FMO DATABASE

FMODB ID: YNQ52

Calculation Name: 2AKA-B-Xray372

Preferred Name: Dynamin-1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2AKA

Chain ID: B

ChEMBL ID: CHEMBL1075191

UniProt ID: P21575

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	299
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4367478.772274
FMO2-HF: Nuclear repulsion	4251605.899899
FMO2-HF: Total energy	-115872.872375
FMO2-MP2: Total energy	-116212.816926

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:6:MET)

Summations of interaction energy for fragment #1(B:6: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.
-21.605	-14.971	11.468	-7.001	-11.099	-0.004

Interaction energy analysis for fragmet #1(B:6:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.005

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	8	ASP	-1	-0.861	-0.943	1.822	-13.319	-9.317	6.560	-4.520	-6.041	-0.023
4	B	9	LEU	0	-0.083	-0.035	2.219	0.723	1.947	1.281	-0.307	-2.197	-0.002
5	B	10	ILE	0	0.053	0.025	4.665	0.729	0.917	-0.001	-0.023	-0.164	0.000
6	B	11	PRO	0	0.031	0.016	6.049	0.532	0.532	0.000	0.000	0.000	0.000
7	B	12	LEU	0	-0.030	-0.017	7.242	0.409	0.409	0.000	0.000	0.000	0.000
8	B	13	VAL	0	0.028	0.002	8.947	0.335	0.335	0.000	0.000	0.000	0.000
9	B	14	ASN	0	0.051	0.049	10.984	0.249	0.249	0.000	0.000	0.000	0.000
10	B	15	ARG	1	0.958	0.988	8.178	2.185	2.185	0.000	0.000	0.000	0.000
11	B	16	LEU	0	-0.012	0.007	12.379	0.134	0.134	0.000	0.000	0.000	0.000
12	B	17	GLN	0	0.024	-0.010	15.085	0.041	0.041	0.000	0.000	0.000	0.000
13	B	18	ASP	-1	-0.825	-0.909	16.836	-0.704	-0.704	0.000	0.000	0.000	0.000
14	B	19	ALA	0	-0.059	-0.017	18.025	0.067	0.067	0.000	0.000	0.000	0.000
15	B	20	PHE	0	-0.008	-0.025	17.807	0.054	0.054	0.000	0.000	0.000	0.000
16	B	21	SER	0	-0.048	-0.012	21.338	0.051	0.051	0.000	0.000	0.000	0.000
17	B	22	ALA	0	-0.009	-0.003	23.031	0.028	0.028	0.000	0.000	0.000	0.000
18	B	23	ILE	0	-0.069	-0.026	22.992	0.027	0.027	0.000	0.000	0.000	0.000
19	B	24	GLY	0	-0.004	-0.003	25.824	-0.003	-0.003	0.000	0.000	0.000	0.000
20	B	25	GLN	0	0.029	0.004	26.554	-0.020	-0.020	0.000	0.000	0.000	0.000
21	B	26	ASN	0	0.042	0.019	25.624	0.025	0.025	0.000	0.000	0.000	0.000
22	B	27	ALA	0	-0.006	-0.013	25.431	-0.014	-0.014	0.000	0.000	0.000	0.000
23	B	28	ASP	-1	-0.861	-0.926	25.028	-0.096	-0.096	0.000	0.000	0.000	0.000
24	B	29	LEU	0	-0.071	-0.020	21.228	-0.004	-0.004	0.000	0.000	0.000	0.000
25	B	30	ASP	-1	-0.827	-0.908	19.288	-0.165	-0.165	0.000	0.000	0.000	0.000
26	B	31	LEU	0	-0.007	0.004	14.883	0.002	0.002	0.000	0.000	0.000	0.000
27	B	32	PRO	0	-0.025	0.005	11.293	0.023	0.023	0.000	0.000	0.000	0.000
28	B	33	GLN	0	0.017	0.004	13.037	-0.201	-0.201	0.000	0.000	0.000	0.000
29	B	34	ILE	0	0.001	0.002	12.993	0.080	0.080	0.000	0.000	0.000	0.000
30	B	35	ALA	0	0.040	0.033	16.393	-0.035	-0.035	0.000	0.000	0.000	0.000
31	B	36	VAL	0	-0.056	-0.028	19.938	0.030	0.030	0.000	0.000	0.000	0.000
32	B	37	VAL	0	0.027	0.016	22.072	0.005	0.005	0.000	0.000	0.000	0.000
33	B	38	GLY	0	0.043	0.003	25.340	0.009	0.009	0.000	0.000	0.000	0.000
34	B	39	GLY	0	0.051	0.043	28.198	-0.003	-0.003	0.000	0.000	0.000	0.000
35	B	40	GLN	0	-0.002	-0.007	31.364	-0.010	-0.010	0.000	0.000	0.000	0.000
36	B	41	SER	0	0.000	0.002	33.501	-0.006	-0.006	0.000	0.000	0.000	0.000
37	B	42	ALA	0	0.029	0.010	29.128	0.005	0.005	0.000	0.000	0.000	0.000
38	B	43	GLY	0	0.015	0.028	29.513	0.001	0.001	0.000	0.000	0.000	0.000
39	B	44	LYS	1	0.863	0.913	25.289	0.196	0.196	0.000	0.000	0.000	0.000
40	B	45	SER	0	0.086	0.039	25.378	-0.018	-0.018	0.000	0.000	0.000	0.000
41	B	46	SER	0	-0.045	-0.026	26.321	-0.011	-0.011	0.000	0.000	0.000	0.000
42	B	47	VAL	0	-0.004	-0.005	21.619	-0.005	-0.005	0.000	0.000	0.000	0.000
43	B	48	LEU	0	0.033	0.021	20.650	-0.021	-0.021	0.000	0.000	0.000	0.000
44	B	49	GLU	-1	-0.722	-0.861	22.400	-0.234	-0.234	0.000	0.000	0.000	0.000
45	B	50	ASN	0	-0.068	-0.043	24.126	-0.008	-0.008	0.000	0.000	0.000	0.000
46	B	51	PHE	0	-0.023	-0.005	18.542	0.000	0.000	0.000	0.000	0.000	0.000
47	B	52	VAL	0	0.035	0.015	20.266	-0.020	-0.020	0.000	0.000	0.000	0.000
48	B	53	GLY	0	-0.036	-0.033	21.832	0.000	0.000	0.000	0.000	0.000	0.000
49	B	54	ARG	1	0.807	0.869	24.768	0.282	0.282	0.000	0.000	0.000	0.000
50	B	55	ASP	-1	-0.822	-0.897	26.755	-0.190	-0.190	0.000	0.000	0.000	0.000
51	B	56	PHE	0	-0.050	-0.041	23.149	-0.009	-0.009	0.000	0.000	0.000	0.000
52	B	57	LEU	0	-0.022	0.005	25.413	-0.007	-0.007	0.000	0.000	0.000	0.000
53	B	58	PRO	0	0.058	0.024	29.243	0.013	0.013	0.000	0.000	0.000	0.000
54	B	59	ARG	1	0.748	0.861	30.909	0.175	0.175	0.000	0.000	0.000	0.000
55	B	60	GLY	0	0.056	0.022	35.184	0.002	0.002	0.000	0.000	0.000	0.000
56	B	61	SER	0	-0.041	-0.008	37.112	0.000	0.000	0.000	0.000	0.000	0.000
57	B	62	GLY	0	0.014	-0.005	37.496	-0.003	-0.003	0.000	0.000	0.000	0.000
58	B	63	ILE	0	-0.004	0.000	33.070	-0.004	-0.004	0.000	0.000	0.000	0.000
59	B	64	VAL	0	0.021	0.012	29.760	0.002	0.002	0.000	0.000	0.000	0.000
60	B	65	THR	0	-0.026	-0.030	26.705	-0.006	-0.006	0.000	0.000	0.000	0.000
61	B	66	ARG	1	0.844	0.885	30.005	0.171	0.171	0.000	0.000	0.000	0.000
62	B	67	ARG	1	0.805	0.879	28.700	0.265	0.265	0.000	0.000	0.000	0.000
63	B	68	PRO	0	-0.022	-0.002	24.666	-0.007	-0.007	0.000	0.000	0.000	0.000
64	B	69	LEU	0	0.006	0.014	22.980	-0.012	-0.012	0.000	0.000	0.000	0.000
65	B	70	VAL	0	-0.034	-0.013	18.209	-0.009	-0.009	0.000	0.000	0.000	0.000
66	B	71	LEU	0	0.015	0.006	18.935	-0.014	-0.014	0.000	0.000	0.000	0.000
67	B	72	GLN	0	0.004	0.002	15.021	-0.102	-0.102	0.000	0.000	0.000	0.000
68	B	73	LEU	0	-0.017	-0.008	14.858	0.051	0.051	0.000	0.000	0.000	0.000
69	B	74	VAL	0	0.014	-0.005	11.843	-0.177	-0.177	0.000	0.000	0.000	0.000
70	B	75	ASN	0	-0.053	-0.026	12.467	0.140	0.140	0.000	0.000	0.000	0.000
71	B	76	SER	0	-0.021	-0.040	13.978	-0.082	-0.082	0.000	0.000	0.000	0.000
72	B	77	THR	0	0.027	0.012	16.563	0.071	0.071	0.000	0.000	0.000	0.000
73	B	78	THR	0	-0.040	-0.013	19.238	0.064	0.064	0.000	0.000	0.000	0.000
74	B	79	GLU	-1	-0.745	-0.850	20.462	-0.360	-0.360	0.000	0.000	0.000	0.000
75	B	80	TYR	0	-0.055	-0.016	18.544	0.041	0.041	0.000	0.000	0.000	0.000
76	B	81	ALA	0	0.026	0.016	21.501	-0.050	-0.050	0.000	0.000	0.000	0.000
77	B	82	GLU	-1	-0.779	-0.881	18.759	-0.641	-0.641	0.000	0.000	0.000	0.000
78	B	83	PHE	0	0.053	0.029	22.115	-0.033	-0.033	0.000	0.000	0.000	0.000
79	B	84	LEU	0	-0.012	-0.002	20.355	0.004	0.004	0.000	0.000	0.000	0.000
80	B	85	HIS	0	-0.032	-0.028	23.314	-0.009	-0.009	0.000	0.000	0.000	0.000
81	B	86	CYS	0	-0.063	-0.008	26.273	0.032	0.032	0.000	0.000	0.000	0.000
82	B	87	LYS	1	1.014	0.987	25.283	0.338	0.338	0.000	0.000	0.000	0.000
83	B	88	GLY	0	-0.031	-0.021	24.668	0.023	0.023	0.000	0.000	0.000	0.000
84	B	89	LYS	1	0.860	0.961	25.849	0.277	0.277	0.000	0.000	0.000	0.000
85	B	90	LYS	1	0.849	0.921	21.593	0.484	0.484	0.000	0.000	0.000	0.000
86	B	91	PHE	0	-0.003	-0.009	25.688	0.027	0.027	0.000	0.000	0.000	0.000
87	B	92	THR	0	0.025	-0.010	26.071	-0.023	-0.023	0.000	0.000	0.000	0.000
88	B	93	ASP	-1	-0.830	-0.893	28.063	-0.210	-0.210	0.000	0.000	0.000	0.000
89	B	94	PHE	0	0.003	-0.039	23.947	-0.010	-0.010	0.000	0.000	0.000	0.000
90	B	95	GLU	-1	-0.771	-0.849	29.485	-0.188	-0.188	0.000	0.000	0.000	0.000
91	B	96	GLU	-1	-0.908	-0.958	31.717	-0.207	-0.207	0.000	0.000	0.000	0.000
92	B	97	VAL	0	-0.084	-0.035	26.223	-0.009	-0.009	0.000	0.000	0.000	0.000
93	B	98	ARG	1	0.779	0.866	29.413	0.193	0.193	0.000	0.000	0.000	0.000
94	B	99	LEU	0	0.013	0.008	31.230	0.005	0.005	0.000	0.000	0.000	0.000
95	B	100	GLU	-1	-0.800	-0.891	29.351	-0.261	-0.261	0.000	0.000	0.000	0.000
96	B	101	ILE	0	-0.040	-0.024	26.928	-0.004	-0.004	0.000	0.000	0.000	0.000
97	B	102	GLU	-1	-0.880	-0.946	30.689	-0.174	-0.174	0.000	0.000	0.000	0.000
98	B	103	ALA	0	0.038	0.024	34.256	0.008	0.008	0.000	0.000	0.000	0.000
99	B	104	GLU	-1	-0.759	-0.837	29.671	-0.248	-0.248	0.000	0.000	0.000	0.000
100	B	105	THR	0	-0.066	-0.065	32.018	0.000	0.000	0.000	0.000	0.000	0.000
101	B	106	ASP	-1	-0.832	-0.897	33.753	-0.155	-0.155	0.000	0.000	0.000	0.000
102	B	107	ARG	1	0.796	0.888	32.164	0.232	0.232	0.000	0.000	0.000	0.000
103	B	108	VAL	0	-0.081	-0.040	32.893	0.004	0.004	0.000	0.000	0.000	0.000
104	B	109	THR	0	-0.070	-0.035	35.268	0.007	0.007	0.000	0.000	0.000	0.000
105	B	110	GLY	0	0.054	0.038	37.771	0.003	0.003	0.000	0.000	0.000	0.000
106	B	111	THR	0	0.024	0.019	41.497	0.000	0.000	0.000	0.000	0.000	0.000
107	B	112	ASN	0	-0.009	-0.033	39.801	-0.003	-0.003	0.000	0.000	0.000	0.000
108	B	113	LYS	1	0.854	0.926	37.392	0.124	0.124	0.000	0.000	0.000	0.000
109	B	114	GLY	0	0.036	0.042	38.162	0.000	0.000	0.000	0.000	0.000	0.000
110	B	115	ILE	0	-0.008	-0.002	32.925	-0.009	-0.009	0.000	0.000	0.000	0.000
111	B	116	SER	0	0.017	-0.004	32.787	0.003	0.003	0.000	0.000	0.000	0.000
112	B	117	PRO	0	0.023	0.004	29.370	-0.010	-0.010	0.000	0.000	0.000	0.000
113	B	118	VAL	0	0.003	0.006	27.881	-0.017	-0.017	0.000	0.000	0.000	0.000
114	B	119	PRO	0	0.023	0.036	23.773	0.006	0.006	0.000	0.000	0.000	0.000
115	B	120	ILE	0	0.023	0.026	25.455	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	121	ASN	0	-0.021	-0.025	19.903	0.026	0.026	0.000	0.000	0.000	0.000
117	B	122	LEU	0	0.014	0.018	21.806	-0.007	-0.007	0.000	0.000	0.000	0.000
118	B	123	ARG	1	0.790	0.894	15.380	0.824	0.824	0.000	0.000	0.000	0.000
119	B	124	VAL	0	-0.006	-0.017	18.332	0.059	0.059	0.000	0.000	0.000	0.000
120	B	125	TYR	0	-0.022	-0.009	15.036	-0.121	-0.121	0.000	0.000	0.000	0.000
121	B	126	SER	0	0.032	-0.008	17.706	0.090	0.090	0.000	0.000	0.000	0.000
122	B	127	PRO	0	0.034	0.045	17.651	-0.053	-0.053	0.000	0.000	0.000	0.000
123	B	128	HIS	1	0.769	0.875	18.366	0.337	0.337	0.000	0.000	0.000	0.000
124	B	129	VAL	0	0.011	0.030	15.447	0.035	0.035	0.000	0.000	0.000	0.000
125	B	130	LEU	0	0.008	0.012	11.183	-0.022	-0.022	0.000	0.000	0.000	0.000
126	B	131	ASN	0	-0.005	-0.017	8.136	0.344	0.344	0.000	0.000	0.000	0.000
127	B	132	LEU	0	-0.007	-0.009	9.825	-0.101	-0.101	0.000	0.000	0.000	0.000
128	B	133	THR	0	-0.028	-0.030	11.817	0.027	0.027	0.000	0.000	0.000	0.000
129	B	134	LEU	0	-0.041	-0.012	14.002	0.054	0.054	0.000	0.000	0.000	0.000
130	B	135	VAL	0	0.036	0.018	17.014	-0.014	-0.014	0.000	0.000	0.000	0.000
131	B	136	ASP	-1	-0.806	-0.867	20.064	-0.200	-0.200	0.000	0.000	0.000	0.000
132	B	137	LEU	0	0.047	0.029	23.164	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	138	PRO	0	0.020	0.009	26.133	0.008	0.008	0.000	0.000	0.000	0.000
134	B	139	GLY	0	-0.014	-0.003	29.587	0.004	0.004	0.000	0.000	0.000	0.000
135	B	140	MET	0	-0.026	-0.009	29.576	0.006	0.006	0.000	0.000	0.000	0.000
136	B	141	THR	0	0.001	-0.013	33.289	0.004	0.004	0.000	0.000	0.000	0.000
137	B	142	LYS	1	0.889	0.946	36.988	0.057	0.057	0.000	0.000	0.000	0.000
138	B	143	VAL	0	0.024	-0.009	40.367	-0.003	-0.003	0.000	0.000	0.000	0.000
139	B	144	PRO	0	0.038	0.026	41.634	-0.003	-0.003	0.000	0.000	0.000	0.000
140	B	145	VAL	0	-0.077	-0.048	42.676	-0.003	-0.003	0.000	0.000	0.000	0.000
141	B	146	GLY	0	0.018	0.011	42.349	-0.005	-0.005	0.000	0.000	0.000	0.000
142	B	147	ASP	-1	-0.963	-0.979	43.219	-0.087	-0.087	0.000	0.000	0.000	0.000
143	B	148	GLN	0	-0.022	0.030	44.081	-0.002	-0.002	0.000	0.000	0.000	0.000
144	B	149	PRO	0	0.001	-0.021	40.593	-0.005	-0.005	0.000	0.000	0.000	0.000
145	B	150	PRO	0	0.028	0.001	42.679	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	151	ASP	-1	-0.836	-0.907	41.505	-0.086	-0.086	0.000	0.000	0.000	0.000
147	B	152	ILE	0	0.027	0.016	36.849	-0.003	-0.003	0.000	0.000	0.000	0.000
148	B	153	GLU	-1	-0.818	-0.891	37.317	-0.071	-0.071	0.000	0.000	0.000	0.000
149	B	154	PHE	0	-0.007	-0.027	36.301	-0.002	-0.002	0.000	0.000	0.000	0.000
150	B	155	GLN	0	-0.008	0.000	36.010	-0.011	-0.011	0.000	0.000	0.000	0.000
151	B	156	ILE	0	-0.016	-0.013	31.780	-0.009	-0.009	0.000	0.000	0.000	0.000
152	B	157	ARG	1	0.859	0.911	31.665	0.057	0.057	0.000	0.000	0.000	0.000
153	B	158	ASP	-1	-0.873	-0.938	31.477	-0.093	-0.093	0.000	0.000	0.000	0.000
154	B	159	MET	0	-0.089	-0.036	28.584	-0.012	-0.012	0.000	0.000	0.000	0.000
155	B	160	LEU	0	0.005	-0.023	27.234	-0.012	-0.012	0.000	0.000	0.000	0.000
156	B	161	MET	0	0.021	0.017	26.686	-0.005	-0.005	0.000	0.000	0.000	0.000
157	B	162	GLN	0	-0.041	0.001	27.403	-0.007	-0.007	0.000	0.000	0.000	0.000
158	B	163	PHE	0	-0.038	-0.022	21.839	-0.013	-0.013	0.000	0.000	0.000	0.000
159	B	164	VAL	0	0.010	-0.014	22.731	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	165	THR	0	-0.023	-0.023	23.913	0.018	0.018	0.000	0.000	0.000	0.000
161	B	166	LYS	1	0.783	0.908	21.602	0.215	0.215	0.000	0.000	0.000	0.000
162	B	167	GLU	-1	-0.815	-0.906	20.477	0.012	0.012	0.000	0.000	0.000	0.000
163	B	168	ASN	0	-0.123	-0.067	15.571	0.074	0.074	0.000	0.000	0.000	0.000
164	B	169	CYS	0	0.028	0.016	16.095	-0.076	-0.076	0.000	0.000	0.000	0.000
165	B	170	LEU	0	-0.034	-0.017	13.171	0.057	0.057	0.000	0.000	0.000	0.000
166	B	171	ILE	0	0.012	0.001	17.243	-0.048	-0.048	0.000	0.000	0.000	0.000
167	B	172	LEU	0	-0.024	0.003	18.141	0.023	0.023	0.000	0.000	0.000	0.000
168	B	173	ALA	0	0.036	0.015	20.335	-0.011	-0.011	0.000	0.000	0.000	0.000
169	B	174	VAL	0	-0.021	-0.018	23.457	0.011	0.011	0.000	0.000	0.000	0.000
170	B	175	SER	0	0.007	0.006	25.757	0.005	0.005	0.000	0.000	0.000	0.000
171	B	176	PRO	0	-0.037	0.012	29.054	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	177	ALA	0	0.051	-0.009	31.446	0.007	0.007	0.000	0.000	0.000	0.000
173	B	178	ASN	0	-0.026	0.005	32.829	0.001	0.001	0.000	0.000	0.000	0.000
174	B	179	SER	0	-0.031	-0.025	34.342	-0.004	-0.004	0.000	0.000	0.000	0.000
175	B	180	ASP	-1	-0.808	-0.895	36.546	-0.005	-0.005	0.000	0.000	0.000	0.000
176	B	181	LEU	0	0.012	-0.014	30.611	-0.003	-0.003	0.000	0.000	0.000	0.000
177	B	182	ALA	0	0.000	0.009	32.873	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	183	ASN	0	-0.016	-0.012	34.945	-0.002	-0.002	0.000	0.000	0.000	0.000
179	B	184	SER	0	0.017	0.002	29.808	-0.010	-0.010	0.000	0.000	0.000	0.000
180	B	185	ASP	-1	-0.848	-0.940	32.193	-0.059	-0.059	0.000	0.000	0.000	0.000
181	B	186	ALA	0	-0.042	-0.008	26.837	-0.002	-0.002	0.000	0.000	0.000	0.000
182	B	187	LEU	0	0.005	-0.006	26.292	0.000	0.000	0.000	0.000	0.000	0.000
183	B	188	LYS	1	0.803	0.907	28.616	0.049	0.049	0.000	0.000	0.000	0.000
184	B	189	ILE	0	0.020	0.013	27.738	0.004	0.004	0.000	0.000	0.000	0.000
185	B	190	ALA	0	-0.003	-0.004	24.879	0.000	0.000	0.000	0.000	0.000	0.000
186	B	191	LYS	1	0.844	0.913	26.605	-0.029	-0.029	0.000	0.000	0.000	0.000
187	B	192	GLU	-1	-0.877	-0.919	28.863	-0.037	-0.037	0.000	0.000	0.000	0.000
188	B	193	VAL	0	-0.004	-0.001	25.183	0.004	0.004	0.000	0.000	0.000	0.000
189	B	194	ASP	-1	-0.734	-0.834	22.688	0.049	0.049	0.000	0.000	0.000	0.000
190	B	195	PRO	0	0.045	0.025	25.490	0.010	0.010	0.000	0.000	0.000	0.000
191	B	196	GLN	0	-0.014	-0.007	24.984	0.011	0.011	0.000	0.000	0.000	0.000
192	B	197	GLY	0	-0.034	-0.004	24.104	0.016	0.016	0.000	0.000	0.000	0.000
193	B	198	GLN	0	-0.088	-0.069	20.213	0.043	0.043	0.000	0.000	0.000	0.000
194	B	199	ARG	1	0.763	0.870	18.163	0.076	0.076	0.000	0.000	0.000	0.000
195	B	200	THR	0	0.044	0.015	19.119	-0.049	-0.049	0.000	0.000	0.000	0.000
196	B	201	ILE	0	-0.053	-0.035	14.970	0.030	0.030	0.000	0.000	0.000	0.000
197	B	202	GLY	0	0.032	0.023	19.554	-0.026	-0.026	0.000	0.000	0.000	0.000
198	B	203	VAL	0	-0.019	-0.017	21.019	0.004	0.004	0.000	0.000	0.000	0.000
199	B	204	ILE	0	-0.001	0.002	23.533	0.001	0.001	0.000	0.000	0.000	0.000
200	B	205	THR	0	0.012	-0.028	26.342	0.002	0.002	0.000	0.000	0.000	0.000
201	B	206	LYS	1	0.919	0.943	28.506	0.094	0.094	0.000	0.000	0.000	0.000
202	B	207	LEU	0	0.040	0.035	28.079	0.007	0.007	0.000	0.000	0.000	0.000
203	B	208	ASP	-1	-0.886	-0.939	32.105	-0.056	-0.056	0.000	0.000	0.000	0.000
204	B	209	LEU	0	-0.065	-0.037	34.608	0.000	0.000	0.000	0.000	0.000	0.000
205	B	210	MET	0	-0.082	-0.014	34.693	0.001	0.001	0.000	0.000	0.000	0.000
206	B	211	ASP	-1	-0.872	-0.919	37.671	-0.020	-0.020	0.000	0.000	0.000	0.000
207	B	212	GLU	-1	-0.892	-0.949	40.661	-0.014	-0.014	0.000	0.000	0.000	0.000
208	B	213	GLY	0	-0.062	-0.028	41.850	0.002	0.002	0.000	0.000	0.000	0.000
209	B	214	THR	0	-0.060	-0.019	39.281	0.004	0.004	0.000	0.000	0.000	0.000
210	B	215	ASP	-1	-0.815	-0.902	34.822	0.024	0.024	0.000	0.000	0.000	0.000
211	B	216	ALA	0	0.043	0.000	31.416	0.001	0.001	0.000	0.000	0.000	0.000
212	B	217	ARG	1	0.881	0.928	30.993	-0.066	-0.066	0.000	0.000	0.000	0.000
213	B	218	ASP	-1	-0.863	-0.929	30.461	0.057	0.057	0.000	0.000	0.000	0.000
214	B	219	VAL	0	-0.025	-0.015	27.988	0.008	0.008	0.000	0.000	0.000	0.000
215	B	220	LEU	0	0.000	-0.006	25.857	0.005	0.005	0.000	0.000	0.000	0.000
216	B	221	GLU	-1	-0.835	-0.890	25.643	0.099	0.099	0.000	0.000	0.000	0.000
217	B	222	ASN	0	-0.069	-0.044	23.290	0.004	0.004	0.000	0.000	0.000	0.000
218	B	223	LYS	1	0.873	0.924	26.662	-0.114	-0.114	0.000	0.000	0.000	0.000
219	B	224	LEU	0	0.040	0.030	30.150	0.001	0.001	0.000	0.000	0.000	0.000
220	B	225	LEU	0	0.008	0.007	29.409	-0.002	-0.002	0.000	0.000	0.000	0.000
221	B	226	PRO	0	-0.032	-0.005	26.730	-0.005	-0.005	0.000	0.000	0.000	0.000
222	B	227	LEU	0	0.038	0.028	22.325	-0.006	-0.006	0.000	0.000	0.000	0.000
223	B	228	ARG	1	0.968	0.996	17.595	-0.328	-0.328	0.000	0.000	0.000	0.000
224	B	229	ARG	1	0.810	0.892	12.975	-0.073	-0.073	0.000	0.000	0.000	0.000
225	B	230	GLY	0	-0.010	0.004	18.253	-0.014	-0.014	0.000	0.000	0.000	0.000
226	B	231	TYR	0	0.000	-0.017	20.990	-0.033	-0.033	0.000	0.000	0.000	0.000
227	B	232	ILE	0	-0.052	-0.026	18.180	0.014	0.014	0.000	0.000	0.000	0.000
228	B	233	GLY	0	0.034	0.003	22.132	-0.015	-0.015	0.000	0.000	0.000	0.000
229	B	234	VAL	0	-0.026	-0.019	22.766	-0.005	-0.005	0.000	0.000	0.000	0.000
230	B	235	VAL	0	-0.030	-0.014	25.781	0.008	0.008	0.000	0.000	0.000	0.000
231	B	236	ASN	0	0.011	0.014	28.117	-0.017	-0.017	0.000	0.000	0.000	0.000
232	B	237	ARG	1	0.892	0.933	29.944	0.056	0.056	0.000	0.000	0.000	0.000
233	B	238	SER	0	0.019	0.005	32.011	-0.007	-0.007	0.000	0.000	0.000	0.000
234	B	239	GLN	0	0.005	0.013	32.413	0.012	0.012	0.000	0.000	0.000	0.000
235	B	240	LYS	1	0.823	0.907	32.885	0.122	0.122	0.000	0.000	0.000	0.000
236	B	241	ASP	-1	-0.785	-0.900	34.171	-0.130	-0.130	0.000	0.000	0.000	0.000
237	B	242	ILE	0	-0.002	-0.011	36.152	0.003	0.003	0.000	0.000	0.000	0.000
238	B	243	ASP	-1	-0.831	-0.892	37.504	-0.131	-0.131	0.000	0.000	0.000	0.000
239	B	244	GLY	0	-0.016	-0.005	38.495	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	245	LYS	1	0.826	0.893	33.576	0.135	0.135	0.000	0.000	0.000	0.000
241	B	246	LYS	1	0.746	0.886	26.899	0.213	0.213	0.000	0.000	0.000	0.000
242	B	247	ASP	-1	-0.802	-0.891	30.379	-0.145	-0.145	0.000	0.000	0.000	0.000
243	B	248	ILE	0	0.002	-0.006	24.075	0.011	0.011	0.000	0.000	0.000	0.000
244	B	249	THR	0	0.012	0.009	26.240	0.001	0.001	0.000	0.000	0.000	0.000
245	B	250	ALA	0	0.029	0.020	27.248	0.015	0.015	0.000	0.000	0.000	0.000
246	B	251	ALA	0	-0.009	-0.005	28.217	0.012	0.012	0.000	0.000	0.000	0.000
247	B	252	LEU	0	0.013	-0.009	22.339	0.011	0.011	0.000	0.000	0.000	0.000
248	B	253	ALA	0	-0.014	0.011	26.331	0.017	0.017	0.000	0.000	0.000	0.000
249	B	254	ALA	0	-0.005	-0.008	28.547	0.016	0.016	0.000	0.000	0.000	0.000
250	B	255	GLU	-1	-0.749	-0.861	24.475	-0.104	-0.104	0.000	0.000	0.000	0.000
251	B	256	ARG	1	0.839	0.898	24.131	-0.005	-0.005	0.000	0.000	0.000	0.000
252	B	257	LYS	1	0.961	0.964	27.534	0.036	0.036	0.000	0.000	0.000	0.000
253	B	258	PHE	0	-0.002	0.013	30.043	0.010	0.010	0.000	0.000	0.000	0.000
254	B	259	PHE	0	0.035	0.012	26.336	0.009	0.009	0.000	0.000	0.000	0.000
255	B	260	LEU	0	-0.039	-0.019	27.671	0.012	0.012	0.000	0.000	0.000	0.000
256	B	261	SER	0	-0.041	-0.034	30.698	0.009	0.009	0.000	0.000	0.000	0.000
257	B	262	HIS	0	0.052	0.061	32.853	0.005	0.005	0.000	0.000	0.000	0.000
258	B	263	PRO	0	0.003	-0.008	33.664	0.007	0.007	0.000	0.000	0.000	0.000
259	B	264	SER	0	-0.027	-0.041	34.376	0.008	0.008	0.000	0.000	0.000	0.000
260	B	265	TYR	0	0.006	-0.009	29.261	0.006	0.006	0.000	0.000	0.000	0.000
261	B	266	ARG	1	0.945	0.988	28.984	-0.039	-0.039	0.000	0.000	0.000	0.000
262	B	267	HIS	0	-0.090	-0.053	28.724	0.001	0.001	0.000	0.000	0.000	0.000
263	B	268	LEU	0	-0.008	-0.026	25.567	0.020	0.020	0.000	0.000	0.000	0.000
264	B	269	ALA	0	0.015	0.018	24.434	-0.006	-0.006	0.000	0.000	0.000	0.000
265	B	270	ASP	-1	-0.868	-0.919	21.319	0.065	0.065	0.000	0.000	0.000	0.000
266	B	271	ARG	1	0.814	0.912	19.432	-0.131	-0.131	0.000	0.000	0.000	0.000
267	B	272	MET	0	0.034	0.045	21.119	-0.015	-0.015	0.000	0.000	0.000	0.000
268	B	273	GLY	0	-0.016	-0.001	22.180	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	274	THR	0	-0.034	-0.044	20.374	-0.009	-0.009	0.000	0.000	0.000	0.000
270	B	275	PRO	0	0.019	0.008	18.145	-0.033	-0.033	0.000	0.000	0.000	0.000
271	B	276	TYR	0	0.028	0.021	16.416	-0.011	-0.011	0.000	0.000	0.000	0.000
272	B	277	LEU	0	0.026	0.014	16.028	-0.002	-0.002	0.000	0.000	0.000	0.000
273	B	278	GLN	0	0.016	0.007	14.609	-0.097	-0.097	0.000	0.000	0.000	0.000
274	B	279	LYS	1	0.944	0.981	11.537	-0.190	-0.190	0.000	0.000	0.000	0.000
275	B	280	VAL	0	-0.034	-0.012	11.186	-0.015	-0.015	0.000	0.000	0.000	0.000
276	B	281	LEU	0	0.014	0.006	11.816	0.009	0.009	0.000	0.000	0.000	0.000
277	B	282	ASN	0	0.005	0.003	7.180	0.143	0.143	0.000	0.000	0.000	0.000
278	B	283	GLN	0	0.002	0.009	7.206	-0.427	-0.427	0.000	0.000	0.000	0.000
279	B	284	GLN	0	0.009	-0.007	7.638	0.193	0.193	0.000	0.000	0.000	0.000
280	B	285	LEU	0	0.025	0.028	9.102	0.098	0.098	0.000	0.000	0.000	0.000
281	B	286	THR	0	-0.006	-0.019	2.723	-0.929	-0.408	0.217	-0.231	-0.507	-0.001
282	B	287	ASN	0	-0.034	-0.029	5.669	0.969	0.969	0.000	0.000	0.000	0.000
283	B	288	HIS	0	0.006	0.020	7.061	0.239	0.239	0.000	0.000	0.000	0.000
284	B	289	ILE	0	0.010	0.015	6.910	0.053	0.053	0.000	0.000	0.000	0.000
285	B	290	ARG	1	0.849	0.911	2.241	-14.300	-13.601	3.411	-1.920	-2.190	0.022
286	B	291	ASP	-1	-0.938	-0.977	6.838	0.946	0.946	0.000	0.000	0.000	0.000
287	B	292	THR	0	-0.013	-0.009	10.522	-0.102	-0.102	0.000	0.000	0.000	0.000
288	B	293	LEU	0	-0.048	-0.021	6.717	-0.090	-0.090	0.000	0.000	0.000	0.000
289	B	294	PRO	0	-0.010	-0.002	9.448	-0.096	-0.096	0.000	0.000	0.000	0.000
290	B	295	GLY	0	-0.011	-0.005	11.974	-0.043	-0.043	0.000	0.000	0.000	0.000
291	B	296	LEU	0	-0.004	0.005	12.193	-0.039	-0.039	0.000	0.000	0.000	0.000
292	B	297	ARG	1	0.963	0.984	14.264	0.335	0.335	0.000	0.000	0.000	0.000
293	B	298	ASN	0	0.017	-0.011	15.993	-0.031	-0.031	0.000	0.000	0.000	0.000
294	B	299	LYS	1	0.977	1.001	17.709	-0.009	-0.009	0.000	0.000	0.000	0.000
295	B	300	LEU	0	0.063	0.040	16.117	-0.003	-0.003	0.000	0.000	0.000	0.000
296	B	301	GLN	0	-0.045	-0.024	19.942	-0.007	-0.007	0.000	0.000	0.000	0.000
297	B	302	SER	0	-0.086	-0.053	22.287	0.014	0.014	0.000	0.000	0.000	0.000
298	B	303	GLN	0	0.033	0.021	20.691	-0.012	-0.012	0.000	0.000	0.000	0.000
299	B	304	LEU	0	-0.013	0.015	21.616	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:6:MET)