FMO DATABASE

FMODB ID: JLQ89

Calculation Name: 2YMO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YMO

Chain ID: A

ChEMBL ID:

UniProt ID: C6KSX0

Base Structure: X-ray

Registration Date: 2023-06-22

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	223
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2654608.393654
FMO2-HF: Nuclear repulsion	2560871.129001
FMO2-HF: Total energy	-93737.264653
FMO2-MP2: Total energy	-94002.689139

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:29:LEU)

Summations of interaction energy for fragment #1(A:29:LEU)

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.
-12.769	-3.998	8.433	-4.962	-12.242	-0.027

Interaction energy analysis for fragmet #1(A:29:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.015

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	31	CYS	0	-0.041	0.007	3.862	0.155	2.321	-0.026	-1.095	-1.045	0.000
4	A	32	ASP	-1	-0.752	-0.886	6.708	0.360	0.360	0.000	0.000	0.000	0.000
5	A	33	PHE	0	0.024	0.004	9.693	0.078	0.078	0.000	0.000	0.000	0.000
6	A	34	ASN	0	-0.036	-0.010	12.663	-0.099	-0.099	0.000	0.000	0.000	0.000
7	A	35	ASP	-1	-0.892	-0.970	13.424	0.480	0.480	0.000	0.000	0.000	0.000
8	A	36	VAL	0	-0.033	-0.005	9.222	0.022	0.022	0.000	0.000	0.000	0.000
9	A	37	TYR	0	-0.040	-0.023	6.519	-0.513	-0.513	0.000	0.000	0.000	0.000
10	A	38	LYS	1	0.833	0.921	12.576	-0.653	-0.653	0.000	0.000	0.000	0.000
11	A	39	LEU	0	0.025	0.011	15.323	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	40	GLU	-1	-0.840	-0.886	18.121	0.412	0.412	0.000	0.000	0.000	0.000
13	A	41	PHE	0	-0.046	-0.038	21.363	0.007	0.007	0.000	0.000	0.000	0.000
14	A	42	HIS	0	0.010	0.009	21.753	-0.035	-0.035	0.000	0.000	0.000	0.000
15	A	43	PRO	0	0.010	-0.017	26.479	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	44	ASN	0	-0.050	-0.031	30.265	0.008	0.008	0.000	0.000	0.000	0.000
17	A	45	GLN	0	0.011	-0.006	24.355	0.014	0.014	0.000	0.000	0.000	0.000
18	A	46	GLN	0	0.036	0.028	29.298	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	47	THR	0	-0.013	-0.008	26.567	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	48	SER	0	-0.007	0.021	22.910	0.004	0.004	0.000	0.000	0.000	0.000
21	A	49	VAL	0	-0.003	-0.006	19.289	0.007	0.007	0.000	0.000	0.000	0.000
22	A	50	THR	0	0.008	-0.005	17.152	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	51	LYS	1	0.833	0.918	13.620	-0.697	-0.697	0.000	0.000	0.000	0.000
24	A	52	LEU	0	0.017	0.010	12.115	-0.088	-0.088	0.000	0.000	0.000	0.000
25	A	54	ASN	0	-0.003	-0.017	7.631	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	55	LEU	0	-0.023	-0.010	2.231	-0.607	0.325	3.100	-1.300	-2.732	-0.003
27	A	56	THR	0	0.009	-0.006	3.416	-0.656	-0.200	0.024	-0.137	-0.343	0.000
28	A	57	PRO	0	-0.019	0.009	2.343	-2.948	-1.481	2.031	-0.953	-2.546	-0.001
29	A	58	ASN	0	-0.026	-0.037	2.969	2.809	1.721	0.161	1.190	-0.262	0.000
30	A	59	VAL	0	0.020	0.002	6.357	-0.100	-0.100	0.000	0.000	0.000	0.000
31	A	60	LEU	0	-0.042	-0.015	8.791	-0.085	-0.085	0.000	0.000	0.000	0.000
32	A	61	GLU	-1	-0.821	-0.894	2.715	-10.081	-7.286	1.040	-1.536	-2.299	-0.019
33	A	62	LYS	1	0.875	0.954	5.255	1.053	1.208	-0.001	-0.022	-0.132	0.000
34	A	63	VAL	0	0.040	0.026	2.201	-3.185	-1.551	2.097	-1.137	-2.594	-0.004
35	A	64	THR	0	-0.016	0.004	3.560	0.400	0.654	0.007	0.028	-0.289	0.000
36	A	65	ILE	0	0.009	-0.002	5.980	0.440	0.440	0.000	0.000	0.000	0.000
37	A	66	LYS	1	0.882	0.963	8.688	-0.776	-0.776	0.000	0.000	0.000	0.000
38	A	67	CYS	0	-0.049	-0.007	11.593	0.072	0.072	0.000	0.000	0.000	0.000
39	A	68	GLY	0	0.097	0.057	14.501	-0.070	-0.070	0.000	0.000	0.000	0.000
40	A	69	SER	0	-0.028	-0.048	17.146	0.011	0.011	0.000	0.000	0.000	0.000
41	A	70	ASP	-1	-0.803	-0.877	19.812	0.178	0.178	0.000	0.000	0.000	0.000
42	A	71	LYS	1	0.806	0.910	22.408	-0.206	-0.206	0.000	0.000	0.000	0.000
43	A	72	LEU	0	-0.014	0.009	18.037	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	73	ASN	0	0.010	0.006	20.656	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	74	TYR	0	-0.034	-0.023	16.692	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	75	ASN	0	0.011	0.006	19.596	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	76	LEU	0	0.014	-0.008	12.941	0.051	0.051	0.000	0.000	0.000	0.000
48	A	77	TYR	0	-0.036	0.010	16.728	-0.049	-0.049	0.000	0.000	0.000	0.000
49	A	78	PRO	0	0.107	0.031	15.692	0.039	0.039	0.000	0.000	0.000	0.000
50	A	79	PRO	0	0.021	-0.008	16.267	0.008	0.008	0.000	0.000	0.000	0.000
51	A	80	THR	0	0.045	0.022	14.082	0.003	0.003	0.000	0.000	0.000	0.000
52	A	81	CYS	0	-0.172	-0.048	11.037	-0.074	-0.074	0.000	0.000	0.000	0.000
53	A	82	PHE	0	0.035	0.012	10.407	0.001	0.001	0.000	0.000	0.000	0.000
54	A	83	GLU	-1	-0.969	-0.983	13.120	-0.164	-0.164	0.000	0.000	0.000	0.000
55	A	117	ILE	0	-0.013	-0.022	16.145	0.010	0.010	0.000	0.000	0.000	0.000
56	A	118	ASN	0	-0.044	-0.021	16.628	-0.076	-0.076	0.000	0.000	0.000	0.000
57	A	119	GLU	-1	-0.908	-0.975	10.781	0.123	0.123	0.000	0.000	0.000	0.000
58	A	120	VAL	0	0.004	0.016	10.783	-0.060	-0.060	0.000	0.000	0.000	0.000
59	A	121	SER	0	-0.075	-0.071	7.056	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	122	PHE	0	0.068	0.039	7.636	0.050	0.050	0.000	0.000	0.000	0.000
61	A	123	ARG	1	0.878	0.926	6.958	0.880	0.880	0.000	0.000	0.000	0.000
62	A	124	ILE	0	0.041	0.033	5.206	0.210	0.210	0.000	0.000	0.000	0.000
63	A	125	PRO	0	0.053	0.036	9.355	-0.113	-0.113	0.000	0.000	0.000	0.000
64	A	126	PRO	0	-0.003	-0.012	12.814	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	127	ASN	0	-0.009	-0.011	12.603	0.118	0.118	0.000	0.000	0.000	0.000
66	A	128	MET	0	-0.025	-0.020	15.818	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	129	MET	0	0.010	0.028	17.033	0.023	0.023	0.000	0.000	0.000	0.000
68	A	130	PRO	0	-0.006	-0.014	15.766	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	131	GLU	-1	-0.897	-0.929	13.988	-0.148	-0.148	0.000	0.000	0.000	0.000
70	A	132	LYS	1	0.897	0.947	14.714	0.016	0.016	0.000	0.000	0.000	0.000
71	A	133	PRO	0	-0.005	-0.006	11.047	-0.035	-0.035	0.000	0.000	0.000	0.000
72	A	134	ILE	0	0.028	0.036	10.891	0.025	0.025	0.000	0.000	0.000	0.000
73	A	135	TYR	0	-0.062	-0.062	10.848	0.053	0.053	0.000	0.000	0.000	0.000
74	A	137	PHE	0	-0.006	-0.004	13.224	0.107	0.107	0.000	0.000	0.000	0.000
75	A	139	GLU	-1	-0.812	-0.898	15.376	0.251	0.251	0.000	0.000	0.000	0.000
76	A	140	ASN	0	0.002	-0.013	19.010	-0.047	-0.047	0.000	0.000	0.000	0.000
77	A	141	LYS	1	0.918	0.955	21.503	-0.182	-0.182	0.000	0.000	0.000	0.000
78	A	142	LYS	1	0.917	0.944	25.146	-0.218	-0.218	0.000	0.000	0.000	0.000
79	A	158	ASP	-1	-0.902	-0.913	29.685	0.154	0.154	0.000	0.000	0.000	0.000
80	A	159	ILE	0	-0.023	-0.009	27.100	0.008	0.008	0.000	0.000	0.000	0.000
81	A	160	ILE	0	-0.017	-0.022	21.079	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	161	ASN	0	0.001	0.031	20.237	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	162	ARG	1	0.857	0.900	17.811	-0.314	-0.314	0.000	0.000	0.000	0.000
84	A	163	GLY	0	0.034	0.001	13.761	0.045	0.045	0.000	0.000	0.000	0.000
85	A	164	ILE	0	-0.040	-0.013	13.258	-0.054	-0.054	0.000	0.000	0.000	0.000
86	A	165	VAL	0	0.023	-0.006	7.454	0.185	0.185	0.000	0.000	0.000	0.000
87	A	166	GLU	-1	-0.816	-0.878	8.821	0.275	0.275	0.000	0.000	0.000	0.000
88	A	167	ILE	0	-0.019	-0.012	5.349	0.239	0.239	0.000	0.000	0.000	0.000
89	A	168	ILE	0	0.023	0.004	7.074	-0.116	-0.116	0.000	0.000	0.000	0.000
90	A	169	ILE	0	0.013	0.008	7.372	-0.218	-0.218	0.000	0.000	0.000	0.000
91	A	170	PRO	0	-0.045	0.006	7.214	0.084	0.084	0.000	0.000	0.000	0.000
92	A	171	SER	0	0.009	-0.017	9.550	0.049	0.049	0.000	0.000	0.000	0.000
93	A	172	LEU	0	-0.061	-0.027	13.131	-0.055	-0.055	0.000	0.000	0.000	0.000
94	A	173	ASN	0	0.004	-0.011	15.176	0.070	0.070	0.000	0.000	0.000	0.000
95	A	174	GLU	-1	-0.899	-0.942	18.018	-0.331	-0.331	0.000	0.000	0.000	0.000
96	A	175	LYS	1	0.902	0.935	18.607	0.229	0.229	0.000	0.000	0.000	0.000
97	A	176	VAL	0	-0.007	0.002	16.273	-0.021	-0.021	0.000	0.000	0.000	0.000
98	A	177	LYS	1	0.809	0.893	18.858	0.429	0.429	0.000	0.000	0.000	0.000
99	A	178	GLY	0	0.037	-0.004	21.314	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	179	CYS	0	-0.120	-0.041	23.022	0.020	0.020	0.000	0.000	0.000	0.000
101	A	180	ASP	-1	-0.675	-0.788	24.813	-0.247	-0.247	0.000	0.000	0.000	0.000
102	A	181	PHE	0	-0.028	-0.025	26.144	0.017	0.017	0.000	0.000	0.000	0.000
103	A	182	THR	0	-0.083	-0.058	27.035	0.009	0.009	0.000	0.000	0.000	0.000
104	A	183	THR	0	0.003	-0.019	26.754	0.013	0.013	0.000	0.000	0.000	0.000
105	A	184	SER	0	-0.021	-0.022	28.691	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	185	GLU	-1	-0.875	-0.906	29.290	-0.161	-0.161	0.000	0.000	0.000	0.000
107	A	186	SER	0	-0.054	-0.049	24.169	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	187	THR	0	0.020	-0.002	21.231	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	188	ILE	0	-0.037	0.002	18.101	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	189	PHE	0	0.014	0.010	19.715	-0.026	-0.026	0.000	0.000	0.000	0.000
111	A	190	SER	0	-0.015	-0.009	22.422	0.016	0.016	0.000	0.000	0.000	0.000
112	A	191	LYS	1	0.877	0.934	24.540	0.229	0.229	0.000	0.000	0.000	0.000
113	A	192	GLY	0	0.032	0.017	26.414	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	193	TYR	0	-0.022	-0.003	28.804	0.006	0.006	0.000	0.000	0.000	0.000
115	A	194	SER	0	0.003	-0.034	31.764	0.000	0.000	0.000	0.000	0.000	0.000
116	A	195	ILE	0	0.050	0.005	34.321	0.000	0.000	0.000	0.000	0.000	0.000
117	A	196	ASN	0	0.028	0.003	35.925	0.000	0.000	0.000	0.000	0.000	0.000
118	A	197	GLU	-1	-0.843	-0.877	35.472	-0.137	-0.137	0.000	0.000	0.000	0.000
119	A	198	ILE	0	0.047	0.020	32.838	0.002	0.002	0.000	0.000	0.000	0.000
120	A	199	SER	0	-0.042	-0.011	36.292	0.005	0.005	0.000	0.000	0.000	0.000
121	A	200	ASN	0	0.020	-0.023	39.578	0.001	0.001	0.000	0.000	0.000	0.000
122	A	201	LYS	1	0.814	0.949	39.274	0.117	0.117	0.000	0.000	0.000	0.000
123	A	202	SER	0	-0.044	-0.040	44.036	0.003	0.003	0.000	0.000	0.000	0.000
124	A	203	SER	0	0.055	0.003	47.100	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	204	ASN	0	0.010	0.008	48.466	0.001	0.001	0.000	0.000	0.000	0.000
126	A	205	ASN	0	0.014	0.045	43.251	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	206	GLN	0	0.033	-0.008	43.173	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	207	GLN	0	-0.043	-0.015	41.316	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	208	ASP	-1	-0.842	-0.926	36.169	-0.132	-0.132	0.000	0.000	0.000	0.000
130	A	209	ILE	0	-0.053	-0.019	32.995	0.002	0.002	0.000	0.000	0.000	0.000
131	A	210	VAL	0	-0.002	0.004	33.065	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	212	THR	0	0.027	0.007	28.723	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	213	VAL	0	-0.014	0.004	23.439	0.006	0.006	0.000	0.000	0.000	0.000
134	A	214	LYS	1	0.828	0.919	26.305	0.219	0.219	0.000	0.000	0.000	0.000
135	A	215	ALA	0	0.016	0.012	21.313	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	216	HIS	1	0.854	0.928	19.049	0.406	0.406	0.000	0.000	0.000	0.000
137	A	217	ALA	0	0.053	0.019	18.277	-0.035	-0.035	0.000	0.000	0.000	0.000
138	A	218	ASN	0	0.009	0.002	13.800	-0.026	-0.026	0.000	0.000	0.000	0.000
139	A	219	ASP	-1	-0.783	-0.872	14.851	-0.459	-0.459	0.000	0.000	0.000	0.000
140	A	220	LEU	0	-0.033	-0.012	12.526	-0.048	-0.048	0.000	0.000	0.000	0.000
141	A	221	ILE	0	-0.015	-0.013	15.793	0.063	0.063	0.000	0.000	0.000	0.000
142	A	222	GLY	0	0.038	-0.004	17.409	-0.054	-0.054	0.000	0.000	0.000	0.000
143	A	223	PHE	0	-0.047	-0.024	19.718	0.031	0.031	0.000	0.000	0.000	0.000
144	A	224	LYS	1	0.951	0.981	21.620	0.216	0.216	0.000	0.000	0.000	0.000
145	A	225	CYS	0	-0.033	0.008	23.947	0.006	0.006	0.000	0.000	0.000	0.000
146	A	226	PRO	0	0.065	0.027	26.903	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	227	SER	0	0.003	0.006	27.452	0.000	0.000	0.000	0.000	0.000	0.000
148	A	228	ASN	0	-0.021	-0.014	28.671	0.006	0.006	0.000	0.000	0.000	0.000
149	A	229	TYR	0	-0.003	0.007	30.670	0.010	0.010	0.000	0.000	0.000	0.000
150	A	230	SER	0	0.021	0.017	30.147	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	231	VAL	0	0.008	-0.019	25.451	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	232	GLU	-1	-0.856	-0.887	28.724	-0.146	-0.146	0.000	0.000	0.000	0.000
153	A	233	PRO	0	0.024	-0.004	26.215	0.001	0.001	0.000	0.000	0.000	0.000
154	A	234	HIS	0	0.065	0.018	25.123	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	235	ASP	-1	-0.813	-0.894	22.809	-0.265	-0.265	0.000	0.000	0.000	0.000
156	A	236	CYS	0	-0.063	-0.004	22.411	-0.028	-0.028	0.000	0.000	0.000	0.000
157	A	237	PHE	0	0.019	-0.009	18.847	-0.033	-0.033	0.000	0.000	0.000	0.000
158	A	238	VAL	0	-0.006	0.013	19.018	-0.024	-0.024	0.000	0.000	0.000	0.000
159	A	239	SER	0	-0.040	-0.039	21.231	0.024	0.024	0.000	0.000	0.000	0.000
160	A	240	ALA	0	0.023	0.004	24.502	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	241	PHE	0	0.010	0.021	26.768	0.013	0.013	0.000	0.000	0.000	0.000
162	A	242	ASN	0	-0.008	-0.006	29.780	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	243	LEU	0	-0.003	-0.011	31.808	0.009	0.009	0.000	0.000	0.000	0.000
164	A	244	SER	0	-0.041	-0.027	34.127	0.007	0.007	0.000	0.000	0.000	0.000
165	A	245	GLY	0	0.011	0.007	35.565	0.006	0.006	0.000	0.000	0.000	0.000
166	A	246	LYS	1	0.896	0.962	32.661	0.156	0.156	0.000	0.000	0.000	0.000
167	A	247	ASN	0	0.044	0.011	28.251	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	248	GLU	-1	-0.896	-0.936	28.295	-0.157	-0.157	0.000	0.000	0.000	0.000
169	A	249	ASN	0	0.024	0.005	22.511	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	250	LEU	0	-0.012	-0.012	21.796	0.013	0.013	0.000	0.000	0.000	0.000
171	A	251	GLU	-1	-0.811	-0.928	18.575	-0.333	-0.333	0.000	0.000	0.000	0.000
172	A	252	ASN	0	-0.052	-0.015	20.772	0.001	0.001	0.000	0.000	0.000	0.000
173	A	253	LYS	1	0.828	0.899	23.241	0.210	0.210	0.000	0.000	0.000	0.000
174	A	254	LEU	0	0.037	0.010	20.154	0.004	0.004	0.000	0.000	0.000	0.000
175	A	255	LYS	1	0.874	0.973	16.894	0.299	0.299	0.000	0.000	0.000	0.000
176	A	256	LEU	0	-0.023	-0.007	16.266	-0.045	-0.045	0.000	0.000	0.000	0.000
177	A	257	THR	0	-0.012	-0.007	11.086	-0.060	-0.060	0.000	0.000	0.000	0.000
178	A	258	ASN	0	-0.021	-0.033	6.901	0.080	0.080	0.000	0.000	0.000	0.000
179	A	259	ILE	0	0.007	0.017	10.874	0.023	0.023	0.000	0.000	0.000	0.000
180	A	260	ILE	0	-0.057	-0.025	11.512	-0.048	-0.048	0.000	0.000	0.000	0.000
181	A	261	MET	0	-0.003	0.002	15.373	0.027	0.027	0.000	0.000	0.000	0.000
182	A	262	ASP	-1	-0.819	-0.895	17.303	-0.351	-0.351	0.000	0.000	0.000	0.000
183	A	263	HIS	0	0.008	-0.020	19.161	0.021	0.021	0.000	0.000	0.000	0.000
184	A	264	TYR	0	-0.034	0.007	19.242	0.036	0.036	0.000	0.000	0.000	0.000
185	A	265	ASN	0	-0.075	-0.054	19.536	0.036	0.036	0.000	0.000	0.000	0.000
186	A	266	ASN	0	-0.036	-0.013	23.515	-0.016	-0.016	0.000	0.000	0.000	0.000
187	A	267	THR	0	-0.053	-0.027	18.796	0.004	0.004	0.000	0.000	0.000	0.000
188	A	268	PHE	0	0.009	0.010	18.758	-0.022	-0.022	0.000	0.000	0.000	0.000
189	A	269	TYR	0	0.011	-0.015	14.735	0.006	0.006	0.000	0.000	0.000	0.000
190	A	270	SER	0	0.029	0.015	14.495	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	271	ARG	1	0.908	0.958	10.363	1.010	1.010	0.000	0.000	0.000	0.000
192	A	272	LEU	0	-0.012	0.001	14.616	0.011	0.011	0.000	0.000	0.000	0.000
193	A	273	PRO	0	0.027	0.019	15.195	-0.067	-0.067	0.000	0.000	0.000	0.000
194	A	274	SER	0	0.038	0.011	14.166	0.029	0.029	0.000	0.000	0.000	0.000
195	A	275	LEU	0	-0.026	-0.013	16.040	0.043	0.043	0.000	0.000	0.000	0.000
196	A	276	ILE	0	-0.049	-0.011	19.749	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	277	SER	0	0.044	0.007	22.530	0.011	0.011	0.000	0.000	0.000	0.000
198	A	278	ASP	-1	-0.881	-0.932	25.664	-0.176	-0.176	0.000	0.000	0.000	0.000
199	A	279	ASN	0	-0.046	-0.025	26.614	-0.026	-0.026	0.000	0.000	0.000	0.000
200	A	280	TRP	0	0.010	0.004	25.540	0.014	0.014	0.000	0.000	0.000	0.000
201	A	281	LYS	1	0.840	0.902	27.589	0.161	0.161	0.000	0.000	0.000	0.000
202	A	282	PHE	0	-0.010	0.000	22.086	0.011	0.011	0.000	0.000	0.000	0.000
203	A	283	PHE	0	0.016	-0.009	27.718	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	285	VAL	0	0.008	0.001	28.023	0.004	0.004	0.000	0.000	0.000	0.000
205	A	287	SER	0	-0.040	-0.042	30.617	0.011	0.011	0.000	0.000	0.000	0.000
206	A	288	LYS	1	0.904	0.942	33.917	0.111	0.111	0.000	0.000	0.000	0.000
207	A	289	ASP	-1	-0.876	-0.934	36.518	-0.105	-0.105	0.000	0.000	0.000	0.000
208	A	290	ASN	0	-0.062	-0.048	40.276	0.003	0.003	0.000	0.000	0.000	0.000
209	A	291	GLU	-1	-0.831	-0.873	37.685	-0.105	-0.105	0.000	0.000	0.000	0.000
210	A	292	LYS	1	0.818	0.919	37.526	0.115	0.115	0.000	0.000	0.000	0.000
211	A	293	LYS	1	0.830	0.924	34.950	0.134	0.134	0.000	0.000	0.000	0.000
212	A	294	LEU	0	-0.016	-0.006	31.066	0.002	0.002	0.000	0.000	0.000	0.000
213	A	295	VAL	0	0.012	0.002	30.985	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	296	PHE	0	0.038	0.025	22.210	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	297	THR	0	0.030	-0.004	27.757	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	298	VAL	0	0.011	0.013	22.939	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	299	GLU	-1	-0.824	-0.916	26.171	-0.171	-0.171	0.000	0.000	0.000	0.000
218	A	300	ALA	0	0.035	0.027	23.734	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	301	SER	0	-0.013	-0.027	24.626	0.030	0.030	0.000	0.000	0.000	0.000
220	A	302	ILE	0	0.020	0.025	24.697	-0.020	-0.020	0.000	0.000	0.000	0.000
221	A	303	SER	0	-0.048	-0.032	22.815	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	304	SER	0	0.014	0.000	20.494	-0.019	-0.019	0.000	0.000	0.000	0.000
223	A	305	ALA	0	0.005	0.013	15.761	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:29:LEU)