FMO DATABASE

FMODB ID: 5N97Z

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	OptH
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	-4366310.361159
FMO2-HF: Nuclear repulsion	4250439.183156
FMO2-HF: Total energy	-115871.178003
FMO2-MP2: Total energy	-116211.316672

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.
-6.635	-10.563	22.218	-6.716	-11.574	-0.016

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 : -0.008 / q_NPA : 0.003

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	-0.867	-0.948	1.429	1.301	-3.689	18.240	-6.594	-6.656	-0.029
4	B	9	LEU	0	-0.080	-0.039	2.139	1.785	1.106	1.567	1.506	-2.395	-0.004
5	B	10	ILE	0	0.053	0.025	4.739	0.502	0.730	-0.001	-0.029	-0.198	0.000
6	B	11	PRO	0	0.024	0.011	5.538	0.386	0.386	0.000	0.000	0.000	0.000
7	B	12	LEU	0	-0.043	-0.044	6.889	0.301	0.301	0.000	0.000	0.000	0.000
8	B	13	VAL	0	0.029	0.010	8.543	0.217	0.217	0.000	0.000	0.000	0.000
9	B	14	ASN	0	0.071	0.048	10.530	0.162	0.162	0.000	0.000	0.000	0.000
10	B	15	ARG	1	0.945	0.994	8.326	1.186	1.186	0.000	0.000	0.000	0.000
11	B	16	LEU	0	-0.005	0.010	11.949	0.082	0.082	0.000	0.000	0.000	0.000
12	B	17	GLN	0	0.022	-0.009	14.839	0.020	0.020	0.000	0.000	0.000	0.000
13	B	18	ASP	-1	-0.860	-0.936	16.370	-0.422	-0.422	0.000	0.000	0.000	0.000
14	B	19	ALA	0	-0.060	-0.008	17.606	0.045	0.045	0.000	0.000	0.000	0.000
15	B	20	PHE	0	-0.015	-0.031	17.363	0.032	0.032	0.000	0.000	0.000	0.000
16	B	21	SER	0	-0.049	-0.026	21.002	0.033	0.033	0.000	0.000	0.000	0.000
17	B	22	ALA	0	-0.017	-0.004	22.715	0.019	0.019	0.000	0.000	0.000	0.000
18	B	23	ILE	0	-0.064	-0.024	22.567	0.017	0.017	0.000	0.000	0.000	0.000
19	B	24	GLY	0	-0.010	-0.005	25.884	-0.002	-0.002	0.000	0.000	0.000	0.000
20	B	25	GLN	0	0.029	0.006	26.808	-0.018	-0.018	0.000	0.000	0.000	0.000
21	B	26	ASN	0	0.033	0.017	25.567	0.018	0.018	0.000	0.000	0.000	0.000
22	B	27	ALA	0	-0.034	-0.040	25.459	-0.010	-0.010	0.000	0.000	0.000	0.000
23	B	28	ASP	-1	-0.854	-0.922	25.036	-0.087	-0.087	0.000	0.000	0.000	0.000
24	B	29	LEU	0	-0.085	-0.022	21.140	-0.007	-0.007	0.000	0.000	0.000	0.000
25	B	30	ASP	-1	-0.836	-0.918	19.106	-0.129	-0.129	0.000	0.000	0.000	0.000
26	B	31	LEU	0	-0.008	0.001	14.945	-0.005	-0.005	0.000	0.000	0.000	0.000
27	B	32	PRO	0	-0.008	0.015	11.195	0.021	0.021	0.000	0.000	0.000	0.000
28	B	33	GLN	0	0.013	-0.001	13.058	-0.154	-0.154	0.000	0.000	0.000	0.000
29	B	34	ILE	0	0.003	0.011	12.972	0.056	0.056	0.000	0.000	0.000	0.000
30	B	35	ALA	0	0.033	0.029	16.392	-0.023	-0.023	0.000	0.000	0.000	0.000
31	B	36	VAL	0	-0.054	-0.028	19.998	0.020	0.020	0.000	0.000	0.000	0.000
32	B	37	VAL	0	0.033	0.020	22.043	0.004	0.004	0.000	0.000	0.000	0.000
33	B	38	GLY	0	0.035	-0.005	25.317	0.006	0.006	0.000	0.000	0.000	0.000
34	B	39	GLY	0	0.065	0.052	28.162	-0.002	-0.002	0.000	0.000	0.000	0.000
35	B	40	GLN	0	-0.010	0.010	31.316	-0.007	-0.007	0.000	0.000	0.000	0.000
36	B	41	SER	0	-0.020	-0.009	33.453	-0.003	-0.003	0.000	0.000	0.000	0.000
37	B	42	ALA	0	0.037	0.007	29.092	0.003	0.003	0.000	0.000	0.000	0.000
38	B	43	GLY	0	0.009	0.021	29.441	0.000	0.000	0.000	0.000	0.000	0.000
39	B	44	LYS	1	0.896	0.938	25.235	0.129	0.129	0.000	0.000	0.000	0.000
40	B	45	SER	0	0.098	0.042	25.303	-0.013	-0.013	0.000	0.000	0.000	0.000
41	B	46	SER	0	-0.048	-0.029	26.234	-0.007	-0.007	0.000	0.000	0.000	0.000
42	B	47	VAL	0	0.004	0.000	21.512	-0.002	-0.002	0.000	0.000	0.000	0.000
43	B	48	LEU	0	0.027	0.019	20.574	-0.015	-0.015	0.000	0.000	0.000	0.000
44	B	49	GLU	-1	-0.736	-0.890	22.302	-0.144	-0.144	0.000	0.000	0.000	0.000
45	B	50	ASN	0	-0.079	-0.052	24.011	0.001	0.001	0.000	0.000	0.000	0.000
46	B	51	PHE	0	-0.043	-0.013	18.355	-0.002	-0.002	0.000	0.000	0.000	0.000
47	B	52	VAL	0	0.035	0.017	20.144	-0.011	-0.011	0.000	0.000	0.000	0.000
48	B	53	GLY	0	-0.049	-0.038	21.719	0.005	0.005	0.000	0.000	0.000	0.000
49	B	54	ARG	1	0.787	0.837	24.644	0.158	0.158	0.000	0.000	0.000	0.000
50	B	55	ASP	-1	-0.923	-0.958	26.650	-0.116	-0.116	0.000	0.000	0.000	0.000
51	B	56	PHE	0	-0.044	-0.040	23.073	-0.004	-0.004	0.000	0.000	0.000	0.000
52	B	57	LEU	0	-0.017	0.007	25.396	-0.005	-0.005	0.000	0.000	0.000	0.000
53	B	58	PRO	0	0.049	0.026	29.168	0.010	0.010	0.000	0.000	0.000	0.000
54	B	59	ARG	1	0.870	0.945	31.479	0.102	0.102	0.000	0.000	0.000	0.000
55	B	60	GLY	0	0.029	0.008	35.110	0.002	0.002	0.000	0.000	0.000	0.000
56	B	61	SER	0	-0.057	-0.022	37.047	0.000	0.000	0.000	0.000	0.000	0.000
57	B	62	GLY	0	0.000	-0.024	37.462	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	63	ILE	0	0.002	0.002	33.071	-0.003	-0.003	0.000	0.000	0.000	0.000
59	B	64	VAL	0	0.005	0.012	29.560	0.001	0.001	0.000	0.000	0.000	0.000
60	B	65	THR	0	-0.046	-0.041	26.685	-0.003	-0.003	0.000	0.000	0.000	0.000
61	B	66	ARG	1	0.845	0.904	29.967	0.108	0.108	0.000	0.000	0.000	0.000
62	B	67	ARG	1	0.833	0.900	28.391	0.168	0.168	0.000	0.000	0.000	0.000
63	B	68	PRO	0	-0.022	-0.001	24.739	-0.004	-0.004	0.000	0.000	0.000	0.000
64	B	69	LEU	0	0.004	0.014	22.810	-0.007	-0.007	0.000	0.000	0.000	0.000
65	B	70	VAL	0	-0.040	-0.020	17.907	-0.010	-0.010	0.000	0.000	0.000	0.000
66	B	71	LEU	0	0.019	0.009	18.816	-0.004	-0.004	0.000	0.000	0.000	0.000
67	B	72	GLN	0	-0.009	0.007	14.518	-0.037	-0.037	0.000	0.000	0.000	0.000
68	B	73	LEU	0	-0.004	-0.005	14.759	0.048	0.048	0.000	0.000	0.000	0.000
69	B	74	VAL	0	-0.003	-0.011	11.554	-0.137	-0.137	0.000	0.000	0.000	0.000
70	B	75	ASN	0	-0.049	-0.030	12.534	0.117	0.117	0.000	0.000	0.000	0.000
71	B	76	SER	0	0.008	-0.012	13.646	-0.013	-0.013	0.000	0.000	0.000	0.000
72	B	77	THR	0	0.031	0.013	16.253	0.027	0.027	0.000	0.000	0.000	0.000
73	B	78	THR	0	-0.061	-0.023	19.089	0.024	0.024	0.000	0.000	0.000	0.000
74	B	79	GLU	-1	-0.793	-0.871	20.122	-0.195	-0.195	0.000	0.000	0.000	0.000
75	B	80	TYR	0	-0.057	-0.023	18.724	0.020	0.020	0.000	0.000	0.000	0.000
76	B	81	ALA	0	0.019	0.017	21.071	-0.031	-0.031	0.000	0.000	0.000	0.000
77	B	82	GLU	-1	-0.880	-0.949	18.389	-0.335	-0.335	0.000	0.000	0.000	0.000
78	B	83	PHE	0	0.042	0.023	21.634	-0.024	-0.024	0.000	0.000	0.000	0.000
79	B	84	LEU	0	-0.003	0.002	20.028	0.007	0.007	0.000	0.000	0.000	0.000
80	B	85	HIS	0	-0.063	-0.055	22.852	-0.006	-0.006	0.000	0.000	0.000	0.000
81	B	86	CYS	0	-0.070	-0.010	25.814	0.020	0.020	0.000	0.000	0.000	0.000
82	B	87	LYS	1	1.032	0.995	24.884	0.190	0.190	0.000	0.000	0.000	0.000
83	B	88	GLY	0	-0.031	-0.020	24.287	0.014	0.014	0.000	0.000	0.000	0.000
84	B	89	LYS	1	0.931	0.985	25.488	0.155	0.155	0.000	0.000	0.000	0.000
85	B	90	LYS	1	0.911	0.966	21.560	0.227	0.227	0.000	0.000	0.000	0.000
86	B	91	PHE	0	0.020	0.000	25.257	0.016	0.016	0.000	0.000	0.000	0.000
87	B	92	THR	0	0.015	-0.009	25.647	-0.013	-0.013	0.000	0.000	0.000	0.000
88	B	93	ASP	-1	-0.815	-0.889	27.654	-0.116	-0.116	0.000	0.000	0.000	0.000
89	B	94	PHE	0	0.005	-0.042	23.353	-0.007	-0.007	0.000	0.000	0.000	0.000
90	B	95	GLU	-1	-0.811	-0.881	29.083	-0.112	-0.112	0.000	0.000	0.000	0.000
91	B	96	GLU	-1	-0.918	-0.964	31.200	-0.115	-0.115	0.000	0.000	0.000	0.000
92	B	97	VAL	0	-0.083	-0.033	25.951	-0.006	-0.006	0.000	0.000	0.000	0.000
93	B	98	ARG	1	0.796	0.884	28.917	0.113	0.113	0.000	0.000	0.000	0.000
94	B	99	LEU	0	0.009	0.005	31.004	0.002	0.002	0.000	0.000	0.000	0.000
95	B	100	GLU	-1	-0.844	-0.893	29.197	-0.149	-0.149	0.000	0.000	0.000	0.000
96	B	101	ILE	0	-0.053	-0.030	26.720	-0.003	-0.003	0.000	0.000	0.000	0.000
97	B	102	GLU	-1	-0.913	-0.963	30.236	-0.105	-0.105	0.000	0.000	0.000	0.000
98	B	103	ALA	0	0.050	0.031	33.942	0.004	0.004	0.000	0.000	0.000	0.000
99	B	104	GLU	-1	-0.744	-0.831	29.264	-0.151	-0.151	0.000	0.000	0.000	0.000
100	B	105	THR	0	-0.079	-0.074	31.689	-0.002	-0.002	0.000	0.000	0.000	0.000
101	B	106	ASP	-1	-0.876	-0.935	33.312	-0.096	-0.096	0.000	0.000	0.000	0.000
102	B	107	ARG	1	0.742	0.852	31.832	0.142	0.142	0.000	0.000	0.000	0.000
103	B	108	VAL	0	-0.081	-0.039	32.448	0.002	0.002	0.000	0.000	0.000	0.000
104	B	109	THR	0	-0.058	-0.029	35.003	0.004	0.004	0.000	0.000	0.000	0.000
105	B	110	GLY	0	0.050	0.031	37.545	0.003	0.003	0.000	0.000	0.000	0.000
106	B	111	THR	0	0.023	0.020	41.274	0.000	0.000	0.000	0.000	0.000	0.000
107	B	112	ASN	0	0.073	0.017	40.258	-0.006	-0.006	0.000	0.000	0.000	0.000
108	B	113	LYS	1	0.918	0.947	38.532	0.079	0.079	0.000	0.000	0.000	0.000
109	B	114	GLY	0	0.014	0.036	38.140	0.000	0.000	0.000	0.000	0.000	0.000
110	B	115	ILE	0	-0.003	0.001	32.980	-0.005	-0.005	0.000	0.000	0.000	0.000
111	B	116	SER	0	0.007	-0.001	32.696	0.002	0.002	0.000	0.000	0.000	0.000
112	B	117	PRO	0	0.031	0.006	29.439	-0.007	-0.007	0.000	0.000	0.000	0.000
113	B	118	VAL	0	0.011	0.008	27.935	-0.013	-0.013	0.000	0.000	0.000	0.000
114	B	119	PRO	0	0.011	0.024	23.573	0.004	0.004	0.000	0.000	0.000	0.000
115	B	120	ILE	0	0.043	0.038	25.039	0.001	0.001	0.000	0.000	0.000	0.000
116	B	121	ASN	0	-0.023	-0.026	20.048	0.015	0.015	0.000	0.000	0.000	0.000
117	B	122	LEU	0	0.027	0.026	21.255	0.002	0.002	0.000	0.000	0.000	0.000
118	B	123	ARG	1	0.856	0.942	14.736	0.493	0.493	0.000	0.000	0.000	0.000
119	B	124	VAL	0	0.002	-0.014	17.828	0.042	0.042	0.000	0.000	0.000	0.000
120	B	125	TYR	0	-0.013	0.003	14.183	-0.058	-0.058	0.000	0.000	0.000	0.000
121	B	126	SER	0	0.040	-0.002	17.305	0.053	0.053	0.000	0.000	0.000	0.000
122	B	127	PRO	0	0.048	0.052	17.636	-0.037	-0.037	0.000	0.000	0.000	0.000
123	B	128	HIS	1	0.835	0.906	18.479	0.179	0.179	0.000	0.000	0.000	0.000
124	B	129	VAL	0	0.015	0.034	15.107	0.017	0.017	0.000	0.000	0.000	0.000
125	B	130	LEU	0	0.013	0.016	11.146	-0.003	-0.003	0.000	0.000	0.000	0.000
126	B	131	ASN	0	0.053	0.021	7.512	0.331	0.331	0.000	0.000	0.000	0.000
127	B	132	LEU	0	-0.025	-0.009	9.724	-0.139	-0.139	0.000	0.000	0.000	0.000
128	B	133	THR	0	-0.014	-0.016	11.740	0.042	0.042	0.000	0.000	0.000	0.000
129	B	134	LEU	0	-0.047	-0.019	13.959	0.029	0.029	0.000	0.000	0.000	0.000
130	B	135	VAL	0	0.039	0.021	16.979	-0.005	-0.005	0.000	0.000	0.000	0.000
131	B	136	ASP	-1	-0.811	-0.872	20.048	-0.138	-0.138	0.000	0.000	0.000	0.000
132	B	137	LEU	0	0.036	0.020	23.132	0.000	0.000	0.000	0.000	0.000	0.000
133	B	138	PRO	0	0.015	0.002	26.115	0.006	0.006	0.000	0.000	0.000	0.000
134	B	139	GLY	0	-0.014	-0.005	29.567	0.002	0.002	0.000	0.000	0.000	0.000
135	B	140	MET	0	-0.009	0.004	29.547	0.005	0.005	0.000	0.000	0.000	0.000
136	B	141	THR	0	-0.010	-0.016	33.266	0.002	0.002	0.000	0.000	0.000	0.000
137	B	142	LYS	1	0.960	0.992	36.962	0.039	0.039	0.000	0.000	0.000	0.000
138	B	143	VAL	0	0.035	-0.008	40.346	-0.002	-0.002	0.000	0.000	0.000	0.000
139	B	144	PRO	0	0.056	0.033	41.620	-0.002	-0.002	0.000	0.000	0.000	0.000
140	B	145	VAL	0	-0.097	-0.049	42.025	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	146	GLY	0	0.024	0.014	42.317	-0.003	-0.003	0.000	0.000	0.000	0.000
142	B	147	ASP	-1	-0.985	-0.989	43.189	-0.054	-0.054	0.000	0.000	0.000	0.000
143	B	148	GLN	0	-0.027	0.023	43.945	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	149	PRO	0	0.009	-0.014	40.582	-0.003	-0.003	0.000	0.000	0.000	0.000
145	B	150	PRO	0	0.036	0.004	42.671	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	151	ASP	-1	-0.841	-0.924	41.753	-0.059	-0.059	0.000	0.000	0.000	0.000
147	B	152	ILE	0	0.020	0.015	37.061	-0.002	-0.002	0.000	0.000	0.000	0.000
148	B	153	GLU	-1	-0.884	-0.947	37.315	-0.049	-0.049	0.000	0.000	0.000	0.000
149	B	154	PHE	0	-0.010	-0.022	36.303	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	155	GLN	0	0.007	0.019	36.028	-0.008	-0.008	0.000	0.000	0.000	0.000
151	B	156	ILE	0	-0.026	-0.011	31.666	-0.007	-0.007	0.000	0.000	0.000	0.000
152	B	157	ARG	1	0.857	0.899	31.672	0.042	0.042	0.000	0.000	0.000	0.000
153	B	158	ASP	-1	-0.891	-0.942	31.498	-0.068	-0.068	0.000	0.000	0.000	0.000
154	B	159	MET	0	-0.047	-0.017	28.546	-0.009	-0.009	0.000	0.000	0.000	0.000
155	B	160	LEU	0	-0.008	-0.028	27.254	-0.009	-0.009	0.000	0.000	0.000	0.000
156	B	161	MET	0	0.014	0.011	26.710	-0.005	-0.005	0.000	0.000	0.000	0.000
157	B	162	GLN	0	-0.036	-0.004	27.447	-0.006	-0.006	0.000	0.000	0.000	0.000
158	B	163	PHE	0	-0.046	-0.026	21.855	-0.012	-0.012	0.000	0.000	0.000	0.000
159	B	164	VAL	0	0.012	-0.012	22.654	-0.003	-0.003	0.000	0.000	0.000	0.000
160	B	165	THR	0	-0.029	-0.019	23.947	0.012	0.012	0.000	0.000	0.000	0.000
161	B	166	LYS	1	0.821	0.929	21.393	0.167	0.167	0.000	0.000	0.000	0.000
162	B	167	GLU	-1	-0.880	-0.944	20.403	-0.005	-0.005	0.000	0.000	0.000	0.000
163	B	168	ASN	0	-0.091	-0.045	15.582	0.056	0.056	0.000	0.000	0.000	0.000
164	B	169	CYS	0	0.009	0.018	16.152	-0.051	-0.051	0.000	0.000	0.000	0.000
165	B	170	LEU	0	-0.033	-0.011	13.009	0.040	0.040	0.000	0.000	0.000	0.000
166	B	171	ILE	0	0.005	-0.002	17.264	-0.034	-0.034	0.000	0.000	0.000	0.000
167	B	172	LEU	0	-0.015	0.008	17.936	0.017	0.017	0.000	0.000	0.000	0.000
168	B	173	ALA	0	0.031	0.011	20.305	-0.006	-0.006	0.000	0.000	0.000	0.000
169	B	174	VAL	0	-0.016	-0.015	23.404	0.008	0.008	0.000	0.000	0.000	0.000
170	B	175	SER	0	0.005	0.025	25.706	0.004	0.004	0.000	0.000	0.000	0.000
171	B	176	PRO	0	-0.030	0.017	28.988	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	177	ALA	0	0.052	-0.010	31.396	0.005	0.005	0.000	0.000	0.000	0.000
173	B	178	ASN	0	-0.025	0.007	32.755	0.001	0.001	0.000	0.000	0.000	0.000
174	B	179	SER	0	-0.031	-0.025	34.298	-0.003	-0.003	0.000	0.000	0.000	0.000
175	B	180	ASP	-1	-0.821	-0.899	36.488	-0.004	-0.004	0.000	0.000	0.000	0.000
176	B	181	LEU	0	0.019	-0.013	30.618	-0.002	-0.002	0.000	0.000	0.000	0.000
177	B	182	ALA	0	0.001	0.012	32.839	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	183	ASN	0	-0.035	-0.020	34.916	0.000	0.000	0.000	0.000	0.000	0.000
179	B	184	SER	0	-0.016	-0.040	29.827	-0.006	-0.006	0.000	0.000	0.000	0.000
180	B	185	ASP	-1	-0.900	-0.969	32.163	-0.044	-0.044	0.000	0.000	0.000	0.000
181	B	186	ALA	0	-0.044	-0.012	26.744	-0.002	-0.002	0.000	0.000	0.000	0.000
182	B	187	LEU	0	0.013	-0.004	26.316	0.000	0.000	0.000	0.000	0.000	0.000
183	B	188	LYS	1	0.903	0.956	28.600	0.031	0.031	0.000	0.000	0.000	0.000
184	B	189	ILE	0	0.020	0.013	27.647	0.003	0.003	0.000	0.000	0.000	0.000
185	B	190	ALA	0	0.009	0.001	24.840	0.000	0.000	0.000	0.000	0.000	0.000
186	B	191	LYS	1	0.884	0.944	26.614	-0.012	-0.012	0.000	0.000	0.000	0.000
187	B	192	GLU	-1	-0.887	-0.915	28.880	-0.030	-0.030	0.000	0.000	0.000	0.000
188	B	193	VAL	0	0.002	0.003	25.173	0.002	0.002	0.000	0.000	0.000	0.000
189	B	194	ASP	-1	-0.769	-0.862	22.657	0.025	0.025	0.000	0.000	0.000	0.000
190	B	195	PRO	0	0.017	0.010	25.528	0.008	0.008	0.000	0.000	0.000	0.000
191	B	196	GLN	0	-0.020	-0.020	25.033	0.009	0.009	0.000	0.000	0.000	0.000
192	B	197	GLY	0	-0.008	0.015	24.123	0.012	0.012	0.000	0.000	0.000	0.000
193	B	198	GLN	0	-0.085	-0.065	20.257	0.026	0.026	0.000	0.000	0.000	0.000
194	B	199	ARG	1	0.808	0.893	18.172	0.067	0.067	0.000	0.000	0.000	0.000
195	B	200	THR	0	0.046	0.019	19.146	-0.035	-0.035	0.000	0.000	0.000	0.000
196	B	201	ILE	0	-0.051	-0.032	15.002	0.021	0.021	0.000	0.000	0.000	0.000
197	B	202	GLY	0	0.022	0.016	19.526	-0.018	-0.018	0.000	0.000	0.000	0.000
198	B	203	VAL	0	-0.016	-0.013	20.912	0.002	0.002	0.000	0.000	0.000	0.000
199	B	204	ILE	0	0.003	0.004	23.468	0.001	0.001	0.000	0.000	0.000	0.000
200	B	205	THR	0	0.014	-0.029	26.415	0.002	0.002	0.000	0.000	0.000	0.000
201	B	206	LYS	1	0.917	0.952	28.421	0.062	0.062	0.000	0.000	0.000	0.000
202	B	207	LEU	0	0.043	0.033	28.069	0.005	0.005	0.000	0.000	0.000	0.000
203	B	208	ASP	-1	-0.946	-0.989	32.010	-0.033	-0.033	0.000	0.000	0.000	0.000
204	B	209	LEU	0	-0.066	-0.038	34.503	0.000	0.000	0.000	0.000	0.000	0.000
205	B	210	MET	0	-0.090	-0.018	34.751	0.000	0.000	0.000	0.000	0.000	0.000
206	B	211	ASP	-1	-0.850	-0.906	37.582	-0.011	-0.011	0.000	0.000	0.000	0.000
207	B	212	GLU	-1	-0.922	-0.968	40.571	-0.007	-0.007	0.000	0.000	0.000	0.000
208	B	213	GLY	0	-0.057	-0.027	41.751	0.001	0.001	0.000	0.000	0.000	0.000
209	B	214	THR	0	-0.054	-0.013	39.176	0.002	0.002	0.000	0.000	0.000	0.000
210	B	215	ASP	-1	-0.822	-0.904	34.709	0.017	0.017	0.000	0.000	0.000	0.000
211	B	216	ALA	0	0.041	-0.001	31.253	0.001	0.001	0.000	0.000	0.000	0.000
212	B	217	ARG	1	0.901	0.948	30.921	-0.043	-0.043	0.000	0.000	0.000	0.000
213	B	218	ASP	-1	-0.840	-0.921	30.393	0.038	0.038	0.000	0.000	0.000	0.000
214	B	219	VAL	0	-0.038	-0.019	27.931	0.005	0.005	0.000	0.000	0.000	0.000
215	B	220	LEU	0	-0.002	-0.006	25.787	0.003	0.003	0.000	0.000	0.000	0.000
216	B	221	GLU	-1	-0.849	-0.903	25.576	0.064	0.064	0.000	0.000	0.000	0.000
217	B	222	ASN	0	-0.049	-0.037	23.281	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	223	LYS	1	0.880	0.936	26.620	-0.083	-0.083	0.000	0.000	0.000	0.000
219	B	224	LEU	0	0.044	0.032	30.115	0.000	0.000	0.000	0.000	0.000	0.000
220	B	225	LEU	0	0.008	0.005	29.255	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	226	PRO	0	-0.042	0.004	26.716	-0.004	-0.004	0.000	0.000	0.000	0.000
222	B	227	LEU	0	0.034	0.028	22.307	-0.004	-0.004	0.000	0.000	0.000	0.000
223	B	228	ARG	1	0.964	0.994	17.315	-0.234	-0.234	0.000	0.000	0.000	0.000
224	B	229	ARG	1	0.815	0.890	12.977	-0.072	-0.072	0.000	0.000	0.000	0.000
225	B	230	GLY	0	-0.016	-0.001	18.216	-0.011	-0.011	0.000	0.000	0.000	0.000
226	B	231	TYR	0	0.005	-0.023	20.950	-0.023	-0.023	0.000	0.000	0.000	0.000
227	B	232	ILE	0	-0.047	-0.020	18.158	0.010	0.010	0.000	0.000	0.000	0.000
228	B	233	GLY	0	0.040	0.012	22.051	-0.010	-0.010	0.000	0.000	0.000	0.000
229	B	234	VAL	0	-0.023	-0.012	22.783	-0.003	-0.003	0.000	0.000	0.000	0.000
230	B	235	VAL	0	-0.022	-0.009	25.678	0.006	0.006	0.000	0.000	0.000	0.000
231	B	236	ASN	0	0.023	0.022	28.002	-0.011	-0.011	0.000	0.000	0.000	0.000
232	B	237	ARG	1	0.950	0.977	29.831	0.032	0.032	0.000	0.000	0.000	0.000
233	B	238	SER	0	0.007	-0.016	31.885	-0.004	-0.004	0.000	0.000	0.000	0.000
234	B	239	GLN	0	-0.002	0.017	32.339	0.008	0.008	0.000	0.000	0.000	0.000
235	B	240	LYS	1	0.855	0.924	32.773	0.071	0.071	0.000	0.000	0.000	0.000
236	B	241	ASP	-1	-0.797	-0.906	34.295	-0.070	-0.070	0.000	0.000	0.000	0.000
237	B	242	ILE	0	-0.007	-0.015	36.216	0.001	0.001	0.000	0.000	0.000	0.000
238	B	243	ASP	-1	-0.900	-0.946	37.422	-0.069	-0.069	0.000	0.000	0.000	0.000
239	B	244	GLY	0	-0.020	-0.003	38.473	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	245	LYS	1	0.929	0.959	33.461	0.078	0.078	0.000	0.000	0.000	0.000
241	B	246	LYS	1	0.782	0.920	26.822	0.129	0.129	0.000	0.000	0.000	0.000
242	B	247	ASP	-1	-0.807	-0.889	30.625	-0.076	-0.076	0.000	0.000	0.000	0.000
243	B	248	ILE	0	0.010	-0.007	24.062	0.006	0.006	0.000	0.000	0.000	0.000
244	B	249	THR	0	0.006	0.003	26.360	-0.001	-0.001	0.000	0.000	0.000	0.000
245	B	250	ALA	0	0.036	0.029	27.364	0.008	0.008	0.000	0.000	0.000	0.000
246	B	251	ALA	0	-0.007	-0.006	28.169	0.007	0.007	0.000	0.000	0.000	0.000
247	B	252	LEU	0	0.011	-0.010	22.482	0.005	0.005	0.000	0.000	0.000	0.000
248	B	253	ALA	0	-0.017	0.010	26.450	0.010	0.010	0.000	0.000	0.000	0.000
249	B	254	ALA	0	-0.007	-0.009	28.654	0.010	0.010	0.000	0.000	0.000	0.000
250	B	255	GLU	-1	-0.783	-0.899	24.426	-0.068	-0.068	0.000	0.000	0.000	0.000
251	B	256	ARG	1	0.850	0.921	24.455	-0.006	-0.006	0.000	0.000	0.000	0.000
252	B	257	LYS	1	0.954	0.956	27.637	0.017	0.017	0.000	0.000	0.000	0.000
253	B	258	PHE	0	-0.008	0.002	30.157	0.006	0.006	0.000	0.000	0.000	0.000
254	B	259	PHE	0	0.036	0.010	26.451	0.006	0.006	0.000	0.000	0.000	0.000
255	B	260	LEU	0	-0.046	-0.023	27.901	0.008	0.008	0.000	0.000	0.000	0.000
256	B	261	SER	0	-0.022	-0.021	30.783	0.007	0.007	0.000	0.000	0.000	0.000
257	B	262	HIS	0	0.049	0.060	32.964	0.003	0.003	0.000	0.000	0.000	0.000
258	B	263	PRO	0	0.006	-0.007	33.751	0.004	0.004	0.000	0.000	0.000	0.000
259	B	264	SER	0	-0.043	-0.051	34.308	0.005	0.005	0.000	0.000	0.000	0.000
260	B	265	TYR	0	0.024	0.004	29.287	0.003	0.003	0.000	0.000	0.000	0.000
261	B	266	ARG	1	0.935	0.987	29.067	-0.032	-0.032	0.000	0.000	0.000	0.000
262	B	267	HIS	0	-0.111	-0.071	28.795	0.001	0.001	0.000	0.000	0.000	0.000
263	B	268	LEU	0	-0.017	-0.021	25.642	0.012	0.012	0.000	0.000	0.000	0.000
264	B	269	ALA	0	0.009	0.014	24.517	-0.005	-0.005	0.000	0.000	0.000	0.000
265	B	270	ASP	-1	-0.871	-0.931	21.374	0.044	0.044	0.000	0.000	0.000	0.000
266	B	271	ARG	1	0.832	0.917	19.406	-0.092	-0.092	0.000	0.000	0.000	0.000
267	B	272	MET	0	0.008	0.027	21.205	-0.010	-0.010	0.000	0.000	0.000	0.000
268	B	273	GLY	0	-0.016	-0.002	22.285	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	274	THR	0	0.001	-0.013	20.138	-0.011	-0.011	0.000	0.000	0.000	0.000
270	B	275	PRO	0	0.006	0.002	18.239	-0.026	-0.026	0.000	0.000	0.000	0.000
271	B	276	TYR	0	0.037	0.021	16.512	-0.014	-0.014	0.000	0.000	0.000	0.000
272	B	277	LEU	0	0.031	0.015	15.975	-0.007	-0.007	0.000	0.000	0.000	0.000
273	B	278	GLN	0	0.017	0.009	14.505	-0.083	-0.083	0.000	0.000	0.000	0.000
274	B	279	LYS	1	0.959	0.983	11.546	-0.098	-0.098	0.000	0.000	0.000	0.000
275	B	280	VAL	0	-0.031	-0.010	11.076	-0.032	-0.032	0.000	0.000	0.000	0.000
276	B	281	LEU	0	0.015	0.010	11.743	0.006	0.006	0.000	0.000	0.000	0.000
277	B	282	ASN	0	-0.007	-0.012	6.906	0.068	0.068	0.000	0.000	0.000	0.000
278	B	283	GLN	0	0.006	0.014	7.117	-0.405	-0.405	0.000	0.000	0.000	0.000
279	B	284	GLN	0	-0.017	-0.023	7.605	0.180	0.180	0.000	0.000	0.000	0.000
280	B	285	LEU	0	0.031	0.033	9.113	0.093	0.093	0.000	0.000	0.000	0.000
281	B	286	THR	0	-0.001	-0.014	2.641	-0.888	-0.384	0.239	-0.238	-0.504	-0.001
282	B	287	ASN	0	-0.037	-0.032	5.695	1.031	1.031	0.000	0.000	0.000	0.000
283	B	288	HIS	0	-0.007	0.004	7.110	0.179	0.179	0.000	0.000	0.000	0.000
284	B	289	ILE	0	0.011	0.021	6.827	0.022	0.022	0.000	0.000	0.000	0.000
285	B	290	ARG	1	0.863	0.926	2.478	-13.080	-12.071	2.173	-1.361	-1.821	0.018
286	B	291	ASP	-1	-0.953	-0.987	6.781	0.557	0.557	0.000	0.000	0.000	0.000
287	B	292	THR	0	-0.006	-0.013	10.493	-0.111	-0.111	0.000	0.000	0.000	0.000
288	B	293	LEU	0	-0.048	-0.018	6.681	-0.086	-0.086	0.000	0.000	0.000	0.000
289	B	294	PRO	0	-0.022	-0.005	9.541	-0.099	-0.099	0.000	0.000	0.000	0.000
290	B	295	GLY	0	-0.001	-0.004	11.954	-0.032	-0.032	0.000	0.000	0.000	0.000
291	B	296	LEU	0	-0.005	0.008	12.022	-0.017	-0.017	0.000	0.000	0.000	0.000
292	B	297	ARG	1	0.985	0.991	14.074	0.352	0.352	0.000	0.000	0.000	0.000
293	B	298	ASN	0	0.034	0.001	15.786	-0.011	-0.011	0.000	0.000	0.000	0.000
294	B	299	LYS	1	0.980	0.996	17.720	0.061	0.061	0.000	0.000	0.000	0.000
295	B	300	LEU	0	0.053	0.042	16.012	0.005	0.005	0.000	0.000	0.000	0.000
296	B	301	GLN	0	-0.069	-0.031	19.809	-0.001	-0.001	0.000	0.000	0.000	0.000
297	B	302	SER	0	-0.088	-0.062	22.033	0.014	0.014	0.000	0.000	0.000	0.000
298	B	303	GLN	0	0.045	0.023	20.883	-0.010	-0.010	0.000	0.000	0.000	0.000
299	B	304	LEU	0	-0.018	0.016	21.229	0.004	0.004	0.000	0.000	0.000	0.000

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