FMO DATABASE

FMODB ID: QVRJY

Calculation Name: 2X9Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2X9Z

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-09-24

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	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	262
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3337765.505444
FMO2-HF: Nuclear repulsion	3239716.9918
FMO2-HF: Total energy	-98048.513644
FMO2-MP2: Total energy	-98340.798915

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:187:ALA)

Summations of interaction energy for fragment #1(A:187: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.
-3.573	-1.31	0.789	-1.189	-1.861	0.002

Interaction energy analysis for fragmet #1(A:187:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.009

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	189	PRO	0	0.063	0.054	3.840	-1.847	-0.256	-0.009	-0.809	-0.773	0.003
4	A	190	LYS	1	0.699	0.828	6.294	0.947	0.947	0.000	0.000	0.000	0.000
5	A	191	ILE	0	0.015	-0.004	8.932	-0.053	-0.053	0.000	0.000	0.000	0.000
6	A	192	ASP	-1	-0.775	-0.902	12.694	-0.052	-0.052	0.000	0.000	0.000	0.000
7	A	193	LYS	1	0.872	0.942	16.141	0.070	0.070	0.000	0.000	0.000	0.000
8	A	194	ASP	-1	-0.754	-0.834	19.752	-0.049	-0.049	0.000	0.000	0.000	0.000
9	A	195	PHE	0	0.020	-0.008	22.886	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	196	LYS	1	0.776	0.866	24.953	0.088	0.088	0.000	0.000	0.000	0.000
11	A	197	GLY	0	-0.058	-0.033	24.036	0.011	0.011	0.000	0.000	0.000	0.000
12	A	198	LYS	1	0.851	0.916	22.748	0.085	0.085	0.000	0.000	0.000	0.000
13	A	199	ALA	0	-0.033	0.013	18.397	0.007	0.007	0.000	0.000	0.000	0.000
14	A	200	ASN	0	0.015	-0.006	15.568	-0.047	-0.047	0.000	0.000	0.000	0.000
15	A	201	PRO	0	-0.025	-0.020	11.504	0.023	0.023	0.000	0.000	0.000	0.000
16	A	202	ASP	-1	-0.809	-0.885	10.368	-0.323	-0.323	0.000	0.000	0.000	0.000
17	A	203	THR	0	-0.105	-0.062	12.863	0.052	0.052	0.000	0.000	0.000	0.000
18	A	204	PRO	0	0.005	0.021	15.361	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	205	ARG	1	0.797	0.871	18.371	0.065	0.065	0.000	0.000	0.000	0.000
20	A	206	VAL	0	0.012	-0.004	22.112	0.006	0.006	0.000	0.000	0.000	0.000
21	A	207	ASP	-1	-0.843	-0.912	23.956	-0.023	-0.023	0.000	0.000	0.000	0.000
22	A	208	LYS	1	0.753	0.879	19.894	0.077	0.077	0.000	0.000	0.000	0.000
23	A	209	ASP	-1	-0.878	-0.922	25.766	0.006	0.006	0.000	0.000	0.000	0.000
24	A	210	THR	0	-0.050	-0.034	27.216	0.003	0.003	0.000	0.000	0.000	0.000
25	A	211	PRO	0	-0.032	-0.017	30.256	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	212	VAL	0	-0.015	-0.005	30.013	0.001	0.001	0.000	0.000	0.000	0.000
27	A	213	ASN	0	0.021	-0.005	32.842	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	214	HIS	1	0.805	0.892	32.756	0.037	0.037	0.000	0.000	0.000	0.000
29	A	215	GLN	0	-0.011	0.013	37.811	0.006	0.006	0.000	0.000	0.000	0.000
30	A	216	VAL	0	0.017	0.016	39.850	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	217	GLY	0	-0.003	-0.001	40.491	0.001	0.001	0.000	0.000	0.000	0.000
32	A	218	ASP	-1	-0.819	-0.891	36.984	-0.039	-0.039	0.000	0.000	0.000	0.000
33	A	219	VAL	0	-0.016	-0.010	33.715	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	220	VAL	0	-0.045	-0.020	30.039	0.000	0.000	0.000	0.000	0.000	0.000
35	A	221	GLU	-1	-0.804	-0.891	28.892	-0.088	-0.088	0.000	0.000	0.000	0.000
36	A	222	TYR	0	0.021	0.012	25.155	0.004	0.004	0.000	0.000	0.000	0.000
37	A	223	GLU	-1	-0.764	-0.879	21.382	-0.153	-0.153	0.000	0.000	0.000	0.000
38	A	224	ILE	0	0.019	0.012	16.859	0.009	0.009	0.000	0.000	0.000	0.000
39	A	225	VAL	0	0.002	0.003	14.091	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	226	THR	0	0.006	-0.006	10.926	0.025	0.025	0.000	0.000	0.000	0.000
41	A	227	LYS	1	0.796	0.906	7.952	0.475	0.475	0.000	0.000	0.000	0.000
42	A	228	ILE	0	0.038	0.006	7.099	-0.175	-0.175	0.000	0.000	0.000	0.000
43	A	229	PRO	0	-0.025	-0.017	2.730	-0.391	0.176	0.800	-0.370	-0.997	-0.001
44	A	230	ALA	0	0.036	0.031	4.733	0.161	0.206	-0.001	-0.010	-0.033	0.000
45	A	231	LEU	0	-0.068	-0.043	4.950	-0.548	-0.488	-0.001	0.000	-0.058	0.000
46	A	232	ALA	0	-0.009	0.023	5.952	-0.144	-0.144	0.000	0.000	0.000	0.000
47	A	233	ASN	0	0.012	-0.014	6.747	0.349	0.349	0.000	0.000	0.000	0.000
48	A	234	TYR	0	-0.012	-0.004	5.420	0.254	0.254	0.000	0.000	0.000	0.000
49	A	235	ALA	0	0.067	0.043	11.062	0.044	0.044	0.000	0.000	0.000	0.000
50	A	236	THR	0	-0.071	-0.044	13.610	0.078	0.078	0.000	0.000	0.000	0.000
51	A	237	ALA	0	0.038	0.017	13.019	-0.078	-0.078	0.000	0.000	0.000	0.000
52	A	238	ASN	0	-0.020	-0.004	14.572	0.039	0.039	0.000	0.000	0.000	0.000
53	A	239	TRP	0	0.009	-0.009	13.742	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	240	SER	0	-0.026	-0.030	18.709	0.020	0.020	0.000	0.000	0.000	0.000
55	A	241	ASP	-1	-0.729	-0.854	21.379	-0.105	-0.105	0.000	0.000	0.000	0.000
56	A	242	ARG	1	0.749	0.843	23.952	0.077	0.077	0.000	0.000	0.000	0.000
57	A	243	MET	0	-0.045	-0.017	26.988	0.000	0.000	0.000	0.000	0.000	0.000
58	A	244	THR	0	0.001	-0.026	29.564	0.001	0.001	0.000	0.000	0.000	0.000
59	A	245	GLU	-1	-0.787	-0.875	32.677	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	246	GLY	0	0.023	0.027	35.971	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	247	LEU	0	-0.059	-0.030	30.707	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	248	ALA	0	0.006	0.007	33.960	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	249	PHE	0	0.064	0.010	28.171	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	250	ASN	0	-0.030	0.002	32.299	0.006	0.006	0.000	0.000	0.000	0.000
65	A	251	LYS	1	0.912	0.958	32.173	0.062	0.062	0.000	0.000	0.000	0.000
66	A	252	GLY	0	-0.011	0.000	31.991	0.003	0.003	0.000	0.000	0.000	0.000
67	A	253	THR	0	-0.068	-0.064	30.690	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	254	VAL	0	0.026	0.020	24.904	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	255	LYS	1	0.774	0.893	25.614	0.120	0.120	0.000	0.000	0.000	0.000
70	A	256	VAL	0	0.030	0.010	19.477	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	257	THR	0	-0.034	-0.012	20.016	0.005	0.005	0.000	0.000	0.000	0.000
72	A	258	VAL	0	0.025	0.001	14.660	-0.033	-0.033	0.000	0.000	0.000	0.000
73	A	259	ASP	-1	-0.826	-0.918	14.231	-0.447	-0.447	0.000	0.000	0.000	0.000
74	A	260	ASP	-1	-0.919	-0.961	16.998	-0.200	-0.200	0.000	0.000	0.000	0.000
75	A	261	VAL	0	-0.040	-0.002	20.049	0.027	0.027	0.000	0.000	0.000	0.000
76	A	262	ALA	0	-0.014	-0.016	21.066	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	263	LEU	0	-0.039	-0.009	18.571	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	264	GLU	-1	-0.881	-0.955	22.650	-0.139	-0.139	0.000	0.000	0.000	0.000
79	A	265	ALA	0	-0.043	-0.024	24.875	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	266	GLY	0	0.029	0.021	26.067	0.008	0.008	0.000	0.000	0.000	0.000
81	A	267	ASP	-1	-0.765	-0.848	20.681	-0.248	-0.248	0.000	0.000	0.000	0.000
82	A	268	TYR	0	-0.046	-0.028	20.565	-0.026	-0.026	0.000	0.000	0.000	0.000
83	A	269	ALA	0	0.005	0.019	22.388	0.019	0.019	0.000	0.000	0.000	0.000
84	A	270	LEU	0	0.016	0.001	23.751	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	271	THR	0	-0.046	-0.024	26.228	0.012	0.012	0.000	0.000	0.000	0.000
86	A	272	GLU	-1	-0.799	-0.888	28.024	-0.094	-0.094	0.000	0.000	0.000	0.000
87	A	273	VAL	0	-0.012	-0.004	29.994	0.006	0.006	0.000	0.000	0.000	0.000
88	A	274	ALA	0	-0.012	-0.023	32.536	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	275	THR	0	0.048	0.027	31.944	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	276	GLY	0	0.057	0.032	28.305	0.000	0.000	0.000	0.000	0.000	0.000
91	A	277	PHE	0	-0.064	-0.024	22.700	0.001	0.001	0.000	0.000	0.000	0.000
92	A	278	ASP	-1	-0.753	-0.820	23.526	-0.100	-0.100	0.000	0.000	0.000	0.000
93	A	279	LEU	0	-0.014	-0.012	20.156	0.005	0.005	0.000	0.000	0.000	0.000
94	A	280	LYS	1	0.950	0.986	19.068	0.188	0.188	0.000	0.000	0.000	0.000
95	A	281	LEU	0	-0.015	-0.002	14.755	0.018	0.018	0.000	0.000	0.000	0.000
96	A	282	THR	0	-0.051	-0.055	18.778	0.003	0.003	0.000	0.000	0.000	0.000
97	A	283	ASP	-1	-0.849	-0.939	18.854	-0.257	-0.257	0.000	0.000	0.000	0.000
98	A	284	ALA	0	-0.025	-0.007	18.821	-0.026	-0.026	0.000	0.000	0.000	0.000
99	A	285	GLY	0	0.055	0.024	18.499	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	286	LEU	0	-0.029	-0.018	13.740	-0.049	-0.049	0.000	0.000	0.000	0.000
101	A	287	ALA	0	-0.017	-0.003	14.223	-0.072	-0.072	0.000	0.000	0.000	0.000
102	A	288	LYS	1	0.788	0.884	16.043	0.255	0.255	0.000	0.000	0.000	0.000
103	A	289	VAL	0	-0.036	-0.034	11.220	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	290	ASN	0	-0.015	-0.012	10.040	-0.263	-0.263	0.000	0.000	0.000	0.000
105	A	291	ASP	-1	-0.939	-0.976	10.110	-0.484	-0.484	0.000	0.000	0.000	0.000
106	A	292	GLN	0	-0.007	0.018	10.212	0.134	0.134	0.000	0.000	0.000	0.000
107	A	293	ASN	0	-0.005	-0.015	9.533	-0.138	-0.138	0.000	0.000	0.000	0.000
108	A	294	ALA	0	-0.018	-0.020	9.723	0.034	0.034	0.000	0.000	0.000	0.000
109	A	295	GLU	-1	-0.833	-0.900	6.754	-0.746	-0.746	0.000	0.000	0.000	0.000
110	A	296	LYS	1	0.842	0.946	8.400	0.653	0.653	0.000	0.000	0.000	0.000
111	A	297	THR	0	0.008	-0.010	10.294	-0.073	-0.073	0.000	0.000	0.000	0.000
112	A	298	VAL	0	0.025	0.023	12.529	0.054	0.054	0.000	0.000	0.000	0.000
113	A	299	LYS	1	0.865	0.931	14.848	0.186	0.186	0.000	0.000	0.000	0.000
114	A	300	ILE	0	0.012	0.015	17.900	0.010	0.010	0.000	0.000	0.000	0.000
115	A	301	THR	0	-0.024	-0.017	20.765	0.007	0.007	0.000	0.000	0.000	0.000
116	A	302	TYR	0	-0.062	-0.067	23.716	0.003	0.003	0.000	0.000	0.000	0.000
117	A	303	SER	0	-0.012	0.005	27.280	0.005	0.005	0.000	0.000	0.000	0.000
118	A	304	ALA	0	0.041	0.030	30.092	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	305	THR	0	-0.020	-0.029	32.333	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	306	LEU	0	-0.019	0.011	35.522	0.001	0.001	0.000	0.000	0.000	0.000
121	A	307	ASN	0	-0.022	-0.038	37.208	0.003	0.003	0.000	0.000	0.000	0.000
122	A	308	ASP	-1	-0.885	-0.964	40.194	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	309	LYS	1	0.841	0.916	39.660	0.027	0.027	0.000	0.000	0.000	0.000
124	A	310	ALA	0	-0.035	-0.015	38.813	0.002	0.002	0.000	0.000	0.000	0.000
125	A	311	ILE	0	-0.019	-0.001	40.150	0.001	0.001	0.000	0.000	0.000	0.000
126	A	312	VAL	0	0.002	0.002	40.639	0.000	0.000	0.000	0.000	0.000	0.000
127	A	313	GLU	-1	-0.968	-1.004	40.090	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	314	VAL	0	-0.056	-0.012	37.047	0.003	0.003	0.000	0.000	0.000	0.000
129	A	315	PRO	0	-0.054	-0.033	33.098	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	316	GLU	-1	-0.786	-0.847	33.236	-0.022	-0.022	0.000	0.000	0.000	0.000
131	A	317	SER	0	-0.022	-0.029	27.580	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	318	ASN	0	-0.026	-0.057	25.543	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	319	ASP	-1	-0.826	-0.872	23.315	-0.036	-0.036	0.000	0.000	0.000	0.000
134	A	320	VAL	0	-0.028	-0.031	18.234	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	321	THR	0	-0.003	-0.003	17.317	0.019	0.019	0.000	0.000	0.000	0.000
136	A	322	PHE	0	-0.032	-0.017	10.211	-0.041	-0.041	0.000	0.000	0.000	0.000
137	A	323	ASN	0	0.019	0.010	13.948	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	324	TYR	0	-0.036	-0.030	7.577	-0.103	-0.103	0.000	0.000	0.000	0.000
139	A	325	GLY	0	0.037	0.013	9.533	0.083	0.083	0.000	0.000	0.000	0.000
140	A	326	ASN	0	0.010	-0.004	7.803	-0.168	-0.168	0.000	0.000	0.000	0.000
141	A	327	ASN	0	-0.033	-0.005	11.155	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	328	PRO	0	-0.010	-0.016	14.726	-0.029	-0.029	0.000	0.000	0.000	0.000
143	A	329	ASP	-1	-0.795	-0.861	15.353	-0.062	-0.062	0.000	0.000	0.000	0.000
144	A	330	HIS	1	0.804	0.883	17.462	0.051	0.051	0.000	0.000	0.000	0.000
145	A	331	GLY	0	-0.005	0.004	18.959	0.013	0.013	0.000	0.000	0.000	0.000
146	A	332	ASN	0	-0.105	-0.072	20.089	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	333	THR	0	-0.001	-0.008	21.421	0.013	0.013	0.000	0.000	0.000	0.000
148	A	334	PRO	0	-0.018	-0.017	22.272	0.003	0.003	0.000	0.000	0.000	0.000
149	A	335	LYS	1	0.854	0.930	25.436	0.044	0.044	0.000	0.000	0.000	0.000
150	A	336	PRO	0	-0.018	-0.007	28.315	0.008	0.008	0.000	0.000	0.000	0.000
151	A	337	ASN	0	-0.019	-0.017	31.194	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	338	LYS	1	0.850	0.918	34.703	0.013	0.013	0.000	0.000	0.000	0.000
153	A	339	PRO	0	-0.030	-0.009	37.723	0.000	0.000	0.000	0.000	0.000	0.000
154	A	340	ASN	0	0.004	0.003	39.747	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	341	GLU	-1	-0.853	-0.933	43.031	0.001	0.001	0.000	0.000	0.000	0.000
156	A	342	ASN	0	-0.075	-0.032	45.588	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	343	GLY	0	0.021	0.025	42.473	0.001	0.001	0.000	0.000	0.000	0.000
158	A	344	ASP	-1	-0.841	-0.903	41.048	0.019	0.019	0.000	0.000	0.000	0.000
159	A	345	LEU	0	-0.018	-0.014	34.244	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	346	THR	0	-0.030	-0.020	36.766	0.004	0.004	0.000	0.000	0.000	0.000
161	A	347	LEU	0	-0.020	0.004	29.480	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	348	THR	0	0.011	-0.004	33.502	0.005	0.005	0.000	0.000	0.000	0.000
163	A	349	LYS	1	0.807	0.920	24.729	-0.069	-0.069	0.000	0.000	0.000	0.000
164	A	350	THR	0	-0.033	-0.018	29.750	0.000	0.000	0.000	0.000	0.000	0.000
165	A	351	TRP	0	0.035	0.009	24.275	0.003	0.003	0.000	0.000	0.000	0.000
166	A	352	VAL	0	-0.005	0.001	25.231	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	353	ASP	-1	-0.746	-0.857	24.143	0.007	0.007	0.000	0.000	0.000	0.000
168	A	354	ALA	0	0.009	-0.003	20.577	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	355	THR	0	-0.113	-0.085	22.312	-0.017	-0.017	0.000	0.000	0.000	0.000
170	A	356	GLY	0	0.043	0.010	25.567	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	357	ALA	0	-0.047	-0.007	27.496	0.002	0.002	0.000	0.000	0.000	0.000
172	A	358	PRO	0	-0.011	-0.020	28.795	0.006	0.006	0.000	0.000	0.000	0.000
173	A	359	ILE	0	-0.043	0.002	25.606	0.002	0.002	0.000	0.000	0.000	0.000
174	A	360	PRO	0	-0.007	-0.021	30.181	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	361	ALA	0	0.014	0.012	28.976	0.002	0.002	0.000	0.000	0.000	0.000
176	A	362	GLY	0	0.003	0.010	25.237	0.004	0.004	0.000	0.000	0.000	0.000
177	A	363	ALA	0	-0.040	-0.028	24.098	0.017	0.017	0.000	0.000	0.000	0.000
178	A	364	GLU	-1	-0.903	-0.957	26.174	0.090	0.090	0.000	0.000	0.000	0.000
179	A	365	ALA	0	-0.022	-0.017	25.675	0.011	0.011	0.000	0.000	0.000	0.000
180	A	366	THR	0	-0.024	-0.010	25.224	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	367	PHE	0	0.008	0.001	25.006	0.005	0.005	0.000	0.000	0.000	0.000
182	A	368	ASP	-1	-0.797	-0.855	24.947	0.097	0.097	0.000	0.000	0.000	0.000
183	A	369	LEU	0	0.024	0.025	27.213	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	370	VAL	0	-0.021	-0.017	25.541	0.005	0.005	0.000	0.000	0.000	0.000
185	A	371	ASN	0	0.058	0.028	29.003	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	372	ALA	0	0.006	-0.020	29.028	0.000	0.000	0.000	0.000	0.000	0.000
187	A	373	GLN	0	0.021	0.006	29.425	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	374	ALA	0	-0.022	-0.018	30.875	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	375	GLY	0	0.044	0.024	26.998	0.003	0.003	0.000	0.000	0.000	0.000
190	A	376	LYS	1	0.908	0.959	26.677	-0.032	-0.032	0.000	0.000	0.000	0.000
191	A	377	VAL	0	0.011	0.003	26.361	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	378	VAL	0	-0.041	-0.025	29.069	0.000	0.000	0.000	0.000	0.000	0.000
193	A	379	GLN	0	-0.046	-0.029	31.382	0.002	0.002	0.000	0.000	0.000	0.000
194	A	380	THR	0	-0.024	-0.010	27.913	0.001	0.001	0.000	0.000	0.000	0.000
195	A	381	VAL	0	-0.020	-0.005	29.704	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	382	THR	0	0.025	-0.004	29.435	0.008	0.008	0.000	0.000	0.000	0.000
197	A	383	LEU	0	-0.031	0.015	30.067	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	384	THR	0	0.022	-0.019	30.360	0.005	0.005	0.000	0.000	0.000	0.000
199	A	385	THR	0	0.016	-0.009	29.610	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	386	ASP	-1	-0.847	-0.870	32.152	0.053	0.053	0.000	0.000	0.000	0.000
201	A	387	LYS	1	0.806	0.889	34.403	-0.058	-0.058	0.000	0.000	0.000	0.000
202	A	388	ASN	0	-0.008	-0.022	33.032	0.003	0.003	0.000	0.000	0.000	0.000
203	A	389	THR	0	-0.003	0.001	34.334	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	390	VAL	0	-0.009	0.006	32.655	0.004	0.004	0.000	0.000	0.000	0.000
205	A	391	THR	0	0.018	0.010	35.907	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	392	VAL	0	-0.003	0.021	34.335	0.004	0.004	0.000	0.000	0.000	0.000
207	A	393	ASN	0	-0.031	-0.043	37.610	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	394	GLY	0	0.004	0.006	40.592	0.002	0.002	0.000	0.000	0.000	0.000
209	A	395	LEU	0	-0.023	-0.003	36.430	0.001	0.001	0.000	0.000	0.000	0.000
210	A	396	ASP	-1	-0.791	-0.876	39.967	0.003	0.003	0.000	0.000	0.000	0.000
211	A	397	LYS	1	0.861	0.897	39.925	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	398	ASN	0	-0.070	-0.040	41.755	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	399	THR	0	-0.031	-0.016	35.692	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	400	GLU	-1	-0.861	-0.927	33.841	-0.019	-0.019	0.000	0.000	0.000	0.000
215	A	401	TYR	0	-0.062	-0.048	31.892	0.004	0.004	0.000	0.000	0.000	0.000
216	A	402	LYS	1	0.838	0.918	25.202	0.008	0.008	0.000	0.000	0.000	0.000
217	A	403	PHE	0	0.014	0.006	28.259	0.008	0.008	0.000	0.000	0.000	0.000
218	A	404	VAL	0	0.019	0.008	21.839	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	405	GLU	-1	-0.786	-0.886	22.040	0.078	0.078	0.000	0.000	0.000	0.000
220	A	406	ARG	1	0.790	0.860	20.759	-0.109	-0.109	0.000	0.000	0.000	0.000
221	A	407	SER	0	-0.044	-0.027	16.440	0.021	0.021	0.000	0.000	0.000	0.000
222	A	408	ILE	0	0.063	0.041	18.543	0.038	0.038	0.000	0.000	0.000	0.000
223	A	409	LYS	1	0.862	0.906	14.493	-0.328	-0.328	0.000	0.000	0.000	0.000
224	A	410	GLY	0	0.012	0.009	15.789	-0.018	-0.018	0.000	0.000	0.000	0.000
225	A	411	TYR	0	-0.032	-0.016	16.741	-0.036	-0.036	0.000	0.000	0.000	0.000
226	A	412	SER	0	-0.032	-0.027	16.522	0.026	0.026	0.000	0.000	0.000	0.000
227	A	413	ALA	0	-0.027	-0.016	18.942	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	414	ASP	-1	-0.732	-0.841	21.615	-0.058	-0.058	0.000	0.000	0.000	0.000
229	A	415	TYR	0	0.014	0.026	21.929	0.018	0.018	0.000	0.000	0.000	0.000
230	A	416	GLN	0	-0.055	-0.040	26.782	-0.010	-0.010	0.000	0.000	0.000	0.000
231	A	417	GLU	-1	-0.791	-0.893	29.394	-0.052	-0.052	0.000	0.000	0.000	0.000
232	A	418	ILE	0	-0.034	-0.004	32.126	0.004	0.004	0.000	0.000	0.000	0.000
233	A	419	THR	0	-0.026	-0.016	34.952	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	420	THR	0	-0.017	-0.012	38.329	0.000	0.000	0.000	0.000	0.000	0.000
235	A	421	ALA	0	0.020	0.031	38.753	0.001	0.001	0.000	0.000	0.000	0.000
236	A	422	GLY	0	0.032	0.006	38.861	0.001	0.001	0.000	0.000	0.000	0.000
237	A	423	GLU	-1	-0.915	-0.957	37.048	0.013	0.013	0.000	0.000	0.000	0.000
238	A	424	ILE	0	-0.005	0.002	30.366	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	425	ALA	0	0.017	0.017	32.270	0.005	0.005	0.000	0.000	0.000	0.000
240	A	426	VAL	0	-0.013	-0.008	26.114	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	427	LYS	1	0.837	0.936	26.716	0.029	0.029	0.000	0.000	0.000	0.000
242	A	428	ASN	0	-0.041	-0.056	22.784	0.011	0.011	0.000	0.000	0.000	0.000
243	A	429	TRP	0	0.015	0.006	21.351	0.004	0.004	0.000	0.000	0.000	0.000
244	A	430	LYS	1	0.861	0.942	20.113	-0.115	-0.115	0.000	0.000	0.000	0.000
245	A	431	ASP	-1	-0.745	-0.872	16.829	-0.043	-0.043	0.000	0.000	0.000	0.000
246	A	432	GLU	-1	-0.891	-0.941	15.333	0.195	0.195	0.000	0.000	0.000	0.000
247	A	433	ASN	0	-0.008	-0.007	12.023	0.025	0.025	0.000	0.000	0.000	0.000
248	A	434	PRO	0	-0.055	-0.035	7.934	0.112	0.112	0.000	0.000	0.000	0.000
249	A	435	LYS	1	0.974	1.006	10.593	-0.402	-0.402	0.000	0.000	0.000	0.000
250	A	436	PRO	0	0.040	0.018	11.469	-0.040	-0.040	0.000	0.000	0.000	0.000
251	A	437	LEU	0	-0.112	-0.051	9.130	0.067	0.067	0.000	0.000	0.000	0.000
252	A	438	ASP	-1	-0.864	-0.936	13.254	-0.022	-0.022	0.000	0.000	0.000	0.000
253	A	439	PRO	0	-0.055	-0.011	16.278	0.012	0.012	0.000	0.000	0.000	0.000
254	A	440	THR	0	0.009	-0.006	17.375	0.017	0.017	0.000	0.000	0.000	0.000
255	A	441	GLU	-1	-0.722	-0.851	19.922	-0.029	-0.029	0.000	0.000	0.000	0.000
256	A	442	PRO	0	-0.033	0.009	22.759	0.010	0.010	0.000	0.000	0.000	0.000
257	A	443	LYS	1	0.880	0.943	25.536	0.006	0.006	0.000	0.000	0.000	0.000
258	A	444	VAL	0	-0.054	-0.015	29.319	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	445	VAL	0	0.013	0.014	32.663	0.003	0.003	0.000	0.000	0.000	0.000
260	A	446	THR	0	0.011	-0.009	36.300	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	447	TYR	0	0.026	0.007	38.790	0.002	0.002	0.000	0.000	0.000	0.000
262	A	448	GLY	0	-0.007	0.009	43.139	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:187:ALA)