FMO DATABASE

FMODB ID: YZYN2

Calculation Name: 2ZIX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZIX

Chain ID: A

ChEMBL ID:

UniProt ID: Q96AY2

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	277
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3387713.049442
FMO2-HF: Nuclear repulsion	3279065.250007
FMO2-HF: Total energy	-108647.799435
FMO2-MP2: Total energy	-108966.978077

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:259:PRO)

Summations of interaction energy for fragment #1(A:259:PRO)

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.
-4.161	0.113	2.792	-2.755	-4.308	-0.024

Interaction energy analysis for fragmet #1(A:259:PRO)

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 : -0.030

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	261	GLU	-1	-0.783	-0.932	2.480	-4.997	-1.141	2.795	-2.705	-3.946	-0.024
4	A	262	LEU	0	-0.011	0.002	5.347	0.272	0.348	-0.001	-0.005	-0.070	0.000
5	A	263	ARG	1	1.025	1.004	7.187	1.005	1.005	0.000	0.000	0.000	0.000
6	A	264	PRO	0	-0.065	-0.020	7.174	0.106	0.106	0.000	0.000	0.000	0.000
7	A	265	GLY	0	0.025	0.007	9.589	0.128	0.128	0.000	0.000	0.000	0.000
8	A	266	GLU	-1	-0.855	-0.899	12.378	-0.774	-0.774	0.000	0.000	0.000	0.000
9	A	267	TYR	0	-0.072	-0.050	10.864	0.087	0.087	0.000	0.000	0.000	0.000
10	A	268	ARG	1	0.810	0.887	13.461	0.714	0.714	0.000	0.000	0.000	0.000
11	A	269	VAL	0	-0.015	0.000	16.615	-0.028	-0.028	0.000	0.000	0.000	0.000
12	A	270	LEU	0	-0.033	-0.014	18.084	0.013	0.013	0.000	0.000	0.000	0.000
13	A	271	LEU	0	-0.052	-0.026	20.029	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	272	CYS	0	-0.067	-0.015	21.966	0.017	0.017	0.000	0.000	0.000	0.000
15	A	273	VAL	0	0.005	0.024	23.732	0.010	0.010	0.000	0.000	0.000	0.000
16	A	274	ASP	-1	-0.693	-0.844	25.676	-0.077	-0.077	0.000	0.000	0.000	0.000
17	A	275	ILE	0	-0.049	-0.047	28.081	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	276	GLY	0	-0.162	-0.086	30.663	0.006	0.006	0.000	0.000	0.000	0.000
19	A	277	GLH	0	0.064	0.049	31.432	0.008	0.008	0.000	0.000	0.000	0.000
20	A	278	THR	0	0.029	0.011	31.836	0.000	0.000	0.000	0.000	0.000	0.000
21	A	279	ARG	1	0.923	0.964	33.277	0.091	0.091	0.000	0.000	0.000	0.000
22	A	280	GLY	0	0.005	0.044	36.039	0.001	0.001	0.000	0.000	0.000	0.000
23	A	281	GLY	0	0.055	0.007	38.958	0.001	0.001	0.000	0.000	0.000	0.000
24	A	282	GLY	0	-0.027	-0.046	41.931	0.002	0.002	0.000	0.000	0.000	0.000
25	A	283	HIS	0	0.000	0.003	43.540	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	284	ARG	1	0.887	0.973	38.934	0.047	0.047	0.000	0.000	0.000	0.000
27	A	285	PRO	0	0.021	0.002	37.269	0.001	0.001	0.000	0.000	0.000	0.000
28	A	286	GLU	-1	-0.783	-0.880	38.851	-0.053	-0.053	0.000	0.000	0.000	0.000
29	A	287	LEU	0	0.014	-0.004	34.209	0.000	0.000	0.000	0.000	0.000	0.000
30	A	288	LEU	0	0.031	0.021	34.586	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	289	ARG	1	0.937	0.989	35.181	0.063	0.063	0.000	0.000	0.000	0.000
32	A	290	GLU	-1	-0.793	-0.901	36.370	-0.078	-0.078	0.000	0.000	0.000	0.000
33	A	291	LEU	0	-0.011	-0.013	30.763	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	292	GLN	0	-0.012	-0.006	32.701	0.001	0.001	0.000	0.000	0.000	0.000
35	A	293	ARG	1	0.799	0.888	34.240	0.078	0.078	0.000	0.000	0.000	0.000
36	A	294	LEU	0	-0.027	-0.025	32.292	0.003	0.003	0.000	0.000	0.000	0.000
37	A	295	HIS	0	-0.013	0.003	31.060	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	296	VAL	0	0.032	0.016	27.238	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	297	THR	0	0.027	0.006	24.511	0.014	0.014	0.000	0.000	0.000	0.000
40	A	298	HIS	0	-0.050	-0.018	26.407	0.000	0.000	0.000	0.000	0.000	0.000
41	A	299	THR	0	0.038	0.007	22.828	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	300	VAL	0	0.003	0.012	26.265	0.005	0.005	0.000	0.000	0.000	0.000
43	A	301	ARG	1	0.992	0.966	20.051	0.230	0.230	0.000	0.000	0.000	0.000
44	A	302	LYS	1	0.938	0.987	26.709	0.060	0.060	0.000	0.000	0.000	0.000
45	A	303	LEU	0	0.065	0.025	20.270	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	304	HIS	0	-0.041	-0.027	24.108	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	305	VAL	0	-0.031	-0.033	21.224	0.013	0.013	0.000	0.000	0.000	0.000
48	A	306	GLY	0	0.092	0.053	24.315	0.010	0.010	0.000	0.000	0.000	0.000
49	A	307	ASP	-1	-0.793	-0.879	25.249	-0.061	-0.061	0.000	0.000	0.000	0.000
50	A	308	PHE	0	0.003	-0.002	24.672	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	309	VAL	0	0.005	-0.015	18.458	0.008	0.008	0.000	0.000	0.000	0.000
52	A	310	TRP	0	-0.032	-0.024	17.133	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	311	VAL	0	-0.007	0.009	16.890	-0.024	-0.024	0.000	0.000	0.000	0.000
54	A	312	ALA	0	-0.004	-0.007	14.824	0.015	0.015	0.000	0.000	0.000	0.000
55	A	313	GLN	0	-0.021	-0.026	16.560	0.069	0.069	0.000	0.000	0.000	0.000
56	A	314	GLU	-1	-0.829	-0.897	12.653	-0.882	-0.882	0.000	0.000	0.000	0.000
57	A	315	THR	0	-0.032	-0.024	15.734	0.043	0.043	0.000	0.000	0.000	0.000
58	A	316	ASN	0	-0.008	-0.008	16.790	0.010	0.010	0.000	0.000	0.000	0.000
59	A	317	PRO	0	0.090	0.028	15.828	-0.047	-0.047	0.000	0.000	0.000	0.000
60	A	318	ARG	1	0.922	0.955	14.929	0.469	0.469	0.000	0.000	0.000	0.000
61	A	319	ASH	0	0.036	0.025	19.753	0.012	0.012	0.000	0.000	0.000	0.000
62	A	320	PRO	0	0.032	0.021	19.959	0.002	0.002	0.000	0.000	0.000	0.000
63	A	321	ALA	0	0.002	-0.008	15.900	-0.026	-0.026	0.000	0.000	0.000	0.000
64	A	322	ASN	0	-0.093	-0.032	15.650	-0.030	-0.030	0.000	0.000	0.000	0.000
65	A	323	PRO	0	0.015	0.006	11.866	0.011	0.011	0.000	0.000	0.000	0.000
66	A	324	GLY	0	-0.012	-0.003	9.753	0.026	0.026	0.000	0.000	0.000	0.000
67	A	325	GLU	-1	-0.826	-0.919	10.329	-0.321	-0.321	0.000	0.000	0.000	0.000
68	A	326	LEU	0	-0.046	-0.005	6.850	0.128	0.128	0.000	0.000	0.000	0.000
69	A	327	VAL	0	0.032	0.011	11.004	0.129	0.129	0.000	0.000	0.000	0.000
70	A	328	LEU	0	-0.024	-0.027	13.359	0.022	0.022	0.000	0.000	0.000	0.000
71	A	329	ASP	-1	-0.776	-0.892	13.230	-0.076	-0.076	0.000	0.000	0.000	0.000
72	A	330	HIS	1	0.718	0.871	15.856	0.123	0.123	0.000	0.000	0.000	0.000
73	A	331	ILE	0	0.077	0.021	19.565	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	332	VAL	0	-0.017	-0.042	22.344	0.009	0.009	0.000	0.000	0.000	0.000
75	A	333	GLU	-1	-0.909	-0.936	25.920	-0.028	-0.028	0.000	0.000	0.000	0.000
76	A	334	ARG	1	0.921	0.943	28.383	0.072	0.072	0.000	0.000	0.000	0.000
77	A	335	LYS	1	0.848	0.918	30.955	0.039	0.039	0.000	0.000	0.000	0.000
78	A	336	ARG	1	0.758	0.872	34.557	0.045	0.045	0.000	0.000	0.000	0.000
79	A	337	LEU	0	0.056	0.030	38.312	0.002	0.002	0.000	0.000	0.000	0.000
80	A	338	ASP	-1	-0.730	-0.848	40.461	-0.023	-0.023	0.000	0.000	0.000	0.000
81	A	339	ASP	-1	-0.935	-0.896	37.804	-0.037	-0.037	0.000	0.000	0.000	0.000
82	A	340	LEU	0	-0.086	-0.070	34.185	0.000	0.000	0.000	0.000	0.000	0.000
83	A	341	CYS	0	0.069	-0.001	37.724	0.005	0.005	0.000	0.000	0.000	0.000
84	A	342	SER	0	-0.038	-0.020	40.576	0.002	0.002	0.000	0.000	0.000	0.000
85	A	343	SER	0	-0.088	-0.023	36.095	0.002	0.002	0.000	0.000	0.000	0.000
86	A	344	ILE	0	-0.038	-0.049	38.227	0.003	0.003	0.000	0.000	0.000	0.000
87	A	345	ILE	0	-0.049	0.001	40.175	0.002	0.002	0.000	0.000	0.000	0.000
88	A	346	ASP	-1	-0.788	-0.928	39.815	0.004	0.004	0.000	0.000	0.000	0.000
89	A	347	GLY	0	-0.004	-0.001	39.657	0.003	0.003	0.000	0.000	0.000	0.000
90	A	348	ARG	1	0.808	0.907	32.786	0.009	0.009	0.000	0.000	0.000	0.000
91	A	349	PHE	0	0.120	0.059	33.936	0.003	0.003	0.000	0.000	0.000	0.000
92	A	350	ARG	1	1.013	0.992	33.298	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	351	GLU	-1	-0.872	-0.915	31.302	0.034	0.034	0.000	0.000	0.000	0.000
94	A	352	GLN	0	0.072	0.033	29.270	0.004	0.004	0.000	0.000	0.000	0.000
95	A	353	LYS	1	0.788	0.927	28.549	-0.024	-0.024	0.000	0.000	0.000	0.000
96	A	354	PHE	0	-0.059	-0.078	24.996	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	355	ARG	1	0.785	0.903	26.170	-0.023	-0.023	0.000	0.000	0.000	0.000
98	A	356	LEU	0	-0.049	-0.017	19.194	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	357	LYN	0	0.059	0.072	22.995	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	358	ARG	1	0.935	0.954	19.669	-0.152	-0.152	0.000	0.000	0.000	0.000
101	A	359	CYS	0	-0.063	-0.034	18.335	0.004	0.004	0.000	0.000	0.000	0.000
102	A	360	GLY	0	0.107	0.055	15.421	0.026	0.026	0.000	0.000	0.000	0.000
103	A	361	LEU	0	-0.012	0.009	16.163	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	362	GLU	-1	-0.816	-0.898	16.843	-0.020	-0.020	0.000	0.000	0.000	0.000
105	A	363	ARG	1	0.863	0.948	19.203	0.001	0.001	0.000	0.000	0.000	0.000
106	A	364	ARG	1	0.822	0.889	21.040	-0.038	-0.038	0.000	0.000	0.000	0.000
107	A	365	VAL	0	-0.039	0.018	24.437	0.004	0.004	0.000	0.000	0.000	0.000
108	A	366	TYR	0	-0.017	0.038	27.327	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	367	LEU	0	-0.100	-0.037	30.265	0.000	0.000	0.000	0.000	0.000	0.000
110	A	368	VAL	0	0.026	0.019	33.648	0.002	0.002	0.000	0.000	0.000	0.000
111	A	369	GLU	-1	-0.771	-0.898	36.431	-0.049	-0.049	0.000	0.000	0.000	0.000
112	A	370	GLU	-1	-0.850	-0.946	38.471	-0.028	-0.028	0.000	0.000	0.000	0.000
113	A	371	HIS	1	0.766	0.884	39.200	0.035	0.035	0.000	0.000	0.000	0.000
114	A	372	GLY	0	0.046	0.036	44.075	0.002	0.002	0.000	0.000	0.000	0.000
115	A	373	SER	0	-0.002	0.002	47.862	0.000	0.000	0.000	0.000	0.000	0.000
116	A	374	VAL	0	-0.002	-0.007	50.677	0.002	0.002	0.000	0.000	0.000	0.000
117	A	375	HIS	0	-0.052	-0.057	46.420	0.001	0.001	0.000	0.000	0.000	0.000
118	A	376	ASN	0	-0.017	-0.011	44.247	0.001	0.001	0.000	0.000	0.000	0.000
119	A	377	LEU	0	-0.026	-0.012	47.251	0.001	0.001	0.000	0.000	0.000	0.000
120	A	378	SER	0	0.003	-0.016	48.098	0.000	0.000	0.000	0.000	0.000	0.000
121	A	379	LEU	0	0.006	0.005	44.243	0.001	0.001	0.000	0.000	0.000	0.000
122	A	380	PRO	0	-0.012	-0.014	48.157	0.001	0.001	0.000	0.000	0.000	0.000
123	A	381	GLU	-1	-0.863	-0.912	46.350	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	382	SER	0	0.147	0.031	45.795	0.000	0.000	0.000	0.000	0.000	0.000
125	A	383	THR	0	0.025	0.040	45.008	0.000	0.000	0.000	0.000	0.000	0.000
126	A	384	LEU	0	0.037	0.023	41.498	0.001	0.001	0.000	0.000	0.000	0.000
127	A	385	LEU	0	-0.093	-0.041	41.531	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	386	GLN	0	-0.051	-0.037	40.999	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	387	ALA	0	-0.037	-0.021	38.928	0.002	0.002	0.000	0.000	0.000	0.000
130	A	388	VAL	0	-0.007	0.006	36.714	0.000	0.000	0.000	0.000	0.000	0.000
131	A	389	THR	0	0.017	0.015	36.033	0.003	0.003	0.000	0.000	0.000	0.000
132	A	390	ASN	0	0.065	0.020	35.632	0.003	0.003	0.000	0.000	0.000	0.000
133	A	391	THR	0	-0.020	-0.008	30.789	0.002	0.002	0.000	0.000	0.000	0.000
134	A	392	GLN	0	-0.139	-0.054	30.978	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	393	VAL	0	-0.007	-0.002	31.510	0.002	0.002	0.000	0.000	0.000	0.000
136	A	394	ILE	0	-0.013	-0.005	28.752	0.005	0.005	0.000	0.000	0.000	0.000
137	A	395	ASP	-1	-0.843	-0.919	28.216	0.017	0.017	0.000	0.000	0.000	0.000
138	A	396	GLY	0	-0.009	0.005	26.565	0.003	0.003	0.000	0.000	0.000	0.000
139	A	397	PHE	0	-0.013	-0.078	26.279	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	398	PHE	0	-0.047	-0.028	28.525	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	399	VAL	0	0.054	0.041	31.216	0.003	0.003	0.000	0.000	0.000	0.000
142	A	400	LYS	1	0.873	0.900	34.000	0.048	0.048	0.000	0.000	0.000	0.000
143	A	401	ARG	1	0.930	0.965	35.935	0.027	0.027	0.000	0.000	0.000	0.000
144	A	402	THR	0	-0.001	0.015	34.087	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	403	ALA	0	0.003	0.020	37.486	0.001	0.001	0.000	0.000	0.000	0.000
146	A	404	ASP	-1	-0.811	-0.902	40.516	-0.051	-0.051	0.000	0.000	0.000	0.000
147	A	405	ILE	0	0.123	0.031	38.280	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	406	LYS	1	0.927	0.985	37.534	0.060	0.060	0.000	0.000	0.000	0.000
149	A	407	GLU	-1	-0.830	-0.910	36.329	-0.060	-0.060	0.000	0.000	0.000	0.000
150	A	408	SER	0	-0.102	-0.058	35.418	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	409	ALA	0	0.012	-0.004	32.792	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	410	ALA	0	0.013	0.011	32.425	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	411	TYR	0	0.013	-0.016	28.319	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	412	LEU	0	0.049	0.041	28.205	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	413	ALA	0	0.012	-0.002	27.356	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	414	LEU	0	-0.068	-0.020	26.674	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	415	LEU	0	0.020	-0.003	23.468	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	416	THR	0	0.004	-0.031	23.571	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	417	ARG	1	0.894	0.969	23.138	0.148	0.148	0.000	0.000	0.000	0.000
160	A	418	GLY	0	0.015	0.008	23.409	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	419	LEU	0	0.018	0.032	23.067	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	420	GLN	0	-0.040	-0.018	18.883	0.015	0.015	0.000	0.000	0.000	0.000
163	A	421	ARG	0	-0.052	-0.037	18.776	-0.025	-0.025	0.000	0.000	0.000	0.000
164	A	422	LEU	0	-0.040	-0.010	20.367	0.019	0.019	0.000	0.000	0.000	0.000
165	A	423	TYR	0	-0.058	-0.042	12.055	0.020	0.020	0.000	0.000	0.000	0.000
166	A	424	GLN	0	0.020	-0.013	15.633	0.000	0.000	0.000	0.000	0.000	0.000
167	A	425	GLY	0	0.047	0.050	15.849	0.027	0.027	0.000	0.000	0.000	0.000
168	A	426	HIS	0	-0.005	-0.003	11.269	-0.021	-0.021	0.000	0.000	0.000	0.000
169	A	427	THR	0	-0.056	-0.015	6.533	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	428	LEU	0	0.031	0.020	7.910	-0.177	-0.177	0.000	0.000	0.000	0.000
171	A	429	ARG	1	0.895	0.962	3.831	-0.006	0.177	0.000	-0.035	-0.147	0.000
172	A	430	SER	0	0.051	-0.005	4.543	0.014	0.089	-0.001	-0.005	-0.068	0.000
173	A	431	ARG	1	0.936	0.975	4.669	-0.865	-0.781	-0.001	-0.005	-0.077	0.000
174	A	432	PRO	0	0.071	0.093	5.620	0.152	0.152	0.000	0.000	0.000	0.000
175	A	449	PRO	0	-0.029	-0.028	16.463	0.004	0.004	0.000	0.000	0.000	0.000
176	A	450	LEU	0	-0.020	0.001	12.714	-0.040	-0.040	0.000	0.000	0.000	0.000
177	A	451	CYS	0	0.017	-0.002	9.005	-0.052	-0.052	0.000	0.000	0.000	0.000
178	A	452	SER	0	-0.059	-0.051	9.393	0.056	0.056	0.000	0.000	0.000	0.000
179	A	453	LEU	0	-0.075	-0.053	8.615	0.071	0.071	0.000	0.000	0.000	0.000
180	A	454	LEU	0	0.096	0.065	7.810	0.227	0.227	0.000	0.000	0.000	0.000
181	A	455	THR	0	-0.009	0.011	7.344	-0.263	-0.263	0.000	0.000	0.000	0.000
182	A	456	PHE	0	0.077	0.027	9.707	0.157	0.157	0.000	0.000	0.000	0.000
183	A	457	SER	0	0.042	0.028	11.655	0.104	0.104	0.000	0.000	0.000	0.000
184	A	458	ASP	-1	-0.920	-0.960	13.070	0.209	0.209	0.000	0.000	0.000	0.000
185	A	459	PHE	0	-0.036	0.165	13.398	0.035	0.035	0.000	0.000	0.000	0.000
186	A	460	ASN	0	0.061	0.018	17.859	0.016	0.016	0.000	0.000	0.000	0.000
187	A	461	ALA	0	-0.041	-0.021	18.100	0.013	0.013	0.000	0.000	0.000	0.000
188	A	462	GLY	0	0.176	-0.117	17.103	0.016	0.016	0.000	0.000	0.000	0.000
189	A	463	ALA	0	0.050	0.024	18.172	0.037	0.037	0.000	0.000	0.000	0.000
190	A	464	ILE	0	-0.063	-0.040	20.462	0.014	0.014	0.000	0.000	0.000	0.000
191	A	465	LYS	1	0.776	0.919	16.061	-0.223	-0.223	0.000	0.000	0.000	0.000
192	A	466	ASN	0	0.044	-0.023	22.685	0.011	0.011	0.000	0.000	0.000	0.000
193	A	467	LYS	1	0.802	0.946	24.267	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	468	ALA	0	0.033	0.023	26.071	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	469	GLN	0	0.014	0.011	28.601	0.010	0.010	0.000	0.000	0.000	0.000
196	A	470	SER	0	0.072	0.041	31.300	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	471	VAL	0	-0.019	-0.028	32.892	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	472	ARG	1	0.890	0.929	28.029	-0.099	-0.099	0.000	0.000	0.000	0.000
199	A	473	GLU	-1	-0.858	-0.929	31.501	0.076	0.076	0.000	0.000	0.000	0.000
200	A	474	VAL	0	-0.032	-0.004	35.141	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	475	PHE	0	0.070	0.041	37.346	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	476	ALA	0	0.071	-0.016	39.556	0.001	0.001	0.000	0.000	0.000	0.000
203	A	477	ARG	1	0.922	0.976	35.112	-0.033	-0.033	0.000	0.000	0.000	0.000
204	A	478	GLN	0	0.033	0.005	39.722	0.000	0.000	0.000	0.000	0.000	0.000
205	A	479	LEU	0	-0.033	0.020	42.841	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	480	MET	0	-0.043	-0.034	39.461	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	481	GLN	0	-0.016	0.007	43.087	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	482	VAL	0	0.055	0.017	46.174	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	483	ARG	1	0.949	0.985	49.011	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	484	GLY	0	-0.030	-0.023	50.556	0.000	0.000	0.000	0.000	0.000	0.000
211	A	485	VAL	0	0.020	0.032	46.655	0.001	0.001	0.000	0.000	0.000	0.000
212	A	486	SER	0	-0.025	-0.018	45.579	0.001	0.001	0.000	0.000	0.000	0.000
213	A	487	GLY	0	0.104	0.051	41.595	0.000	0.000	0.000	0.000	0.000	0.000
214	A	488	GLU	-1	-0.884	-0.932	42.320	0.043	0.043	0.000	0.000	0.000	0.000
215	A	489	LYS	1	0.906	0.909	43.942	-0.034	-0.034	0.000	0.000	0.000	0.000
216	A	490	ALA	0	0.059	0.035	44.518	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	491	ALA	0	-0.077	-0.042	41.602	0.001	0.001	0.000	0.000	0.000	0.000
218	A	492	ALA	0	0.052	0.028	40.782	0.002	0.002	0.000	0.000	0.000	0.000
219	A	493	LEU	0	-0.022	-0.005	43.529	0.001	0.001	0.000	0.000	0.000	0.000
220	A	494	VAL	0	0.044	0.025	39.836	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	495	ASP	-1	-0.973	-0.952	41.082	0.066	0.066	0.000	0.000	0.000	0.000
222	A	496	ARG	1	0.988	0.999	42.305	-0.045	-0.045	0.000	0.000	0.000	0.000
223	A	497	TYR	0	-0.049	-0.028	45.199	0.001	0.001	0.000	0.000	0.000	0.000
224	A	498	SER	0	0.044	0.014	40.268	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	499	THR	0	-0.072	-0.054	41.386	0.000	0.000	0.000	0.000	0.000	0.000
226	A	500	PRO	0	0.036	0.004	42.586	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	501	ALA	0	0.050	0.023	45.570	0.000	0.000	0.000	0.000	0.000	0.000
228	A	502	SER	0	0.017	0.016	44.140	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	503	LEU	0	0.003	0.010	47.146	0.000	0.000	0.000	0.000	0.000	0.000
230	A	504	LEU	0	-0.035	-0.019	48.669	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	505	ALA	0	0.056	0.036	50.241	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	506	ALA	0	-0.082	-0.037	50.888	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	507	TYR	0	-0.038	-0.050	52.220	0.001	0.001	0.000	0.000	0.000	0.000
234	A	508	ASP	-1	-0.932	-0.955	54.458	0.026	0.026	0.000	0.000	0.000	0.000
235	A	509	ALA	0	0.002	0.023	56.377	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	510	CYS	0	-0.007	-0.016	58.126	0.000	0.000	0.000	0.000	0.000	0.000
237	A	511	ALA	0	-0.013	0.019	61.367	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	512	THR	0	-0.022	-0.009	64.604	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	513	PRO	0	0.054	0.008	62.514	0.001	0.001	0.000	0.000	0.000	0.000
240	A	514	LYS	1	0.953	0.985	62.880	-0.016	-0.016	0.000	0.000	0.000	0.000
241	A	515	GLU	-1	-0.920	-0.966	62.723	0.023	0.023	0.000	0.000	0.000	0.000
242	A	516	GLN	0	0.011	0.015	57.514	0.000	0.000	0.000	0.000	0.000	0.000
243	A	517	GLU	-1	-0.884	-0.953	58.318	0.019	0.019	0.000	0.000	0.000	0.000
244	A	518	THR	0	-0.050	-0.042	58.490	0.000	0.000	0.000	0.000	0.000	0.000
245	A	519	LEU	0	0.015	0.025	53.561	0.001	0.001	0.000	0.000	0.000	0.000
246	A	520	LEU	0	-0.034	-0.022	50.754	0.001	0.001	0.000	0.000	0.000	0.000
247	A	521	SER	0	-0.008	0.002	54.195	0.001	0.001	0.000	0.000	0.000	0.000
248	A	522	THR	0	-0.067	-0.067	54.174	0.000	0.000	0.000	0.000	0.000	0.000
249	A	523	ILE	0	0.065	0.008	48.092	0.001	0.001	0.000	0.000	0.000	0.000
250	A	524	LYN	0	0.008	0.030	50.870	0.002	0.002	0.000	0.000	0.000	0.000
251	A	525	CYS	0	0.012	0.033	46.362	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	526	GLY	0	0.058	0.037	43.498	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	527	ARG	1	0.996	0.995	41.552	-0.057	-0.057	0.000	0.000	0.000	0.000
254	A	528	LEU	0	-0.063	-0.025	43.898	0.001	0.001	0.000	0.000	0.000	0.000
255	A	529	GLN	0	-0.009	-0.004	46.932	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	530	ARG	1	0.729	0.839	46.380	-0.044	-0.044	0.000	0.000	0.000	0.000
257	A	531	ASN	0	-0.006	-0.016	51.100	0.000	0.000	0.000	0.000	0.000	0.000
258	A	532	LEU	0	0.026	0.059	50.127	0.001	0.001	0.000	0.000	0.000	0.000
259	A	533	GLY	0	0.010	0.006	53.280	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	534	PRO	0	0.069	0.020	55.594	0.000	0.000	0.000	0.000	0.000	0.000
261	A	535	ALA	0	-0.004	-0.012	57.744	0.000	0.000	0.000	0.000	0.000	0.000
262	A	536	LEU	0	0.016	0.008	50.595	0.000	0.000	0.000	0.000	0.000	0.000
263	A	537	SER	0	0.052	0.032	54.570	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	538	ARG	1	1.009	1.014	55.494	-0.018	-0.018	0.000	0.000	0.000	0.000
265	A	539	THR	0	-0.034	-0.035	56.023	0.000	0.000	0.000	0.000	0.000	0.000
266	A	540	LEU	0	-0.036	0.009	49.981	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	541	SER	0	0.100	0.009	53.878	0.000	0.000	0.000	0.000	0.000	0.000
268	A	542	GLN	0	0.020	0.006	55.764	0.000	0.000	0.000	0.000	0.000	0.000
269	A	543	LEU	0	-0.132	-0.041	51.456	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	544	TYR	0	-0.047	-0.033	47.538	0.001	0.001	0.000	0.000	0.000	0.000
271	A	545	CYS	0	0.017	0.019	54.199	0.000	0.000	0.000	0.000	0.000	0.000
272	A	546	SER	0	-0.034	-0.017	56.996	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	547	TYR	0	-0.014	0.022	58.069	0.000	0.000	0.000	0.000	0.000	0.000
274	A	548	GLY	0	-0.026	-0.033	59.295	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	549	PRO	0	-0.054	-0.045	59.296	0.001	0.001	0.000	0.000	0.000	0.000
276	A	550	LEU	0	0.058	0.049	54.336	0.000	0.000	0.000	0.000	0.000	0.000
277	A	551	THR	0	-0.020	-0.001	56.911	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:259:PRO)