FMO DATABASE

FMODB ID: 9MY12

Calculation Name: 1YB4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YB4

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZR83

Base Structure: X-ray

Registration Date: 2023-09-26

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	291
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3722362.809599
FMO2-HF: Nuclear repulsion	3612318.051578
FMO2-HF: Total energy	-110044.758021
FMO2-MP2: Total energy	-110359.980612

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-18.164	-11.103	6.274	-4.045	-9.29	0.001

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.001

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	3	LEU	0	0.009	-0.004	2.099	-2.507	-0.763	1.294	-0.974	-2.064	-0.004
4	A	4	GLY	0	0.061	0.021	5.525	0.597	0.597	0.000	0.000	0.000	0.000
5	A	5	PHE	0	-0.034	-0.014	8.989	-0.074	-0.074	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.019	-0.011	11.924	0.080	0.080	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.034	0.036	15.117	0.054	0.054	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.018	0.008	15.063	0.008	0.008	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.010	0.006	18.414	0.003	0.003	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.007	-0.025	20.511	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	11	MET	0	0.012	0.009	19.117	0.025	0.025	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.082	0.028	16.214	0.002	0.002	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.014	-0.001	15.473	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.017	0.002	16.299	0.020	0.020	0.000	0.000	0.000	0.000
15	A	15	MET	0	0.009	0.012	13.224	0.043	0.043	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.031	0.016	11.598	0.041	0.041	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.031	-0.020	11.879	0.085	0.085	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.031	-0.023	12.807	0.124	0.124	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.013	0.000	6.767	0.148	0.148	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.028	-0.019	8.764	0.361	0.361	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.832	0.902	10.807	-0.070	-0.070	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.023	-0.007	8.822	0.027	0.027	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.012	-0.001	9.188	0.323	0.323	0.000	0.000	0.000	0.000
24	A	24	HIS	1	0.799	0.909	2.718	-11.579	-10.160	1.385	-1.267	-1.537	0.014
25	A	25	GLN	0	0.061	0.032	6.205	-0.357	-0.357	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.008	-0.009	7.079	-0.515	-0.515	0.000	0.000	0.000	0.000
27	A	27	HIS	1	0.888	0.978	9.348	0.840	0.840	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.001	-0.013	11.795	-0.125	-0.125	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.077	0.033	14.129	0.025	0.025	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.029	-0.024	17.375	-0.020	-0.020	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.022	0.023	20.324	0.015	0.015	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.026	-0.001	23.759	0.017	0.017	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.001	0.001	23.442	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.002	-0.007	18.018	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.012	0.010	20.235	0.020	0.020	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.813	-0.937	20.258	0.008	0.008	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.818	-0.863	18.595	0.073	0.073	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.013	-0.010	14.736	0.022	0.022	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.035	-0.007	15.952	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.064	-0.037	17.676	0.016	0.016	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.052	-0.031	14.056	0.032	0.032	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.016	-0.002	13.068	0.079	0.079	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.049	-0.015	12.667	-0.076	-0.076	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.018	-0.014	13.260	0.022	0.022	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.016	-0.010	15.136	-0.100	-0.100	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.060	-0.026	14.878	0.017	0.017	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.864	-0.944	17.648	-0.235	-0.235	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.075	-0.023	19.239	0.018	0.018	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.055	0.015	16.872	-0.038	-0.038	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.810	0.903	15.657	0.324	0.324	0.000	0.000	0.000	0.000
51	A	51	GLN	0	0.001	-0.015	15.082	-0.052	-0.052	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.036	0.004	11.106	-0.081	-0.081	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.043	0.011	10.587	-0.201	-0.201	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.817	-0.863	10.151	-0.582	-0.582	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.056	-0.038	9.472	-0.059	-0.059	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.008	-0.015	6.240	-0.084	-0.084	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.815	-0.883	2.167	-2.457	-1.130	1.717	-0.972	-2.072	-0.007
58	A	58	ILE	0	-0.010	-0.003	2.272	-1.585	-0.479	1.765	-0.475	-2.396	-0.002
59	A	59	ILE	0	-0.020	-0.015	5.012	0.311	0.319	-0.001	-0.004	-0.002	0.000
60	A	60	PHE	0	0.025	0.006	5.891	0.155	0.155	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.030	0.023	10.974	0.102	0.102	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.028	-0.007	14.736	0.040	0.040	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.005	0.011	17.138	0.041	0.041	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.038	-0.026	20.534	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.843	-0.903	24.006	-0.218	-0.218	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.049	-0.010	23.872	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.021	0.006	23.839	-0.021	-0.021	0.000	0.000	0.000	0.000
68	A	68	GLN	0	0.013	-0.010	23.429	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.014	0.003	18.375	-0.024	-0.024	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.765	-0.864	19.687	-0.322	-0.322	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.926	-0.954	21.598	-0.309	-0.309	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.017	-0.006	16.652	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.027	-0.015	15.779	-0.054	-0.054	0.000	0.000	0.000	0.000
74	A	74	PHE	0	-0.111	-0.077	18.061	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.134	0.086	20.835	0.037	0.037	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-1.006	-1.003	21.792	-0.242	-0.242	0.000	0.000	0.000	0.000
77	A	77	HIS	0	-0.042	-0.028	21.515	-0.027	-0.027	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.052	0.022	18.839	-0.030	-0.030	0.000	0.000	0.000	0.000
79	A	79	CYS	0	-0.058	-0.035	13.801	-0.025	-0.025	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.062	0.039	15.511	-0.027	-0.027	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.902	0.942	18.234	0.278	0.278	0.000	0.000	0.000	0.000
82	A	82	THR	0	0.004	0.011	13.879	0.040	0.040	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.046	-0.021	13.316	-0.033	-0.033	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.075	0.018	11.368	-0.090	-0.090	0.000	0.000	0.000	0.000
85	A	85	GLN	0	0.015	0.001	10.120	-0.103	-0.103	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.055	-0.018	7.477	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.812	0.941	5.270	0.800	0.800	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.006	0.017	4.545	0.128	0.239	-0.001	-0.004	-0.106	0.000
89	A	89	ILE	0	-0.008	0.010	7.021	-0.311	-0.311	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.013	-0.019	8.363	0.121	0.121	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.772	-0.864	11.246	-0.452	-0.452	0.000	0.000	0.000	0.000
92	A	92	MET	0	-0.018	-0.007	12.783	0.015	0.015	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.016	-0.010	16.033	0.081	0.081	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.066	-0.017	19.483	0.011	0.011	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.017	0.011	20.362	0.028	0.028	0.000	0.000	0.000	0.000
96	A	96	SER	0	0.015	-0.003	23.923	0.010	0.010	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.034	0.020	23.641	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.023	0.008	23.855	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.851	-0.893	24.465	-0.236	-0.236	0.000	0.000	0.000	0.000
100	A	100	THR	0	0.021	-0.001	18.692	-0.027	-0.027	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.844	0.941	20.002	0.220	0.220	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.832	0.873	21.198	0.241	0.241	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.059	-0.030	18.846	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.039	0.018	16.536	-0.035	-0.035	0.000	0.000	0.000	0.000
105	A	105	GLN	0	0.017	0.013	16.776	-0.023	-0.023	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.842	0.925	18.978	0.332	0.332	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.006	-0.007	12.987	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.019	-0.018	14.294	-0.069	-0.069	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-1.002	-0.978	15.367	-0.299	-0.299	0.000	0.000	0.000	0.000
110	A	110	MET	0	-0.082	-0.046	15.485	0.036	0.036	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.025	-0.005	13.121	-0.024	-0.024	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.005	-0.006	9.690	-0.107	-0.107	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.785	-0.869	8.160	-1.018	-1.018	0.000	0.000	0.000	0.000
114	A	114	TYR	0	0.056	0.007	10.253	-0.149	-0.149	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.047	0.009	9.136	0.090	0.090	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.751	-0.872	12.517	-0.454	-0.454	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.002	-0.017	14.060	0.044	0.044	0.000	0.000	0.000	0.000
118	A	118	PRO	0	-0.029	0.020	15.996	0.009	0.009	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.040	0.019	17.255	0.019	0.019	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.039	-0.027	19.288	0.019	0.019	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.072	0.023	21.570	0.008	0.008	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.001	0.004	22.851	0.014	0.014	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.849	-0.908	22.171	-0.064	-0.064	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.010	-0.016	21.839	0.004	0.004	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.061	0.043	21.462	0.016	0.016	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.008	-0.019	17.743	0.009	0.009	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.812	0.883	17.128	0.042	0.042	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.901	-0.933	18.457	0.061	0.061	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.078	0.062	16.079	0.027	0.027	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.128	-0.068	16.788	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.035	0.004	16.120	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.020	-0.008	18.340	0.017	0.017	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.038	-0.044	13.610	-0.024	-0.024	0.000	0.000	0.000	0.000
134	A	134	MET	0	-0.004	0.017	17.690	0.013	0.013	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.009	-0.012	13.028	-0.027	-0.027	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.008	0.019	16.310	0.049	0.049	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.010	-0.031	13.857	-0.084	-0.084	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.899	-0.944	12.528	-0.441	-0.441	0.000	0.000	0.000	0.000
139	A	139	GLN	0	-0.036	-0.036	12.062	-0.069	-0.069	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.985	0.995	10.208	0.073	0.073	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.026	0.025	7.649	-0.039	-0.039	0.000	0.000	0.000	0.000
142	A	142	PHE	0	0.026	0.000	7.745	-0.230	-0.230	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.865	-0.951	9.628	-0.212	-0.212	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.773	0.854	3.200	1.455	2.102	0.049	-0.100	-0.596	0.000
145	A	145	VAL	0	0.000	-0.001	5.311	-0.500	-0.500	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.829	0.908	6.742	0.282	0.282	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.000	-0.002	5.957	0.138	0.138	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.035	-0.019	3.053	-0.300	0.399	0.066	-0.249	-0.517	0.000
149	A	149	PHE	0	0.034	-0.003	7.059	0.035	0.035	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.816	-0.887	10.382	0.131	0.131	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.073	-0.021	7.514	0.094	0.094	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.025	-0.014	10.111	-0.048	-0.048	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.001	-0.018	12.982	-0.027	-0.027	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.932	0.990	15.505	-0.032	-0.032	0.000	0.000	0.000	0.000
155	A	155	ASN	0	-0.027	-0.014	17.751	0.011	0.011	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.039	0.046	13.760	-0.038	-0.038	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.058	-0.046	17.116	0.034	0.034	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.021	0.018	14.577	-0.033	-0.033	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.026	-0.035	17.426	0.036	0.036	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.021	0.016	18.905	0.030	0.030	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.026	0.046	17.900	-0.041	-0.041	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.041	-0.055	14.494	0.010	0.010	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.011	-0.018	18.111	0.036	0.036	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.864	-0.931	20.553	-0.211	-0.211	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.055	0.044	18.848	0.023	0.023	0.000	0.000	0.000	0.000
166	A	166	GLN	0	0.033	-0.018	19.365	0.062	0.062	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.074	-0.055	22.151	0.031	0.031	0.000	0.000	0.000	0.000
168	A	168	CYS	0	-0.026	-0.011	22.546	0.027	0.027	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.879	0.935	22.810	0.216	0.216	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.028	-0.022	24.713	0.020	0.020	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.029	0.014	27.692	0.015	0.015	0.000	0.000	0.000	0.000
172	A	172	ASN	0	-0.014	-0.002	26.708	0.018	0.018	0.000	0.000	0.000	0.000
173	A	173	GLN	0	-0.051	-0.042	27.523	0.017	0.017	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.020	0.023	30.180	0.009	0.009	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.032	0.022	32.011	0.008	0.008	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.010	0.005	30.020	0.008	0.008	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.013	0.007	33.317	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.018	-0.010	35.760	0.006	0.006	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.026	-0.009	35.342	0.006	0.006	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.029	-0.012	34.400	0.006	0.006	0.000	0.000	0.000	0.000
181	A	181	GLH	0	-0.069	-0.073	38.595	0.004	0.004	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.053	0.029	41.203	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.024	-0.019	40.332	0.004	0.004	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.022	-0.030	42.168	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.843	-0.885	44.671	-0.043	-0.043	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.033	-0.010	46.486	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.006	-0.003	44.741	0.003	0.003	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.009	0.021	47.893	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.020	0.000	50.238	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.011	-0.008	51.144	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	SER	0	-0.019	-0.005	51.718	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.852	0.934	53.622	0.027	0.027	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.034	-0.012	55.889	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	GLY	0	-0.034	-0.018	57.092	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.058	-0.018	54.544	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.815	-0.926	51.867	-0.012	-0.012	0.000	0.000	0.000	0.000
197	A	197	PRO	0	0.037	0.005	48.188	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	VAL	0	0.016	0.006	47.409	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.949	0.969	48.154	0.006	0.006	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.009	0.017	48.818	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.797	0.888	40.164	0.014	0.014	0.000	0.000	0.000	0.000
202	A	202	GLN	0	-0.042	-0.023	44.843	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	ALA	0	-0.034	-0.017	46.772	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.014	-0.018	45.260	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	MET	0	-0.027	0.004	39.430	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	GLY	0	-0.027	-0.002	42.777	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.015	-0.010	44.079	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	PHE	0	-0.014	-0.020	42.976	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.014	0.014	42.628	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.038	-0.010	40.397	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.061	0.023	36.935	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.894	0.931	30.168	0.020	0.020	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.003	-0.008	32.939	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	LEU	0	0.040	0.019	36.142	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.833	-0.899	35.385	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.020	0.014	32.997	0.003	0.003	0.000	0.000	0.000	0.000
217	A	217	HIS	0	0.019	-0.019	32.495	0.006	0.006	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.050	0.020	37.522	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.830	-0.895	39.324	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.854	0.922	31.718	0.038	0.038	0.000	0.000	0.000	0.000
221	A	221	MET	0	-0.048	-0.007	39.900	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.010	0.003	42.835	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	ASN	0	-0.097	-0.054	42.669	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.780	0.862	43.930	0.028	0.028	0.000	0.000	0.000	0.000
225	A	225	THR	0	0.017	0.025	39.256	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	PHE	0	0.006	0.001	38.283	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.863	-0.933	35.828	-0.029	-0.029	0.000	0.000	0.000	0.000
228	A	228	PRO	0	-0.088	-0.056	32.230	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.040	0.039	30.108	0.006	0.006	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.049	-0.041	26.305	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.882	0.949	30.394	0.075	0.075	0.000	0.000	0.000	0.000
232	A	232	ILE	0	0.058	0.052	32.454	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.019	-0.003	33.661	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.030	-0.011	27.142	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	235	HIS	0	-0.014	-0.004	30.521	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	236	GLN	0	-0.024	-0.017	32.047	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.914	0.964	25.759	0.186	0.186	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.814	-0.914	27.421	-0.172	-0.172	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.011	-0.006	30.151	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	240	ASN	0	0.009	0.005	32.925	0.006	0.006	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.016	0.006	26.594	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	242	ALA	0	0.008	0.019	30.623	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	243	LEU	0	0.020	0.008	32.193	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.045	0.032	32.536	0.009	0.009	0.000	0.000	0.000	0.000
245	A	245	SER	0	-0.017	-0.028	29.819	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.020	-0.010	31.938	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.901	0.955	35.043	0.123	0.123	0.000	0.000	0.000	0.000
248	A	248	ALA	0	-0.048	-0.019	32.698	0.004	0.004	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.049	-0.028	30.154	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	ALA	0	-0.021	0.003	34.561	0.006	0.006	0.000	0.000	0.000	0.000
251	A	251	LEU	0	-0.018	-0.009	33.781	0.004	0.004	0.000	0.000	0.000	0.000
252	A	252	ASN	0	0.003	-0.005	38.138	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.002	-0.004	34.963	0.002	0.002	0.000	0.000	0.000	0.000
254	A	254	PRO	0	0.061	0.032	39.650	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	ASN	0	0.074	0.022	41.362	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	THR	0	0.054	0.029	35.671	0.002	0.002	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.012	0.005	38.915	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	THR	0	-0.003	-0.007	41.021	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	CYS	0	-0.025	-0.012	38.917	0.002	0.002	0.000	0.000	0.000	0.000
260	A	260	GLN	0	0.005	-0.003	35.521	0.004	0.004	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.852	-0.918	39.567	-0.075	-0.075	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.003	-0.002	42.562	0.003	0.003	0.000	0.000	0.000	0.000
263	A	263	PHE	0	0.004	-0.013	35.606	0.003	0.003	0.000	0.000	0.000	0.000
264	A	264	ASN	0	0.004	0.005	40.576	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	THR	0	-0.014	0.007	42.594	0.003	0.003	0.000	0.000	0.000	0.000
266	A	266	CYS	0	-0.024	-0.004	41.084	0.003	0.003	0.000	0.000	0.000	0.000
267	A	267	ALA	0	-0.048	-0.011	40.157	0.002	0.002	0.000	0.000	0.000	0.000
268	A	268	ALA	0	-0.040	-0.018	41.919	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	ASN	0	-0.094	-0.060	44.958	0.005	0.005	0.000	0.000	0.000	0.000
270	A	270	GLY	0	0.018	0.021	43.190	0.002	0.002	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.051	0.014	41.055	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	SER	0	0.020	-0.002	37.699	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.001	-0.002	34.636	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	274	LEU	0	0.039	0.033	35.985	0.002	0.002	0.000	0.000	0.000	0.000
275	A	275	ASP	-1	-0.702	-0.827	33.231	-0.059	-0.059	0.000	0.000	0.000	0.000
276	A	276	HIS	0	0.010	0.000	31.151	0.007	0.007	0.000	0.000	0.000	0.000
277	A	277	SER	0	0.011	-0.030	35.778	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	ALA	0	-0.051	-0.040	37.988	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	MET	0	-0.024	-0.010	39.193	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	280	VAL	0	0.025	0.011	41.060	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	GLN	0	0.021	0.005	43.645	0.005	0.005	0.000	0.000	0.000	0.000
282	A	282	ALA	0	0.003	0.011	44.552	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	LEU	0	0.059	0.011	45.126	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.758	-0.834	48.075	-0.029	-0.029	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.019	-0.010	49.425	0.002	0.002	0.000	0.000	0.000	0.000
286	A	286	MET	0	-0.052	-0.020	49.022	0.000	0.000	0.000	0.000	0.000	0.000
287	A	287	ALA	0	0.007	0.022	52.306	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	ASN	0	-0.067	-0.030	53.935	0.002	0.002	0.000	0.000	0.000	0.000
289	A	289	HIS	0	-0.013	-0.015	53.340	0.002	0.002	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.822	0.898	48.105	0.030	0.030	0.000	0.000	0.000	0.000
291	A	291	LEU	0	0.011	0.011	48.117	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:1:MET)