FMO DATABASE

FMODB ID: N989Q

Calculation Name: 1VRD-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VRD

Chain ID: B

ChEMBL ID:

UniProt ID: Q9X168

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:

Apendix: None

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	317
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4465996.315517
FMO2-HF: Nuclear repulsion	4347807.303287
FMO2-HF: Total energy	-118189.01223
FMO2-MP2: Total energy	-118532.996005

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(B:1:MET)

Summations of interaction energy for fragment #1(B: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.
-1.966	-0.484	-0.007	-0.671	-0.804	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.027

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	B	3	GLU	-1	-0.794	-0.877	3.839	-3.418	-1.936	-0.007	-0.671	-0.804	0.002
4	B	4	ALA	0	-0.031	-0.027	6.088	0.484	0.484	0.000	0.000	0.000	0.000
5	B	5	LEU	0	0.025	0.022	8.835	-0.033	-0.033	0.000	0.000	0.000	0.000
6	B	6	THR	0	-0.071	-0.077	12.306	0.112	0.112	0.000	0.000	0.000	0.000
7	B	7	PHE	0	0.051	-0.003	15.113	0.015	0.015	0.000	0.000	0.000	0.000
8	B	8	ASP	-1	-0.824	-0.886	17.757	-0.301	-0.301	0.000	0.000	0.000	0.000
9	B	9	ASP	-1	-0.832	-0.868	13.289	-0.720	-0.720	0.000	0.000	0.000	0.000
10	B	10	VAL	0	-0.023	-0.009	16.399	-0.004	-0.004	0.000	0.000	0.000	0.000
11	B	11	LEU	0	-0.026	-0.013	18.997	0.030	0.030	0.000	0.000	0.000	0.000
12	B	12	LEU	0	-0.007	-0.004	22.093	-0.010	-0.010	0.000	0.000	0.000	0.000
13	B	13	VAL	0	-0.003	0.004	24.602	0.007	0.007	0.000	0.000	0.000	0.000
14	B	14	PRO	0	-0.021	0.001	27.022	0.008	0.008	0.000	0.000	0.000	0.000
15	B	15	GLN	0	-0.058	-0.049	28.286	0.009	0.009	0.000	0.000	0.000	0.000
16	B	16	TYR	0	-0.050	-0.033	32.773	0.002	0.002	0.000	0.000	0.000	0.000
17	B	17	SER	0	0.006	-0.021	35.879	0.001	0.001	0.000	0.000	0.000	0.000
18	B	18	GLU	-1	-0.822	-0.888	38.021	-0.054	-0.054	0.000	0.000	0.000	0.000
19	B	19	VAL	0	-0.047	-0.017	37.749	0.005	0.005	0.000	0.000	0.000	0.000
20	B	20	LEU	0	0.036	0.028	39.430	-0.005	-0.005	0.000	0.000	0.000	0.000
21	B	21	PRO	0	0.063	0.021	37.923	0.001	0.001	0.000	0.000	0.000	0.000
22	B	22	LYS	1	0.815	0.889	39.343	0.057	0.057	0.000	0.000	0.000	0.000
23	B	23	ASP	-1	-0.809	-0.889	41.731	-0.057	-0.057	0.000	0.000	0.000	0.000
24	B	24	VAL	0	-0.036	0.010	36.201	0.003	0.003	0.000	0.000	0.000	0.000
25	B	25	LYS	1	0.832	0.898	37.845	0.058	0.058	0.000	0.000	0.000	0.000
26	B	26	ILE	0	0.037	-0.010	34.995	-0.004	-0.004	0.000	0.000	0.000	0.000
27	B	27	ASP	-1	-0.795	-0.855	35.265	-0.062	-0.062	0.000	0.000	0.000	0.000
28	B	28	THR	0	-0.066	-0.066	31.139	0.002	0.002	0.000	0.000	0.000	0.000
29	B	29	ARG	1	0.758	0.833	30.030	0.051	0.051	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.029	0.000	31.325	-0.008	-0.008	0.000	0.000	0.000	0.000
31	B	31	THR	0	0.014	-0.029	30.881	-0.003	-0.003	0.000	0.000	0.000	0.000
32	B	32	ARG	1	0.869	0.918	29.958	0.016	0.016	0.000	0.000	0.000	0.000
33	B	33	GLN	0	-0.024	-0.010	33.454	-0.002	-0.002	0.000	0.000	0.000	0.000
34	B	34	ILE	0	-0.010	0.011	35.693	0.000	0.000	0.000	0.000	0.000	0.000
35	B	35	ARG	1	0.894	0.926	35.162	0.050	0.050	0.000	0.000	0.000	0.000
36	B	36	ILE	0	-0.023	-0.003	33.008	0.002	0.002	0.000	0.000	0.000	0.000
37	B	37	ASN	0	-0.021	-0.031	36.903	-0.002	-0.002	0.000	0.000	0.000	0.000
38	B	38	ILE	0	-0.012	-0.003	36.062	-0.002	-0.002	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.022	0.003	30.972	0.001	0.001	0.000	0.000	0.000	0.000
40	B	40	LEU	0	-0.051	-0.014	31.131	-0.009	-0.009	0.000	0.000	0.000	0.000
41	B	41	VAL	0	0.054	0.026	30.230	0.009	0.009	0.000	0.000	0.000	0.000
42	B	42	SER	0	-0.005	-0.029	30.861	-0.008	-0.008	0.000	0.000	0.000	0.000
43	B	43	ALA	0	0.027	-0.007	28.245	0.003	0.003	0.000	0.000	0.000	0.000
44	B	44	ALA	0	0.056	0.050	29.448	0.006	0.006	0.000	0.000	0.000	0.000
45	B	45	MET	0	-0.065	-0.039	28.111	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	46	ASP	-1	-0.714	-0.858	31.119	-0.077	-0.077	0.000	0.000	0.000	0.000
47	B	47	THR	0	-0.032	-0.014	31.421	0.002	0.002	0.000	0.000	0.000	0.000
48	B	48	VAL	0	-0.075	-0.036	30.913	-0.003	-0.003	0.000	0.000	0.000	0.000
49	B	49	THR	0	0.021	0.002	33.258	0.003	0.003	0.000	0.000	0.000	0.000
50	B	50	GLU	-1	-0.772	-0.862	35.939	-0.051	-0.051	0.000	0.000	0.000	0.000
51	B	51	ALA	0	0.007	-0.014	39.444	-0.002	-0.002	0.000	0.000	0.000	0.000
52	B	52	ALA	0	-0.025	-0.002	42.416	0.001	0.001	0.000	0.000	0.000	0.000
53	B	53	LEU	0	0.018	0.010	35.755	0.000	0.000	0.000	0.000	0.000	0.000
54	B	54	ALA	0	0.004	0.003	38.509	-0.002	-0.002	0.000	0.000	0.000	0.000
55	B	55	LYS	1	0.885	0.936	39.461	0.043	0.043	0.000	0.000	0.000	0.000
56	B	56	ALA	0	-0.023	-0.012	41.350	0.001	0.001	0.000	0.000	0.000	0.000
57	B	57	LEU	0	0.000	-0.003	34.737	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	58	ALA	0	0.009	0.020	39.345	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	59	ARG	1	0.889	0.942	41.163	0.050	0.050	0.000	0.000	0.000	0.000
60	B	60	GLU	-1	-0.782	-0.889	40.434	-0.060	-0.060	0.000	0.000	0.000	0.000
61	B	61	GLY	0	0.002	0.007	40.430	-0.002	-0.002	0.000	0.000	0.000	0.000
62	B	62	GLY	0	0.005	0.004	36.698	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	63	ILE	0	-0.004	-0.014	34.707	0.005	0.005	0.000	0.000	0.000	0.000
64	B	64	GLY	0	0.029	0.016	35.079	-0.006	-0.006	0.000	0.000	0.000	0.000
65	B	65	ILE	0	-0.021	-0.008	31.835	0.005	0.005	0.000	0.000	0.000	0.000
66	B	66	ILE	0	-0.009	-0.011	34.269	-0.004	-0.004	0.000	0.000	0.000	0.000
67	B	67	HIS	0	-0.029	-0.025	33.446	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	68	LYS	1	0.855	0.899	28.356	0.077	0.077	0.000	0.000	0.000	0.000
69	B	69	ASN	0	-0.099	-0.033	31.502	0.006	0.006	0.000	0.000	0.000	0.000
70	B	70	LEU	0	-0.015	-0.009	35.354	0.001	0.001	0.000	0.000	0.000	0.000
71	B	71	THR	0	0.044	0.013	38.773	0.001	0.001	0.000	0.000	0.000	0.000
72	B	72	PRO	0	0.036	0.014	40.337	-0.002	-0.002	0.000	0.000	0.000	0.000
73	B	73	ASP	-1	-0.827	-0.898	41.802	-0.023	-0.023	0.000	0.000	0.000	0.000
74	B	74	GLU	-1	-0.750	-0.819	42.544	-0.038	-0.038	0.000	0.000	0.000	0.000
75	B	75	GLN	0	-0.015	-0.022	35.682	0.001	0.001	0.000	0.000	0.000	0.000
76	B	76	ALA	0	0.042	0.029	41.248	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	77	ARG	1	0.828	0.882	43.895	0.036	0.036	0.000	0.000	0.000	0.000
78	B	78	GLN	0	-0.034	-0.041	41.603	-0.002	-0.002	0.000	0.000	0.000	0.000
79	B	79	VAL	0	0.030	0.013	40.675	-0.002	-0.002	0.000	0.000	0.000	0.000
80	B	80	SER	0	-0.003	-0.011	43.085	0.000	0.000	0.000	0.000	0.000	0.000
81	B	81	ILE	0	-0.047	-0.006	45.988	0.000	0.000	0.000	0.000	0.000	0.000
82	B	82	VAL	0	-0.072	-0.015	41.855	-0.001	-0.001	0.000	0.000	0.000	0.000
83	B	83	LYS	1	0.676	0.795	43.408	0.039	0.039	0.000	0.000	0.000	0.000
84	B	199	SER	0	0.029	-0.001	55.731	0.000	0.000	0.000	0.000	0.000	0.000
85	B	200	VAL	0	0.038	0.007	51.961	-0.002	-0.002	0.000	0.000	0.000	0.000
86	B	201	ILE	0	0.010	0.000	51.634	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	202	GLU	-1	-0.884	-0.916	49.594	-0.049	-0.049	0.000	0.000	0.000	0.000
88	B	203	HIS	0	-0.086	-0.056	47.043	-0.002	-0.002	0.000	0.000	0.000	0.000
89	B	204	PRO	0	0.001	0.004	47.297	0.001	0.001	0.000	0.000	0.000	0.000
90	B	205	ASN	0	0.005	-0.008	42.590	0.003	0.003	0.000	0.000	0.000	0.000
91	B	206	ALA	0	-0.015	0.015	43.137	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	207	ALA	0	-0.006	0.018	40.412	0.003	0.003	0.000	0.000	0.000	0.000
93	B	208	ARG	1	0.868	0.915	42.400	0.040	0.040	0.000	0.000	0.000	0.000
94	B	209	ASP	-1	-0.679	-0.820	43.788	-0.032	-0.032	0.000	0.000	0.000	0.000
95	B	210	GLU	-1	-0.905	-0.968	45.044	-0.023	-0.023	0.000	0.000	0.000	0.000
96	B	211	LYS	1	0.849	0.935	47.383	0.025	0.025	0.000	0.000	0.000	0.000
97	B	212	GLY	0	0.006	0.016	48.960	0.000	0.000	0.000	0.000	0.000	0.000
98	B	213	ARG	1	0.806	0.903	46.142	0.028	0.028	0.000	0.000	0.000	0.000
99	B	214	LEU	0	-0.014	-0.006	44.161	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	215	LEU	0	-0.002	0.019	39.245	0.001	0.001	0.000	0.000	0.000	0.000
101	B	216	VAL	0	-0.060	-0.036	39.149	-0.003	-0.003	0.000	0.000	0.000	0.000
102	B	217	GLY	0	0.062	0.020	36.090	0.003	0.003	0.000	0.000	0.000	0.000
103	B	218	ALA	0	-0.030	-0.013	35.907	-0.002	-0.002	0.000	0.000	0.000	0.000
104	B	219	ALA	0	-0.009	0.011	31.147	0.001	0.001	0.000	0.000	0.000	0.000
105	B	220	VAL	0	0.022	0.010	31.815	0.004	0.004	0.000	0.000	0.000	0.000
106	B	221	GLY	0	0.032	0.011	29.910	-0.006	-0.006	0.000	0.000	0.000	0.000
107	B	222	THR	0	0.017	0.002	27.637	0.000	0.000	0.000	0.000	0.000	0.000
108	B	223	SER	0	-0.057	-0.039	30.708	0.004	0.004	0.000	0.000	0.000	0.000
109	B	224	PRO	0	0.041	0.009	33.422	0.000	0.000	0.000	0.000	0.000	0.000
110	B	225	GLU	-1	-0.752	-0.832	36.204	-0.026	-0.026	0.000	0.000	0.000	0.000
111	B	226	THR	0	-0.070	-0.042	33.608	-0.004	-0.004	0.000	0.000	0.000	0.000
112	B	227	MET	0	0.067	0.030	36.447	-0.003	-0.003	0.000	0.000	0.000	0.000
113	B	228	GLU	-1	-0.856	-0.911	39.193	-0.018	-0.018	0.000	0.000	0.000	0.000
114	B	229	ARG	1	0.809	0.885	36.149	0.034	0.034	0.000	0.000	0.000	0.000
115	B	230	VAL	0	0.013	0.005	36.881	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	231	GLU	-1	-0.766	-0.844	39.523	-0.014	-0.014	0.000	0.000	0.000	0.000
117	B	232	LYS	1	0.772	0.850	43.220	0.019	0.019	0.000	0.000	0.000	0.000
118	B	233	LEU	0	-0.019	-0.015	38.055	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	234	VAL	0	0.022	0.004	41.013	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	235	LYS	1	0.822	0.897	43.394	0.013	0.013	0.000	0.000	0.000	0.000
121	B	236	ALA	0	-0.030	0.004	44.432	0.000	0.000	0.000	0.000	0.000	0.000
122	B	237	GLY	0	-0.057	-0.022	45.644	-0.001	-0.001	0.000	0.000	0.000	0.000
123	B	238	VAL	0	-0.028	-0.018	39.051	-0.002	-0.002	0.000	0.000	0.000	0.000
124	B	239	ASP	-1	-0.760	-0.859	39.843	-0.037	-0.037	0.000	0.000	0.000	0.000
125	B	240	VAL	0	-0.016	-0.003	34.083	0.000	0.000	0.000	0.000	0.000	0.000
126	B	241	ILE	0	0.015	0.013	33.925	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	242	VAL	0	-0.012	-0.009	28.875	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	243	ILE	0	0.024	0.022	27.936	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	244	ASP	-1	-0.811	-0.884	26.706	-0.101	-0.101	0.000	0.000	0.000	0.000
130	B	245	THR	0	-0.021	-0.023	23.614	0.003	0.003	0.000	0.000	0.000	0.000
131	B	246	ALA	0	0.008	-0.004	19.575	-0.010	-0.010	0.000	0.000	0.000	0.000
132	B	247	HIS	0	-0.010	-0.014	17.259	-0.041	-0.041	0.000	0.000	0.000	0.000
133	B	248	GLY	0	0.055	0.033	19.938	0.020	0.020	0.000	0.000	0.000	0.000
134	B	249	HIS	0	0.022	0.031	15.995	0.000	0.000	0.000	0.000	0.000	0.000
135	B	250	SER	0	-0.034	-0.033	19.616	0.017	0.017	0.000	0.000	0.000	0.000
136	B	251	ARG	1	0.913	0.942	22.175	-0.050	-0.050	0.000	0.000	0.000	0.000
137	B	252	ARG	1	0.920	0.956	25.503	-0.013	-0.013	0.000	0.000	0.000	0.000
138	B	253	VAL	0	0.012	0.023	24.377	-0.002	-0.002	0.000	0.000	0.000	0.000
139	B	254	ILE	0	0.018	0.018	23.080	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	255	GLU	-1	-0.759	-0.867	27.370	0.023	0.023	0.000	0.000	0.000	0.000
141	B	256	THR	0	-0.043	-0.036	30.118	-0.001	-0.001	0.000	0.000	0.000	0.000
142	B	257	LEU	0	-0.041	-0.024	27.875	-0.003	-0.003	0.000	0.000	0.000	0.000
143	B	258	GLU	-1	-0.908	-0.961	30.135	0.027	0.027	0.000	0.000	0.000	0.000
144	B	259	MET	0	-0.031	-0.017	32.832	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	260	ILE	0	-0.011	-0.016	33.537	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	261	LYS	1	0.817	0.898	33.940	0.014	0.014	0.000	0.000	0.000	0.000
147	B	262	ALA	0	-0.010	0.001	36.036	0.001	0.001	0.000	0.000	0.000	0.000
148	B	263	ASP	-1	-0.908	-0.956	38.498	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	264	TYR	0	-0.091	-0.074	39.434	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	265	PRO	0	0.011	0.012	38.477	-0.003	-0.003	0.000	0.000	0.000	0.000
151	B	266	ASP	-1	-0.933	-0.978	38.437	-0.011	-0.011	0.000	0.000	0.000	0.000
152	B	267	LEU	0	-0.043	-0.008	37.349	-0.003	-0.003	0.000	0.000	0.000	0.000
153	B	268	PRO	0	-0.037	-0.017	35.457	0.001	0.001	0.000	0.000	0.000	0.000
154	B	269	VAL	0	0.009	-0.004	31.496	-0.003	-0.003	0.000	0.000	0.000	0.000
155	B	270	VAL	0	-0.023	-0.006	27.971	0.000	0.000	0.000	0.000	0.000	0.000
156	B	271	ALA	0	0.020	0.012	26.595	0.003	0.003	0.000	0.000	0.000	0.000
157	B	272	GLY	0	0.030	0.022	23.077	-0.007	-0.007	0.000	0.000	0.000	0.000
158	B	273	ASN	0	-0.045	-0.008	19.980	0.029	0.029	0.000	0.000	0.000	0.000
159	B	274	VAL	0	0.014	-0.006	17.990	0.005	0.005	0.000	0.000	0.000	0.000
160	B	275	ALA	0	-0.004	-0.027	14.141	-0.027	-0.027	0.000	0.000	0.000	0.000
161	B	276	THR	0	0.008	-0.010	12.060	-0.068	-0.068	0.000	0.000	0.000	0.000
162	B	277	PRO	0	0.074	0.054	12.761	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	278	GLU	-1	-0.790	-0.900	12.682	0.140	0.140	0.000	0.000	0.000	0.000
164	B	279	GLY	0	-0.003	-0.009	16.441	-0.004	-0.004	0.000	0.000	0.000	0.000
165	B	280	THR	0	-0.021	-0.029	17.913	-0.018	-0.018	0.000	0.000	0.000	0.000
166	B	281	GLU	-1	-0.785	-0.865	19.640	0.082	0.082	0.000	0.000	0.000	0.000
167	B	282	ALA	0	-0.039	-0.010	20.832	0.001	0.001	0.000	0.000	0.000	0.000
168	B	283	LEU	0	0.014	0.005	22.463	-0.003	-0.003	0.000	0.000	0.000	0.000
169	B	284	ILE	0	-0.005	-0.003	23.361	-0.002	-0.002	0.000	0.000	0.000	0.000
170	B	285	LYS	1	0.791	0.887	23.224	-0.072	-0.072	0.000	0.000	0.000	0.000
171	B	286	ALA	0	0.005	0.017	26.797	0.002	0.002	0.000	0.000	0.000	0.000
172	B	287	GLY	0	0.043	0.021	28.701	-0.003	-0.003	0.000	0.000	0.000	0.000
173	B	288	ALA	0	-0.031	-0.003	27.057	-0.005	-0.005	0.000	0.000	0.000	0.000
174	B	289	ASP	-1	-0.755	-0.839	29.180	-0.021	-0.021	0.000	0.000	0.000	0.000
175	B	290	ALA	0	0.027	0.001	28.044	-0.003	-0.003	0.000	0.000	0.000	0.000
176	B	291	VAL	0	-0.015	0.004	21.910	0.004	0.004	0.000	0.000	0.000	0.000
177	B	292	LYS	1	0.783	0.878	23.886	0.108	0.108	0.000	0.000	0.000	0.000
178	B	293	VAL	0	0.003	-0.013	17.973	0.001	0.001	0.000	0.000	0.000	0.000
179	B	294	GLY	0	0.055	0.032	18.025	-0.013	-0.013	0.000	0.000	0.000	0.000
180	B	295	VAL	0	-0.003	0.022	14.358	0.020	0.020	0.000	0.000	0.000	0.000
181	B	296	GLY	0	0.049	0.012	14.350	-0.063	-0.063	0.000	0.000	0.000	0.000
182	B	297	PRO	0	-0.001	0.023	14.430	-0.084	-0.084	0.000	0.000	0.000	0.000
183	B	298	GLY	0	0.047	-0.002	16.823	0.034	0.034	0.000	0.000	0.000	0.000
184	B	299	SER	0	-0.022	-0.018	14.957	-0.040	-0.040	0.000	0.000	0.000	0.000
185	B	300	ILE	0	0.043	0.012	14.628	-0.044	-0.044	0.000	0.000	0.000	0.000
186	B	301	CYS	0	-0.044	0.015	16.176	0.036	0.036	0.000	0.000	0.000	0.000
187	B	302	THR	0	0.064	0.009	16.917	-0.027	-0.027	0.000	0.000	0.000	0.000
188	B	303	THR	0	0.007	0.012	14.918	0.007	0.007	0.000	0.000	0.000	0.000
189	B	304	ARG	1	0.891	0.953	11.944	0.606	0.606	0.000	0.000	0.000	0.000
190	B	305	VAL	0	-0.039	-0.020	13.284	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	306	VAL	0	-0.023	-0.012	15.689	0.021	0.021	0.000	0.000	0.000	0.000
192	B	307	ALA	0	-0.016	-0.005	15.029	0.032	0.032	0.000	0.000	0.000	0.000
193	B	308	GLY	0	0.013	0.025	11.071	0.022	0.022	0.000	0.000	0.000	0.000
194	B	309	VAL	0	-0.033	-0.018	9.498	-0.106	-0.106	0.000	0.000	0.000	0.000
195	B	310	GLY	0	0.001	-0.028	10.321	0.052	0.052	0.000	0.000	0.000	0.000
196	B	311	VAL	0	-0.031	0.001	9.731	-0.146	-0.146	0.000	0.000	0.000	0.000
197	B	312	PRO	0	-0.059	-0.029	9.260	0.131	0.131	0.000	0.000	0.000	0.000
198	B	313	GLN	0	0.045	-0.004	12.340	0.004	0.004	0.000	0.000	0.000	0.000
199	B	314	LEU	0	-0.012	0.015	15.251	0.057	0.057	0.000	0.000	0.000	0.000
200	B	315	THR	0	0.025	0.012	9.864	0.002	0.002	0.000	0.000	0.000	0.000
201	B	316	ALA	0	0.016	0.021	13.341	0.073	0.073	0.000	0.000	0.000	0.000
202	B	317	VAL	0	0.002	-0.005	14.682	0.061	0.061	0.000	0.000	0.000	0.000
203	B	318	MET	0	-0.008	0.020	14.437	0.047	0.047	0.000	0.000	0.000	0.000
204	B	319	GLU	-1	-0.810	-0.892	10.488	-0.225	-0.225	0.000	0.000	0.000	0.000
205	B	320	CYS	0	-0.051	-0.013	15.169	0.038	0.038	0.000	0.000	0.000	0.000
206	B	321	SER	0	0.038	-0.004	17.816	0.034	0.034	0.000	0.000	0.000	0.000
207	B	322	GLU	-1	-0.885	-0.924	17.405	0.054	0.054	0.000	0.000	0.000	0.000
208	B	323	VAL	0	0.035	0.013	17.862	0.019	0.019	0.000	0.000	0.000	0.000
209	B	324	ALA	0	0.008	-0.004	20.358	0.008	0.008	0.000	0.000	0.000	0.000
210	B	325	ARG	1	0.900	0.951	20.518	0.094	0.094	0.000	0.000	0.000	0.000
211	B	326	LYS	1	0.758	0.881	19.136	-0.048	-0.048	0.000	0.000	0.000	0.000
212	B	327	TYR	0	-0.086	-0.075	23.160	0.009	0.009	0.000	0.000	0.000	0.000
213	B	328	ASP	-1	-0.837	-0.873	27.708	-0.035	-0.035	0.000	0.000	0.000	0.000
214	B	329	VAL	0	-0.022	0.003	26.279	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	330	PRO	0	-0.020	0.014	26.323	-0.006	-0.006	0.000	0.000	0.000	0.000
216	B	331	ILE	0	0.008	-0.001	21.311	0.001	0.001	0.000	0.000	0.000	0.000
217	B	332	ILE	0	-0.003	0.003	24.544	-0.005	-0.005	0.000	0.000	0.000	0.000
218	B	333	ALA	0	0.024	0.012	22.165	-0.008	-0.008	0.000	0.000	0.000	0.000
219	B	334	ASP	-1	-0.807	-0.903	21.960	-0.143	-0.143	0.000	0.000	0.000	0.000
220	B	335	GLY	0	0.043	0.024	21.205	-0.020	-0.020	0.000	0.000	0.000	0.000
221	B	336	GLY	0	-0.013	-0.028	19.840	-0.018	-0.018	0.000	0.000	0.000	0.000
222	B	337	ILE	0	-0.026	-0.007	20.632	-0.012	-0.012	0.000	0.000	0.000	0.000
223	B	338	ARG	1	0.773	0.868	21.166	0.286	0.286	0.000	0.000	0.000	0.000
224	B	339	TYR	0	0.013	0.004	24.546	0.013	0.013	0.000	0.000	0.000	0.000
225	B	340	SER	0	0.075	0.038	27.369	-0.005	-0.005	0.000	0.000	0.000	0.000
226	B	341	GLY	0	-0.017	-0.003	27.542	0.003	0.003	0.000	0.000	0.000	0.000
227	B	342	ASP	-1	-0.758	-0.888	23.081	-0.258	-0.258	0.000	0.000	0.000	0.000
228	B	343	ILE	0	0.022	0.016	24.308	-0.006	-0.006	0.000	0.000	0.000	0.000
229	B	344	VAL	0	-0.003	0.012	26.706	0.005	0.005	0.000	0.000	0.000	0.000
230	B	345	LYS	1	0.811	0.904	21.235	0.289	0.289	0.000	0.000	0.000	0.000
231	B	346	ALA	0	0.019	0.003	21.987	-0.006	-0.006	0.000	0.000	0.000	0.000
232	B	347	LEU	0	-0.002	0.002	23.053	0.007	0.007	0.000	0.000	0.000	0.000
233	B	348	ALA	0	0.022	0.015	24.150	0.010	0.010	0.000	0.000	0.000	0.000
234	B	349	ALA	0	-0.017	-0.014	19.304	0.004	0.004	0.000	0.000	0.000	0.000
235	B	350	GLY	0	-0.020	-0.014	20.326	0.002	0.002	0.000	0.000	0.000	0.000
236	B	351	ALA	0	-0.042	-0.013	22.945	0.015	0.015	0.000	0.000	0.000	0.000
237	B	352	GLU	-1	-0.802	-0.877	24.371	-0.064	-0.064	0.000	0.000	0.000	0.000
238	B	353	SER	0	0.002	0.009	27.453	0.004	0.004	0.000	0.000	0.000	0.000
239	B	354	VAL	0	-0.020	-0.014	25.763	-0.011	-0.011	0.000	0.000	0.000	0.000
240	B	355	MET	0	-0.014	0.022	26.242	0.012	0.012	0.000	0.000	0.000	0.000
241	B	356	VAL	0	0.000	-0.005	26.037	-0.018	-0.018	0.000	0.000	0.000	0.000
242	B	357	GLY	0	0.078	0.023	27.626	0.012	0.012	0.000	0.000	0.000	0.000
243	B	358	SER	0	-0.006	-0.010	26.532	0.009	0.009	0.000	0.000	0.000	0.000
244	B	359	ILE	0	0.000	0.000	27.789	0.007	0.007	0.000	0.000	0.000	0.000
245	B	360	PHE	0	0.068	0.023	31.122	0.007	0.007	0.000	0.000	0.000	0.000
246	B	361	ALA	0	0.019	0.018	31.981	0.007	0.007	0.000	0.000	0.000	0.000
247	B	362	GLY	0	-0.017	-0.014	33.961	0.003	0.003	0.000	0.000	0.000	0.000
248	B	363	THR	0	-0.039	-0.023	36.444	0.003	0.003	0.000	0.000	0.000	0.000
249	B	364	GLU	-1	-0.749	-0.840	38.843	-0.062	-0.062	0.000	0.000	0.000	0.000
250	B	365	GLU	-1	-0.795	-0.905	41.117	-0.066	-0.066	0.000	0.000	0.000	0.000
251	B	366	ALA	0	-0.018	0.004	37.076	0.001	0.001	0.000	0.000	0.000	0.000
252	B	367	PRO	0	-0.025	-0.021	37.090	0.002	0.002	0.000	0.000	0.000	0.000
253	B	368	GLY	0	0.012	0.026	38.913	0.003	0.003	0.000	0.000	0.000	0.000
254	B	369	GLU	-1	-0.892	-0.937	40.009	-0.050	-0.050	0.000	0.000	0.000	0.000
255	B	370	THR	0	-0.064	-0.061	42.134	-0.005	-0.005	0.000	0.000	0.000	0.000
256	B	371	ILE	0	0.005	0.009	41.571	0.003	0.003	0.000	0.000	0.000	0.000
257	B	372	LEU	0	-0.013	-0.020	44.338	-0.003	-0.003	0.000	0.000	0.000	0.000
258	B	373	TYR	0	0.029	0.010	41.445	0.003	0.003	0.000	0.000	0.000	0.000
259	B	374	GLN	0	0.006	-0.007	42.905	-0.005	-0.005	0.000	0.000	0.000	0.000
260	B	375	GLY	0	0.012	0.008	44.782	-0.002	-0.002	0.000	0.000	0.000	0.000
261	B	376	ARG	1	0.913	0.972	40.219	0.078	0.078	0.000	0.000	0.000	0.000
262	B	377	LYS	1	0.862	0.937	43.223	0.066	0.066	0.000	0.000	0.000	0.000
263	B	378	TYR	0	-0.022	-0.032	37.482	-0.004	-0.004	0.000	0.000	0.000	0.000
264	B	379	LYS	1	0.815	0.916	37.667	0.072	0.072	0.000	0.000	0.000	0.000
265	B	380	ALA	0	0.003	0.007	37.675	-0.006	-0.006	0.000	0.000	0.000	0.000
266	B	381	TYR	0	-0.009	-0.009	31.992	0.000	0.000	0.000	0.000	0.000	0.000
267	B	382	ARG	1	0.865	0.890	36.404	0.060	0.060	0.000	0.000	0.000	0.000
268	B	383	GLY	0	0.020	0.020	33.415	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	384	MET	0	-0.045	-0.017	30.162	0.003	0.003	0.000	0.000	0.000	0.000
270	B	410	GLY	0	0.010	0.003	33.401	0.002	0.002	0.000	0.000	0.000	0.000
271	B	411	ILE	0	-0.034	-0.015	30.008	-0.001	-0.001	0.000	0.000	0.000	0.000
272	B	412	GLU	-1	-0.817	-0.891	33.559	-0.062	-0.062	0.000	0.000	0.000	0.000
273	B	413	GLY	0	-0.010	-0.009	34.276	-0.005	-0.005	0.000	0.000	0.000	0.000
274	B	414	MET	0	-0.033	-0.006	34.781	0.004	0.004	0.000	0.000	0.000	0.000
275	B	415	VAL	0	-0.004	0.009	32.299	-0.008	-0.008	0.000	0.000	0.000	0.000
276	B	416	PRO	0	0.002	-0.009	33.868	0.006	0.006	0.000	0.000	0.000	0.000
277	B	417	TYR	0	-0.004	-0.015	36.406	-0.004	-0.004	0.000	0.000	0.000	0.000
278	B	418	LYS	1	0.824	0.919	32.777	0.111	0.111	0.000	0.000	0.000	0.000
279	B	419	GLY	0	0.034	0.036	38.391	-0.001	-0.001	0.000	0.000	0.000	0.000
280	B	420	THR	0	-0.045	-0.052	41.127	0.000	0.000	0.000	0.000	0.000	0.000
281	B	421	VAL	0	-0.005	-0.029	37.952	-0.005	-0.005	0.000	0.000	0.000	0.000
282	B	422	LYS	1	0.806	0.901	39.279	0.055	0.055	0.000	0.000	0.000	0.000
283	B	423	ASP	-1	-0.820	-0.875	41.154	-0.072	-0.072	0.000	0.000	0.000	0.000
284	B	424	VAL	0	-0.015	-0.014	34.731	-0.005	-0.005	0.000	0.000	0.000	0.000
285	B	425	VAL	0	-0.008	-0.010	36.110	-0.007	-0.007	0.000	0.000	0.000	0.000
286	B	426	HIS	0	-0.001	0.015	37.234	-0.006	-0.006	0.000	0.000	0.000	0.000
287	B	427	GLN	0	0.030	0.007	32.998	-0.006	-0.006	0.000	0.000	0.000	0.000
288	B	428	LEU	0	-0.029	-0.020	30.882	-0.006	-0.006	0.000	0.000	0.000	0.000
289	B	429	VAL	0	0.008	0.004	33.477	-0.005	-0.005	0.000	0.000	0.000	0.000
290	B	430	GLY	0	0.027	0.012	35.965	0.000	0.000	0.000	0.000	0.000	0.000
291	B	431	GLY	0	-0.037	-0.024	33.206	-0.001	-0.001	0.000	0.000	0.000	0.000
292	B	432	LEU	0	-0.004	-0.004	30.166	-0.005	-0.005	0.000	0.000	0.000	0.000
293	B	433	ARG	1	0.866	0.918	32.474	0.076	0.076	0.000	0.000	0.000	0.000
294	B	434	SER	0	-0.031	-0.011	34.156	0.003	0.003	0.000	0.000	0.000	0.000
295	B	435	GLY	0	0.017	0.008	30.758	0.000	0.000	0.000	0.000	0.000	0.000
296	B	436	MET	0	-0.026	-0.014	31.603	-0.002	-0.002	0.000	0.000	0.000	0.000
297	B	437	GLY	0	0.028	0.029	32.954	0.004	0.004	0.000	0.000	0.000	0.000
298	B	438	TYR	0	-0.030	-0.014	32.030	0.004	0.004	0.000	0.000	0.000	0.000
299	B	439	ILE	0	-0.003	0.004	27.913	-0.002	-0.002	0.000	0.000	0.000	0.000
300	B	440	GLY	0	0.032	0.030	31.829	0.004	0.004	0.000	0.000	0.000	0.000
301	B	441	ALA	0	-0.057	-0.011	31.961	0.006	0.006	0.000	0.000	0.000	0.000
302	B	442	ARG	1	0.868	0.916	34.098	0.058	0.058	0.000	0.000	0.000	0.000
303	B	443	THR	0	-0.006	-0.018	34.879	0.002	0.002	0.000	0.000	0.000	0.000
304	B	444	ILE	0	0.047	0.012	29.648	-0.005	-0.005	0.000	0.000	0.000	0.000
305	B	445	LYS	1	0.805	0.900	28.854	0.069	0.069	0.000	0.000	0.000	0.000
306	B	446	GLU	-1	-0.681	-0.820	29.880	-0.074	-0.074	0.000	0.000	0.000	0.000
307	B	447	LEU	0	-0.060	-0.038	27.726	-0.005	-0.005	0.000	0.000	0.000	0.000
308	B	448	GLN	0	-0.040	-0.010	25.421	0.001	0.001	0.000	0.000	0.000	0.000
309	B	449	GLU	-1	-0.939	-0.973	25.700	-0.070	-0.070	0.000	0.000	0.000	0.000
310	B	450	LYS	1	0.823	0.901	28.170	0.082	0.082	0.000	0.000	0.000	0.000
311	B	451	ALA	0	0.013	0.029	23.566	-0.009	-0.009	0.000	0.000	0.000	0.000
312	B	452	VAL	0	-0.011	-0.007	23.177	-0.015	-0.015	0.000	0.000	0.000	0.000
313	B	453	PHE	0	-0.009	-0.015	19.469	-0.010	-0.010	0.000	0.000	0.000	0.000
314	B	454	VAL	0	-0.012	-0.005	19.828	0.003	0.003	0.000	0.000	0.000	0.000
315	B	455	LYS	1	0.832	0.904	11.333	0.940	0.940	0.000	0.000	0.000	0.000
316	B	456	ILE	0	-0.025	-0.004	17.448	0.039	0.039	0.000	0.000	0.000	0.000
317	B	457	THR	0	-0.002	-0.004	16.594	-0.041	-0.041	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)