003	0.006	20.469	0.015	0.015	0.000	0.000	0.000	0.000
56	A	189	CYS	0	-0.007	-0.008	19.758	-0.036	-0.036	0.000	0.000	0.000	0.000
57	A	190	LEU	0	-0.039	-0.028	19.358	0.030	0.030	0.000	0.000	0.000	0.000
58	A	191	ALA	0	0.033	0.011	20.243	-0.038	-0.038	0.000	0.000	0.000	0.000
59	A	192	PRO	0	0.026	-0.001	21.702	0.028	0.028	0.000	0.000	0.000	0.000
60	A	193	SER	0	0.063	0.033	23.995	0.022	0.022	0.000	0.000	0.000	0.000
61	A	194	ARG	1	0.989	0.972	27.210	0.113	0.113	0.000	0.000	0.000	0.000
62	A	195	GLU	-1	-0.927	-0.954	29.894	-0.147	-0.147	0.000	0.000	0.000	0.000
63	A	196	LEU	0	0.013	0.024	24.446	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	197	ALA	0	-0.013	-0.013	25.625	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	198	ARG	1	0.904	0.949	26.670	0.130	0.130	0.000	0.000	0.000	0.000
66	A	199	GLN	0	0.044	0.016	26.943	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	200	ILE	0	-0.026	-0.010	21.825	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	201	MET	0	-0.036	-0.008	25.521	0.002	0.002	0.000	0.000	0.000	0.000
69	A	202	ASP	-1	-0.837	-0.924	28.231	-0.146	-0.146	0.000	0.000	0.000	0.000
70	A	203	VAL	0	-0.023	-0.001	24.599	0.002	0.002	0.000	0.000	0.000	0.000
71	A	204	VAL	0	-0.002	-0.013	24.167	0.001	0.001	0.000	0.000	0.000	0.000
72	A	205	THR	0	-0.043	-0.016	26.517	0.011	0.011	0.000	0.000	0.000	0.000
73	A	206	GLU	-1	-0.927	-0.965	30.032	-0.124	-0.124	0.000	0.000	0.000	0.000
74	A	207	MET	0	-0.071	-0.045	24.715	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	208	GLY	0	-0.084	-0.042	28.285	0.002	0.002	0.000	0.000	0.000	0.000
76	A	209	LYS	1	0.953	0.984	28.818	0.111	0.111	0.000	0.000	0.000	0.000
77	A	210	TYR	0	-0.033	-0.035	32.064	0.010	0.010	0.000	0.000	0.000	0.000
78	A	211	THR	0	-0.007	0.027	29.116	0.007	0.007	0.000	0.000	0.000	0.000
79	A	212	GLU	-1	-0.892	-0.942	31.694	-0.072	-0.072	0.000	0.000	0.000	0.000
80	A	213	VAL	0	-0.075	-0.043	26.891	0.002	0.002	0.000	0.000	0.000	0.000
81	A	214	LYS	1	0.994	1.002	30.220	0.086	0.086	0.000	0.000	0.000	0.000
82	A	215	THR	0	-0.044	-0.049	28.116	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	216	ALA	0	0.007	0.021	29.576	0.005	0.005	0.000	0.000	0.000	0.000
84	A	217	PHE	0	-0.012	-0.009	29.233	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	228	LYS	1	0.973	0.960	34.898	0.042	0.042	0.000	0.000	0.000	0.000
86	A	229	ILE	0	-0.069	-0.030	30.782	0.000	0.000	0.000	0.000	0.000	0.000
87	A	230	ASP	-1	-0.923	-0.953	32.437	-0.071	-0.071	0.000	0.000	0.000	0.000
88	A	231	ALA	0	-0.050	-0.029	30.703	0.000	0.000	0.000	0.000	0.000	0.000
89	A	232	GLN	0	0.033	0.037	26.852	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	233	ILE	0	0.031	0.017	23.575	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	234	VAL	0	-0.004	-0.007	24.848	0.012	0.012	0.000	0.000	0.000	0.000
92	A	235	ILE	0	0.027	0.021	24.028	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	236	GLY	0	0.020	-0.008	24.717	0.018	0.018	0.000	0.000	0.000	0.000
94	A	237	THR	0	0.004	0.017	24.778	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	238	PRO	0	0.044	0.006	22.553	0.014	0.014	0.000	0.000	0.000	0.000
96	A	239	GLY	0	0.014	0.007	24.812	0.013	0.013	0.000	0.000	0.000	0.000
97	A	240	THR	0	0.015	0.010	28.437	0.009	0.009	0.000	0.000	0.000	0.000
98	A	241	VAL	0	0.064	0.037	24.345	0.011	0.011	0.000	0.000	0.000	0.000
99	A	242	MET	0	0.017	0.024	24.911	0.016	0.016	0.000	0.000	0.000	0.000
100	A	243	ASP	-1	-0.963	-0.973	27.830	-0.071	-0.071	0.000	0.000	0.000	0.000
101	A	244	LEU	0	-0.016	-0.005	29.784	0.010	0.010	0.000	0.000	0.000	0.000
102	A	245	MET	0	0.027	0.013	24.707	0.004	0.004	0.000	0.000	0.000	0.000
103	A	246	LYS	1	0.937	0.967	29.816	0.075	0.075	0.000	0.000	0.000	0.000
104	A	247	ARG	1	0.846	0.927	32.048	0.073	0.073	0.000	0.000	0.000	0.000
105	A	248	ARG	1	0.917	0.948	32.667	0.034	0.034	0.000	0.000	0.000	0.000
106	A	249	GLN	0	0.007	0.003	33.368	0.000	0.000	0.000	0.000	0.000	0.000
107	A	250	LEU	0	0.003	0.004	27.255	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	251	ASP	-1	-0.932	-0.949	29.201	-0.046	-0.046	0.000	0.000	0.000	0.000
109	A	252	ALA	0	0.068	0.012	24.061	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	253	ARG	1	0.920	0.960	24.102	0.021	0.021	0.000	0.000	0.000	0.000
111	A	254	ASP	-1	-0.885	-0.940	24.405	-0.046	-0.046	0.000	0.000	0.000	0.000
112	A	255	ILE	0	-0.072	-0.018	20.408	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	256	LYS	1	0.892	0.935	18.987	0.099	0.099	0.000	0.000	0.000	0.000
114	A	257	VAL	0	-0.025	-0.011	15.160	-0.020	-0.020	0.000	0.000	0.000	0.000
115	A	258	PHE	0	-0.063	-0.030	15.603	0.029	0.029	0.000	0.000	0.000	0.000
116	A	259	VAL	0	0.016	0.016	14.958	-0.066	-0.066	0.000	0.000	0.000	0.000
117	A	260	LEU	0	-0.045	-0.011	15.219	0.065	0.065	0.000	0.000	0.000	0.000
118	A	261	ASP	-1	-0.816	-0.946	15.562	-0.521	-0.521	0.000	0.000	0.000	0.000
119	A	262	GLU	-1	-0.927	-0.974	17.700	-0.275	-0.275	0.000	0.000	0.000	0.000
120	A	263	ALA	0	0.019	-0.012	14.919	0.040	0.040	0.000	0.000	0.000	0.000
121	A	264	ASP	-1	-0.797	-0.911	16.882	-0.374	-0.374	0.000	0.000	0.000	0.000
122	A	265	ASN	0	0.086	0.045	18.305	0.033	0.033	0.000	0.000	0.000	0.000
123	A	266	MET	0	-0.092	-0.024	19.394	0.041	0.041	0.000	0.000	0.000	0.000
124	A	267	LEU	0	-0.085	-0.050	16.539	0.036	0.036	0.000	0.000	0.000	0.000
125	A	268	ASP	-1	-0.787	-0.887	21.086	-0.201	-0.201	0.000	0.000	0.000	0.000
126	A	269	GLN	0	-0.038	-0.026	24.485	0.018	0.018	0.000	0.000	0.000	0.000
127	A	270	GLN	0	-0.046	-0.051	23.213	0.030	0.030	0.000	0.000	0.000	0.000
128	A	271	GLY	0	0.012	-0.004	23.609	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	272	LEU	0	-0.038	0.026	23.500	0.006	0.006	0.000	0.000	0.000	0.000
130	A	273	GLY	0	0.110	0.059	20.013	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	274	ASP	-1	-0.896	-0.906	20.102	-0.108	-0.108	0.000	0.000	0.000	0.000
132	A	275	GLN	0	-0.028	-0.030	22.531	0.003	0.003	0.000	0.000	0.000	0.000
133	A	276	SER	0	0.022	0.002	18.644	0.011	0.011	0.000	0.000	0.000	0.000
134	A	277	MET	0	-0.020	-0.007	14.692	0.005	0.005	0.000	0.000	0.000	0.000
135	A	278	ARG	1	0.928	0.971	19.060	0.083	0.083	0.000	0.000	0.000	0.000
136	A	279	ILE	0	0.002	-0.014	21.196	0.014	0.014	0.000	0.000	0.000	0.000
137	A	280	LYS	1	0.900	0.963	13.370	0.132	0.132	0.000	0.000	0.000	0.000
138	A	281	HIS	0	-0.059	-0.028	17.317	0.017	0.017	0.000	0.000	0.000	0.000
139	A	282	LEU	0	-0.053	-0.020	20.263	0.019	0.019	0.000	0.000	0.000	0.000
140	A	283	LEU	0	-0.054	-0.005	18.395	0.009	0.009	0.000	0.000	0.000	0.000
141	A	284	PRO	0	0.028	0.023	20.345	0.021	0.021	0.000	0.000	0.000	0.000
142	A	285	ARG	1	0.952	0.972	17.617	-0.164	-0.164	0.000	0.000	0.000	0.000
143	A	286	ASN	0	-0.068	-0.038	15.723	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	287	THR	0	0.016	0.019	15.567	-0.017	-0.017	0.000	0.000	0.000	0.000
145	A	288	GLN	0	0.022	0.036	11.159	0.052	0.052	0.000	0.000	0.000	0.000
146	A	289	ILE	0	-0.028	-0.017	11.140	0.007	0.007	0.000	0.000	0.000	0.000
147	A	290	VAL	0	0.013	-0.010	10.403	-0.167	-0.167	0.000	0.000	0.000	0.000
148	A	291	LEU	0	0.001	0.014	10.350	0.124	0.124	0.000	0.000	0.000	0.000
149	A	292	PHE	0	0.002	-0.016	11.286	-0.190	-0.190	0.000	0.000	0.000	0.000
150	A	293	SER	0	-0.014	-0.025	13.543	0.120	0.120	0.000	0.000	0.000	0.000
151	A	294	ALA	0	0.049	0.043	14.601	-0.078	-0.078	0.000	0.000	0.000	0.000
152	A	295	THR	0	-0.055	-0.027	16.134	-0.031	-0.031	0.000	0.000	0.000	0.000
153	A	296	PHE	0	0.038	0.019	10.772	-0.098	-0.098	0.000	0.000	0.000	0.000
154	A	297	SER	0	-0.031	-0.018	12.667	0.101	0.101	0.000	0.000	0.000	0.000
155	A	298	GLU	-1	-0.839	-0.926	14.130	-0.154	-0.154	0.000	0.000	0.000	0.000
156	A	299	ARG	1	0.977	0.980	14.639	0.103	0.103	0.000	0.000	0.000	0.000
157	A	300	VAL	0	0.049	0.031	13.024	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	301	GLU	-1	-0.891	-0.924	8.178	-0.892	-0.892	0.000	0.000	0.000	0.000
159	A	302	LYS	1	0.925	0.992	10.103	-0.022	-0.022	0.000	0.000	0.000	0.000
160	A	303	TYR	0	-0.121	-0.110	12.322	0.049	0.049	0.000	0.000	0.000	0.000
161	A	304	ALA	0	0.058	0.004	9.455	0.066	0.066	0.000	0.000	0.000	0.000
162	A	305	GLU	-1	-0.833	-0.904	7.455	-0.070	-0.070	0.000	0.000	0.000	0.000
163	A	306	ARG	1	0.870	0.933	8.962	0.264	0.264	0.000	0.000	0.000	0.000
164	A	307	PHE	0	-0.056	-0.041	11.711	0.061	0.061	0.000	0.000	0.000	0.000
165	A	308	ALA	0	0.035	-0.002	7.963	0.070	0.070	0.000	0.000	0.000	0.000
166	A	309	PRO	0	-0.006	0.004	6.904	-0.241	-0.241	0.000	0.000	0.000	0.000
167	A	310	ASN	0	-0.024	-0.012	4.581	0.262	0.372	-0.001	-0.005	-0.103	0.000
168	A	311	ALA	0	0.020	0.034	3.867	-0.195	0.159	0.000	-0.132	-0.222	0.000
169	A	312	ASN	0	0.000	0.003	1.974	-7.095	-7.591	6.843	-3.187	-3.159	-0.032
170	A	313	GLU	-1	-0.852	-0.955	2.349	-10.371	-7.160	3.053	-2.716	-3.547	-0.025
171	A	314	ILE	0	-0.043	-0.015	5.092	0.513	0.489	-0.001	-0.012	0.037	0.000
172	A	315	ARG	1	0.889	0.914	6.836	1.722	1.722	0.000	0.000	0.000	0.000
173	A	316	LEU	0	-0.030	-0.013	9.694	0.090	0.090	0.000	0.000	0.000	0.000
174	A	317	LYS	1	1.001	1.008	11.492	0.232	0.232	0.000	0.000	0.000	0.000
175	A	318	THR	0	0.003	0.000	10.016	0.049	0.049	0.000	0.000	0.000	0.000
176	A	319	GLU	-1	-0.932	-1.008	12.859	-0.235	-0.235	0.000	0.000	0.000	0.000
177	A	320	GLU	-1	-0.784	-0.889	15.488	-0.134	-0.134	0.000	0.000	0.000	0.000
178	A	321	LEU	0	-0.097	-0.017	18.621	0.015	0.015	0.000	0.000	0.000	0.000
179	A	322	SER	0	-0.037	-0.039	20.552	0.003	0.003	0.000	0.000	0.000	0.000
180	A	323	VAL	0	-0.038	-0.019	23.083	0.005	0.005	0.000	0.000	0.000	0.000
181	A	324	GLU	-1	-0.835	-0.909	23.943	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	325	GLY	0	0.059	0.032	25.811	0.007	0.007	0.000	0.000	0.000	0.000
183	A	326	ILE	0	-0.042	-0.011	29.526	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	327	LYS	1	0.911	0.960	31.957	0.044	0.044	0.000	0.000	0.000	0.000
185	A	328	GLN	0	0.015	-0.007	32.807	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	329	LEU	0	-0.004	0.010	37.169	0.003	0.003	0.000	0.000	0.000	0.000
187	A	330	TYR	0	-0.025	-0.009	39.680	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	331	MET	0	0.019	0.018	42.079	0.002	0.002	0.000	0.000	0.000	0.000
189	A	332	ASP	-1	-0.827	-0.944	44.877	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	333	CYS	0	-0.064	-0.021	46.812	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	334	GLN	0	0.028	0.024	49.049	0.001	0.001	0.000	0.000	0.000	0.000
192	A	335	SER	0	-0.016	-0.008	50.482	0.000	0.000	0.000	0.000	0.000	0.000
193	A	336	GLU	-1	-0.821	-0.972	45.921	-0.036	-0.036	0.000	0.000	0.000	0.000
194	A	337	GLU	-1	-0.786	-0.914	47.982	-0.034	-0.034	0.000	0.000	0.000	0.000
195	A	338	HIS	0	0.005	-0.005	49.650	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	339	LYS	1	0.811	0.903	42.178	0.033	0.033	0.000	0.000	0.000	0.000
197	A	340	TYR	0	-0.150	-0.105	45.881	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	341	ASN	0	-0.015	-0.003	47.939	0.000	0.000	0.000	0.000	0.000	0.000
199	A	342	VAL	0	0.040	0.018	46.648	0.000	0.000	0.000	0.000	0.000	0.000
200	A	343	LEU	0	-0.009	-0.016	42.389	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	344	VAL	0	0.025	0.017	46.508	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	345	GLU	-1	-0.975	-0.995	49.355	-0.029	-0.029	0.000	0.000	0.000	0.000
203	A	346	LEU	0	-0.083	-0.027	43.091	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	347	TYR	0	-0.043	-0.005	39.222	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	348	GLY	0	-0.002	0.009	45.177	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	349	LEU	0	0.045	0.020	48.652	0.002	0.002	0.000	0.000	0.000	0.000
207	A	350	LEU	0	0.000	0.014	44.789	0.000	0.000	0.000	0.000	0.000	0.000
208	A	351	THR	0	-0.028	-0.028	42.677	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	352	ILE	0	0.005	-0.004	39.228	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	353	GLY	0	-0.057	-0.025	36.345	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	354	GLN	0	-0.083	-0.057	33.254	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	355	SER	0	-0.020	-0.044	34.571	0.001	0.001	0.000	0.000	0.000	0.000
213	A	356	ILE	0	0.044	0.025	29.520	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	357	ILE	0	0.019	0.023	33.704	0.004	0.004	0.000	0.000	0.000	0.000
215	A	358	PHE	0	0.009	0.019	28.771	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	359	CYS	0	-0.005	-0.007	34.577	0.004	0.004	0.000	0.000	0.000	0.000
217	A	360	LYS	1	0.948	1.006	34.702	0.042	0.042	0.000	0.000	0.000	0.000
218	A	361	LYS	1	0.899	0.941	36.773	0.035	0.035	0.000	0.000	0.000	0.000
219	A	362	LYS	1	0.881	0.944	33.576	0.069	0.069	0.000	0.000	0.000	0.000
220	A	363	ASP	-1	-0.861	-0.924	39.162	-0.049	-0.049	0.000	0.000	0.000	0.000
221	A	364	THR	0	-0.012	-0.019	41.105	0.000	0.000	0.000	0.000	0.000	0.000
222	A	365	ALA	0	0.041	0.018	38.188	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	366	GLU	-1	-0.944	-0.987	40.097	-0.061	-0.061	0.000	0.000	0.000	0.000
224	A	367	GLU	-1	-0.889	-0.875	42.240	-0.039	-0.039	0.000	0.000	0.000	0.000
225	A	368	ILE	0	0.051	-0.010	40.741	0.000	0.000	0.000	0.000	0.000	0.000
226	A	369	ALA	0	-0.015	0.007	41.590	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	370	ARG	1	0.947	0.963	43.069	0.046	0.046	0.000	0.000	0.000	0.000
228	A	371	ARG	1	0.849	0.951	46.061	0.040	0.040	0.000	0.000	0.000	0.000
229	A	372	MET	0	0.059	0.023	42.341	0.000	0.000	0.000	0.000	0.000	0.000
230	A	373	THR	0	-0.050	-0.021	43.908	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	374	ALA	0	-0.048	-0.022	45.991	0.000	0.000	0.000	0.000	0.000	0.000
232	A	375	ASP	-1	-0.911	-0.940	47.510	-0.043	-0.043	0.000	0.000	0.000	0.000
233	A	376	GLY	0	-0.049	-0.018	48.672	0.001	0.001	0.000	0.000	0.000	0.000
234	A	377	HIS	0	-0.032	-0.011	42.664	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	378	THR	0	-0.034	-0.002	40.545	0.000	0.000	0.000	0.000	0.000	0.000
236	A	379	VAL	0	-0.005	-0.011	39.510	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	380	ALA	0	0.031	0.024	35.151	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	381	CYS	0	-0.008	-0.004	36.187	0.001	0.001	0.000	0.000	0.000	0.000
239	A	382	LEU	0	-0.001	0.024	30.353	0.000	0.000	0.000	0.000	0.000	0.000
240	A	383	THR	0	0.119	0.057	34.395	0.002	0.002	0.000	0.000	0.000	0.000
241	A	384	GLY	0	-0.038	-0.069	33.825	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	385	ASN	0	0.014	0.010	33.843	0.001	0.001	0.000	0.000	0.000	0.000
243	A	386	LEU	0	-0.013	-0.022	31.281	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	387	GLU	-1	-0.838	-0.909	30.112	-0.147	-0.147	0.000	0.000	0.000	0.000
245	A	388	GLY	0	0.030	0.016	28.764	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	389	ALA	0	0.045	0.018	29.339	0.009	0.009	0.000	0.000	0.000	0.000
247	A	390	GLN	0	-0.048	-0.020	32.048	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	391	ARG	1	0.822	0.894	28.914	0.121	0.121	0.000	0.000	0.000	0.000
249	A	392	ASP	-1	-0.920	-0.954	27.601	-0.195	-0.195	0.000	0.000	0.000	0.000
250	A	393	ALA	0	-0.007	-0.003	29.786	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	394	ILE	0	-0.015	-0.007	32.324	0.010	0.010	0.000	0.000	0.000	0.000
252	A	395	MET	0	-0.005	-0.011	26.026	0.007	0.007	0.000	0.000	0.000	0.000
253	A	396	ASP	-1	-0.869	-0.935	29.917	-0.171	-0.171	0.000	0.000	0.000	0.000
254	A	397	SER	0	-0.021	-0.008	31.508	0.001	0.001	0.000	0.000	0.000	0.000
255	A	398	PHE	0	-0.013	0.005	30.598	0.008	0.008	0.000	0.000	0.000	0.000
256	A	399	ARG	1	0.943	0.973	23.754	0.210	0.210	0.000	0.000	0.000	0.000
257	A	400	VAL	0	-0.015	0.012	30.987	0.003	0.003	0.000	0.000	0.000	0.000
258	A	401	GLY	0	0.007	-0.003	33.668	0.003	0.003	0.000	0.000	0.000	0.000
259	A	402	THR	0	-0.069	-0.035	36.150	0.004	0.004	0.000	0.000	0.000	0.000
260	A	403	SER	0	0.001	-0.021	36.078	0.007	0.007	0.000	0.000	0.000	0.000
261	A	404	LYS	1	0.911	0.960	36.792	0.084	0.084	0.000	0.000	0.000	0.000
262	A	405	VAL	0	0.031	0.029	36.029	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	406	LEU	0	-0.011	-0.003	30.377	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	407	VAL	0	0.013	0.005	34.076	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	408	THR	0	0.035	0.015	30.412	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	409	THR	0	-0.011	-0.017	33.532	0.003	0.003	0.000	0.000	0.000	0.000
267	A	410	ASN	0	-0.056	-0.017	28.169	0.012	0.012	0.000	0.000	0.000	0.000
268	A	411	VAL	0	0.000	-0.025	27.653	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	412	ILE	0	-0.014	0.016	23.669	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	413	ALA	0	0.020	0.019	21.058	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	414	ARG	1	0.918	0.927	17.128	0.277	0.277	0.000	0.000	0.000	0.000
272	A	415	GLY	0	-0.024	-0.006	20.217	-0.021	-0.021	0.000	0.000	0.000	0.000
273	A	416	ILE	0	-0.049	-0.026	21.479	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	417	ASP	-1	-0.857	-0.930	24.530	-0.112	-0.112	0.000	0.000	0.000	0.000
275	A	418	VAL	0	-0.022	-0.003	24.537	-0.014	-0.014	0.000	0.000	0.000	0.000
276	A	419	SER	0	-0.012	-0.011	24.841	0.018	0.018	0.000	0.000	0.000	0.000
277	A	420	GLN	0	0.016	0.011	26.475	0.017	0.017	0.000	0.000	0.000	0.000
278	A	421	VAL	0	0.061	0.053	29.890	0.012	0.012	0.000	0.000	0.000	0.000
279	A	422	ASN	0	-0.028	-0.011	30.957	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	423	LEU	0	-0.003	-0.008	33.422	0.005	0.005	0.000	0.000	0.000	0.000
281	A	424	VAL	0	0.031	0.031	30.663	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	425	VAL	0	0.012	0.004	34.094	0.006	0.006	0.000	0.000	0.000	0.000
283	A	426	ASN	0	-0.041	-0.053	32.564	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	427	TYR	-1	-0.753	-0.883	36.311	-0.042	-0.042	0.000	0.000	0.000	0.000
285	A	428	ASP	-1	-0.838	-0.922	38.406	-0.028	-0.028	0.000	0.000	0.000	0.000
286	A	429	MET	0	0.006	0.026	34.309	0.003	0.003	0.000	0.000	0.000	0.000
287	A	430	PRO	0	-0.071	-0.031	30.715	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	431	LEU	0	0.022	0.010	32.539	0.004	0.004	0.000	0.000	0.000	0.000
289	A	432	ASH	0	-0.067	-0.030	31.342	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	433	GLN	0	-0.010	-0.007	29.639	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	434	ALA	0	-0.013	0.001	25.204	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	435	GLY	0	-0.009	0.009	25.104	0.009	0.009	0.000	0.000	0.000	0.000
293	A	436	ARG	1	0.865	0.894	24.714	-0.025	-0.025	0.000	0.000	0.000	0.000
294	A	437	PRO	0	0.090	0.023	29.151	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	438	ASP	-1	-0.785	-0.875	27.684	-0.019	-0.019	0.000	0.000	0.000	0.000
296	A	439	PRO	0	0.051	0.029	28.537	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	440	GLN	0	0.013	0.014	22.845	-0.013	-0.013	0.000	0.000	0.000	0.000
298	A	441	THR	0	0.015	-0.011	25.612	-0.011	-0.011	0.000	0.000	0.000	0.000
299	A	442	TYR	0	-0.014	0.001	26.978	-0.011	-0.011	0.000	0.000	0.000	0.000
300	A	443	LEU	0	0.006	0.015	23.049	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	444	HIS	0	-0.035	-0.024	19.639	-0.020	-0.020	0.000	0.000	0.000	0.000
302	A	445	ARG	1	0.872	0.957	24.316	0.053	0.053	0.000	0.000	0.000	0.000
303	A	446	ILE	0	-0.003	0.001	27.024	0.000	0.000	0.000	0.000	0.000	0.000
304	A	447	GLY	0	-0.041	-0.011	24.365	0.002	0.002	0.000	0.000	0.000	0.000
305	A	448	ARG	1	0.880	0.935	23.237	0.072	0.072	0.000	0.000	0.000	0.000
306	A	449	THR	0	0.039	0.027	19.335	-0.014	-0.014	0.000	0.000	0.000	0.000
307	A	450	GLY	0	0.027	0.016	21.636	-0.018	-0.018	0.000	0.000	0.000	0.000
308	A	451	ARG	1	0.842	0.910	22.594	0.144	0.144	0.000	0.000	0.000	0.000
309	A	452	PHE	0	0.056	0.027	20.842	0.013	0.013	0.000	0.000	0.000	0.000
310	A	453	GLY	0	0.058	0.043	24.604	0.001	0.001	0.000	0.000	0.000	0.000
311	A	454	ARG	1	0.837	0.920	27.032	0.107	0.107	0.000	0.000	0.000	0.000
312	A	455	VAL	0	-0.015	-0.007	30.013	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	456	GLY	0	0.002	0.005	32.372	0.004	0.004	0.000	0.000	0.000	0.000
314	A	457	VAL	0	-0.024	-0.022	34.512	0.006	0.006	0.000	0.000	0.000	0.000
315	A	458	SER	0	-0.010	-0.016	33.350	-0.007	-0.007	0.000	0.000	0.000	0.000
316	A	459	ILE	0	0.029	0.022	35.295	0.005	0.005	0.000	0.000	0.000	0.000
317	A	460	ASN	0	0.016	-0.005	35.611	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	461	PHE	0	-0.028	0.014	39.308	0.001	0.001	0.000	0.000	0.000	0.000
319	A	462	VAL	0	0.008	0.032	41.459	0.000	0.000	0.000	0.000	0.000	0.000
320	A	463	HIS	0	0.026	0.003	43.967	0.000	0.000	0.000	0.000	0.000	0.000
321	A	464	ASP	-1	-0.891	-0.962	46.216	-0.009	-0.009	0.000	0.000	0.000	0.000
322	A	465	LYS	1	1.006	0.986	47.605	0.013	0.013	0.000	0.000	0.000	0.000
323	A	466	LYS	1	0.845	0.945	41.635	0.022	0.022	0.000	0.000	0.000	0.000
324	A	467	SER	0	0.046	0.020	41.910	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	468	TRP	0	-0.089	-0.010	42.939	0.003	0.003	0.000	0.000	0.000	0.000
326	A	469	GLU	-1	-0.881	-0.946	42.134	0.002	0.002	0.000	0.000	0.000	0.000
327	A	470	GLU	-1	-0.913	-0.976	37.984	-0.013	-0.013	0.000	0.000	0.000	0.000
328	A	471	MET	0	-0.025	-0.028	37.146	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	472	ASN	0	-0.010	0.013	37.739	0.000	0.000	0.000	0.000	0.000	0.000
330	A	473	ALA	0	0.039	0.035	35.621	0.004	0.004	0.000	0.000	0.000	0.000
331	A	474	ILE	0	-0.018	-0.024	32.299	0.003	0.003	0.000	0.000	0.000	0.000
332	A	475	GLN	0	-0.015	-0.021	33.601	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	476	GLU	-1	-0.901	-0.955	35.997	0.020	0.020	0.000	0.000	0.000	0.000
334	A	477	TYR	0	-0.041	-0.010	26.099	0.007	0.007	0.000	0.000	0.000	0.000
335	A	478	PHE	0	-0.089	-0.060	26.447	0.003	0.003	0.000	0.000	0.000	0.000
336	A	479	GLN	0	0.003	0.009	31.442	0.001	0.001	0.000	0.000	0.000	0.000
337	A	480	ARG	1	0.784	0.896	27.774	0.020	0.020	0.000	0.000	0.000	0.000
338	A	481	PRO	0	-0.033	-0.008	34.722	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	482	ILE	0	0.005	0.009	36.963	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	483	THR	0	-0.019	-0.023	39.371	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:ALA)