FMO DATABASE

FMODB ID: VK231

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4376649.572993
FMO2-HF: Nuclear repulsion	4260775.958859
FMO2-HF: Total energy	-115873.614134
FMO2-MP2: Total energy	-116213.425903

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.
-19.354	-15.257	12.809	-6.734	-10.173	0.008

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 : 0.016 / q_NPA : 0.014

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	-0.801	-0.902	2.323	-7.327	-3.650	1.122	-1.692	-3.108	-0.005
4	B	9	LEU	0	-0.041	-0.013	2.076	0.077	1.239	2.896	-1.089	-2.969	-0.008
5	B	10	ILE	0	0.051	0.028	4.939	0.911	1.111	-0.001	-0.019	-0.179	0.000
6	B	11	PRO	0	0.004	0.002	6.269	0.485	0.485	0.000	0.000	0.000	0.000
7	B	12	LEU	0	-0.030	-0.020	6.914	0.407	0.407	0.000	0.000	0.000	0.000
8	B	13	VAL	0	0.032	0.011	8.645	0.330	0.330	0.000	0.000	0.000	0.000
9	B	14	ASN	0	0.048	0.052	11.003	0.229	0.229	0.000	0.000	0.000	0.000
10	B	15	ARG	1	0.830	0.912	7.049	2.398	2.398	0.000	0.000	0.000	0.000
11	B	16	LEU	0	-0.018	0.004	12.401	0.135	0.135	0.000	0.000	0.000	0.000
12	B	17	GLN	0	0.020	-0.013	15.008	0.060	0.060	0.000	0.000	0.000	0.000
13	B	18	ASP	-1	-0.773	-0.870	16.648	-0.608	-0.608	0.000	0.000	0.000	0.000
14	B	19	ALA	0	-0.039	0.002	17.875	0.065	0.065	0.000	0.000	0.000	0.000
15	B	20	PHE	0	0.001	-0.026	17.464	0.049	0.049	0.000	0.000	0.000	0.000
16	B	21	SER	0	-0.053	-0.026	21.067	0.053	0.053	0.000	0.000	0.000	0.000
17	B	22	ALA	0	-0.012	-0.002	22.889	0.031	0.031	0.000	0.000	0.000	0.000
18	B	23	ILE	0	-0.061	-0.022	22.718	0.023	0.023	0.000	0.000	0.000	0.000
19	B	24	GLY	0	0.001	0.004	26.120	0.000	0.000	0.000	0.000	0.000	0.000
20	B	25	GLN	0	-0.031	-0.035	26.384	-0.017	-0.017	0.000	0.000	0.000	0.000
21	B	26	ASN	0	0.014	0.003	25.690	0.018	0.018	0.000	0.000	0.000	0.000
22	B	27	ALA	0	0.023	0.007	25.495	-0.013	-0.013	0.000	0.000	0.000	0.000
23	B	28	ASP	-1	-0.882	-0.942	24.497	-0.131	-0.131	0.000	0.000	0.000	0.000
24	B	29	LEU	0	-0.049	-0.025	21.287	-0.013	-0.013	0.000	0.000	0.000	0.000
25	B	30	ASP	-1	-0.813	-0.898	18.879	-0.205	-0.205	0.000	0.000	0.000	0.000
26	B	31	LEU	0	-0.020	0.000	14.881	-0.019	-0.019	0.000	0.000	0.000	0.000
27	B	32	PRO	0	-0.041	-0.015	10.760	0.033	0.033	0.000	0.000	0.000	0.000
28	B	33	GLN	0	0.036	0.017	11.972	-0.222	-0.222	0.000	0.000	0.000	0.000
29	B	34	ILE	0	0.002	0.002	12.576	0.092	0.092	0.000	0.000	0.000	0.000
30	B	35	ALA	0	0.053	0.039	15.818	-0.031	-0.031	0.000	0.000	0.000	0.000
31	B	36	VAL	0	-0.072	-0.039	19.296	0.029	0.029	0.000	0.000	0.000	0.000
32	B	37	VAL	0	0.031	0.012	21.539	0.001	0.001	0.000	0.000	0.000	0.000
33	B	38	GLY	0	0.050	0.011	24.852	0.012	0.012	0.000	0.000	0.000	0.000
34	B	39	GLY	0	0.036	0.033	27.909	-0.005	-0.005	0.000	0.000	0.000	0.000
35	B	40	GLN	0	0.023	0.006	31.226	-0.007	-0.007	0.000	0.000	0.000	0.000
36	B	41	SER	0	0.013	0.008	33.496	-0.004	-0.004	0.000	0.000	0.000	0.000
37	B	42	ALA	0	0.026	0.009	28.906	0.005	0.005	0.000	0.000	0.000	0.000
38	B	43	GLY	0	0.015	0.018	29.598	0.002	0.002	0.000	0.000	0.000	0.000
39	B	44	LYS	1	0.850	0.906	24.967	0.169	0.169	0.000	0.000	0.000	0.000
40	B	45	SER	0	0.067	0.027	25.178	-0.013	-0.013	0.000	0.000	0.000	0.000
41	B	46	SER	0	-0.015	-0.016	26.078	-0.009	-0.009	0.000	0.000	0.000	0.000
42	B	47	VAL	0	0.000	0.000	21.621	0.002	0.002	0.000	0.000	0.000	0.000
43	B	48	LEU	0	0.030	0.021	20.361	-0.015	-0.015	0.000	0.000	0.000	0.000
44	B	49	GLU	-1	-0.734	-0.859	22.426	-0.182	-0.182	0.000	0.000	0.000	0.000
45	B	50	ASN	0	-0.076	-0.042	23.936	0.001	0.001	0.000	0.000	0.000	0.000
46	B	51	PHE	0	-0.029	-0.020	18.443	0.006	0.006	0.000	0.000	0.000	0.000
47	B	52	VAL	0	0.030	0.019	19.997	-0.012	-0.012	0.000	0.000	0.000	0.000
48	B	53	GLY	0	-0.007	-0.016	21.616	0.002	0.002	0.000	0.000	0.000	0.000
49	B	54	ARG	1	0.820	0.873	24.238	0.203	0.203	0.000	0.000	0.000	0.000
50	B	55	ASP	-1	-0.807	-0.894	26.654	-0.140	-0.140	0.000	0.000	0.000	0.000
51	B	56	PHE	0	-0.051	-0.037	23.018	-0.004	-0.004	0.000	0.000	0.000	0.000
52	B	57	LEU	0	-0.014	0.015	25.172	-0.008	-0.008	0.000	0.000	0.000	0.000
53	B	58	PRO	0	0.051	0.015	28.960	0.012	0.012	0.000	0.000	0.000	0.000
54	B	59	ARG	1	0.731	0.844	30.656	0.140	0.140	0.000	0.000	0.000	0.000
55	B	60	GLY	0	0.053	0.026	34.971	0.002	0.002	0.000	0.000	0.000	0.000
56	B	61	SER	0	-0.024	-0.003	37.031	0.000	0.000	0.000	0.000	0.000	0.000
57	B	62	GLY	0	0.030	0.020	37.727	-0.004	-0.004	0.000	0.000	0.000	0.000
58	B	63	ILE	0	0.003	0.002	32.480	-0.003	-0.003	0.000	0.000	0.000	0.000
59	B	64	VAL	0	0.027	0.024	29.765	0.002	0.002	0.000	0.000	0.000	0.000
60	B	65	THR	0	-0.037	-0.044	26.252	0.000	0.000	0.000	0.000	0.000	0.000
61	B	66	ARG	1	0.804	0.877	29.575	0.146	0.146	0.000	0.000	0.000	0.000
62	B	67	ARG	1	0.812	0.871	28.553	0.242	0.242	0.000	0.000	0.000	0.000
63	B	68	PRO	0	-0.037	-0.009	24.182	-0.005	-0.005	0.000	0.000	0.000	0.000
64	B	69	LEU	0	0.013	0.019	22.891	-0.018	-0.018	0.000	0.000	0.000	0.000
65	B	70	VAL	0	-0.025	-0.010	18.035	-0.010	-0.010	0.000	0.000	0.000	0.000
66	B	71	LEU	0	0.024	0.020	18.772	-0.019	-0.019	0.000	0.000	0.000	0.000
67	B	72	GLN	0	0.023	0.001	15.171	-0.100	-0.100	0.000	0.000	0.000	0.000
68	B	73	LEU	0	-0.006	-0.004	14.842	0.049	0.049	0.000	0.000	0.000	0.000
69	B	74	VAL	0	0.010	-0.002	12.515	-0.154	-0.154	0.000	0.000	0.000	0.000
70	B	75	ASN	0	-0.044	-0.028	12.458	0.136	0.136	0.000	0.000	0.000	0.000
71	B	76	SER	0	0.003	-0.019	14.171	-0.061	-0.061	0.000	0.000	0.000	0.000
72	B	77	THR	0	-0.007	-0.009	16.702	0.059	0.059	0.000	0.000	0.000	0.000
73	B	78	THR	0	-0.052	-0.019	19.321	0.045	0.045	0.000	0.000	0.000	0.000
74	B	79	GLU	-1	-0.733	-0.834	20.534	-0.260	-0.260	0.000	0.000	0.000	0.000
75	B	80	TYR	0	-0.070	-0.021	18.547	0.032	0.032	0.000	0.000	0.000	0.000
76	B	81	ALA	0	0.026	0.017	21.780	-0.039	-0.039	0.000	0.000	0.000	0.000
77	B	82	GLU	-1	-0.773	-0.873	18.977	-0.542	-0.542	0.000	0.000	0.000	0.000
78	B	83	PHE	0	0.048	0.019	22.452	-0.025	-0.025	0.000	0.000	0.000	0.000
79	B	84	LEU	0	-0.026	0.001	20.524	0.008	0.008	0.000	0.000	0.000	0.000
80	B	85	HIS	0	-0.027	-0.018	23.425	-0.013	-0.013	0.000	0.000	0.000	0.000
81	B	86	CYS	0	-0.042	-0.008	26.479	0.027	0.027	0.000	0.000	0.000	0.000
82	B	87	LYS	1	0.964	0.967	25.074	0.316	0.316	0.000	0.000	0.000	0.000
83	B	88	GLY	0	0.007	0.010	24.655	0.018	0.018	0.000	0.000	0.000	0.000
84	B	89	LYS	1	0.825	0.921	25.501	0.224	0.224	0.000	0.000	0.000	0.000
85	B	90	LYS	1	0.816	0.908	21.427	0.394	0.394	0.000	0.000	0.000	0.000
86	B	91	PHE	0	-0.001	-0.002	25.733	0.022	0.022	0.000	0.000	0.000	0.000
87	B	92	THR	0	0.035	-0.002	26.346	-0.017	-0.017	0.000	0.000	0.000	0.000
88	B	93	ASP	-1	-0.856	-0.914	28.184	-0.161	-0.161	0.000	0.000	0.000	0.000
89	B	94	PHE	0	0.009	-0.028	24.200	-0.014	-0.014	0.000	0.000	0.000	0.000
90	B	95	GLU	-1	-0.779	-0.855	29.634	-0.147	-0.147	0.000	0.000	0.000	0.000
91	B	96	GLU	-1	-0.845	-0.925	31.612	-0.194	-0.194	0.000	0.000	0.000	0.000
92	B	97	VAL	0	-0.071	-0.028	26.120	-0.009	-0.009	0.000	0.000	0.000	0.000
93	B	98	ARG	1	0.774	0.867	29.330	0.151	0.151	0.000	0.000	0.000	0.000
94	B	99	LEU	0	0.035	0.017	31.331	0.001	0.001	0.000	0.000	0.000	0.000
95	B	100	GLU	-1	-0.802	-0.884	29.019	-0.232	-0.232	0.000	0.000	0.000	0.000
96	B	101	ILE	0	-0.034	-0.020	26.731	-0.005	-0.005	0.000	0.000	0.000	0.000
97	B	102	GLU	-1	-0.868	-0.943	30.273	-0.148	-0.148	0.000	0.000	0.000	0.000
98	B	103	ALA	0	0.035	0.023	33.908	0.004	0.004	0.000	0.000	0.000	0.000
99	B	104	GLU	-1	-0.780	-0.852	29.336	-0.229	-0.229	0.000	0.000	0.000	0.000
100	B	105	THR	0	-0.056	-0.057	31.445	-0.002	-0.002	0.000	0.000	0.000	0.000
101	B	106	ASP	-1	-0.800	-0.887	33.254	-0.138	-0.138	0.000	0.000	0.000	0.000
102	B	107	ARG	1	0.781	0.883	32.031	0.212	0.212	0.000	0.000	0.000	0.000
103	B	108	VAL	0	-0.070	-0.038	32.979	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	109	THR	0	-0.066	-0.027	34.872	0.005	0.005	0.000	0.000	0.000	0.000
105	B	110	GLY	0	0.042	0.031	37.479	0.004	0.004	0.000	0.000	0.000	0.000
106	B	111	THR	0	0.002	0.016	40.115	0.003	0.003	0.000	0.000	0.000	0.000
107	B	112	ASN	0	-0.015	-0.040	39.488	-0.003	-0.003	0.000	0.000	0.000	0.000
108	B	113	LYS	1	0.798	0.886	36.827	0.107	0.107	0.000	0.000	0.000	0.000
109	B	114	GLY	0	0.054	0.036	37.721	0.000	0.000	0.000	0.000	0.000	0.000
110	B	115	ILE	0	-0.019	-0.005	32.600	-0.007	-0.007	0.000	0.000	0.000	0.000
111	B	116	SER	0	0.015	-0.002	32.500	0.003	0.003	0.000	0.000	0.000	0.000
112	B	117	PRO	0	0.023	0.002	29.225	-0.008	-0.008	0.000	0.000	0.000	0.000
113	B	118	VAL	0	0.010	0.012	27.744	-0.018	-0.018	0.000	0.000	0.000	0.000
114	B	119	PRO	0	0.039	0.037	23.661	0.008	0.008	0.000	0.000	0.000	0.000
115	B	120	ILE	0	0.012	0.013	24.806	0.006	0.006	0.000	0.000	0.000	0.000
116	B	121	ASN	0	-0.056	-0.034	19.192	0.030	0.030	0.000	0.000	0.000	0.000
117	B	122	LEU	0	0.003	0.010	21.282	0.012	0.012	0.000	0.000	0.000	0.000
118	B	123	ARG	1	0.760	0.867	15.623	0.708	0.708	0.000	0.000	0.000	0.000
119	B	124	VAL	0	0.009	-0.013	18.360	0.056	0.056	0.000	0.000	0.000	0.000
120	B	125	TYR	0	-0.017	-0.016	15.215	-0.084	-0.084	0.000	0.000	0.000	0.000
121	B	126	SER	0	0.037	0.001	17.858	0.076	0.076	0.000	0.000	0.000	0.000
122	B	127	PRO	0	0.025	0.027	17.701	-0.032	-0.032	0.000	0.000	0.000	0.000
123	B	128	HIS	1	0.754	0.864	19.161	0.251	0.251	0.000	0.000	0.000	0.000
124	B	129	VAL	0	0.014	0.036	15.310	0.028	0.028	0.000	0.000	0.000	0.000
125	B	130	LEU	0	-0.014	0.003	10.817	0.015	0.015	0.000	0.000	0.000	0.000
126	B	131	ASN	0	-0.005	-0.020	8.738	0.150	0.150	0.000	0.000	0.000	0.000
127	B	132	LEU	0	-0.029	-0.011	9.662	-0.145	-0.145	0.000	0.000	0.000	0.000
128	B	133	THR	0	-0.026	-0.036	11.724	0.053	0.053	0.000	0.000	0.000	0.000
129	B	134	LEU	0	-0.045	-0.014	13.592	0.043	0.043	0.000	0.000	0.000	0.000
130	B	135	VAL	0	0.033	0.014	16.602	-0.015	-0.015	0.000	0.000	0.000	0.000
131	B	136	ASP	-1	-0.794	-0.856	19.658	-0.165	-0.165	0.000	0.000	0.000	0.000
132	B	137	LEU	0	0.033	0.027	22.706	-0.003	-0.003	0.000	0.000	0.000	0.000
133	B	138	PRO	0	0.034	0.015	25.697	0.010	0.010	0.000	0.000	0.000	0.000
134	B	139	GLY	0	-0.036	-0.008	29.007	0.003	0.003	0.000	0.000	0.000	0.000
135	B	140	MET	0	-0.012	0.009	28.959	0.006	0.006	0.000	0.000	0.000	0.000
136	B	141	THR	0	-0.007	-0.022	32.785	0.006	0.006	0.000	0.000	0.000	0.000
137	B	142	LYS	1	0.836	0.906	36.500	0.048	0.048	0.000	0.000	0.000	0.000
138	B	143	VAL	0	0.034	0.019	39.992	0.000	0.000	0.000	0.000	0.000	0.000
139	B	144	PRO	0	0.028	0.029	41.417	-0.004	-0.004	0.000	0.000	0.000	0.000
140	B	145	VAL	0	-0.075	-0.050	41.930	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	146	GLY	0	-0.006	-0.018	41.937	-0.004	-0.004	0.000	0.000	0.000	0.000
142	B	147	ASP	-1	-0.891	-0.938	42.703	-0.076	-0.076	0.000	0.000	0.000	0.000
143	B	148	GLN	0	-0.010	0.013	43.118	-0.003	-0.003	0.000	0.000	0.000	0.000
144	B	149	PRO	0	0.000	-0.004	39.798	-0.005	-0.005	0.000	0.000	0.000	0.000
145	B	150	PRO	0	-0.003	0.000	42.264	0.000	0.000	0.000	0.000	0.000	0.000
146	B	151	ASP	-1	-0.827	-0.914	40.947	-0.079	-0.079	0.000	0.000	0.000	0.000
147	B	152	ILE	0	0.013	0.004	36.162	-0.002	-0.002	0.000	0.000	0.000	0.000
148	B	153	GLU	-1	-0.790	-0.875	36.574	-0.060	-0.060	0.000	0.000	0.000	0.000
149	B	154	PHE	0	0.002	-0.002	35.565	-0.002	-0.002	0.000	0.000	0.000	0.000
150	B	155	GLN	0	0.010	-0.003	35.128	-0.011	-0.011	0.000	0.000	0.000	0.000
151	B	156	ILE	0	-0.024	-0.010	31.391	-0.011	-0.011	0.000	0.000	0.000	0.000
152	B	157	ARG	1	0.852	0.897	31.048	0.048	0.048	0.000	0.000	0.000	0.000
153	B	158	ASP	-1	-0.849	-0.930	30.722	-0.092	-0.092	0.000	0.000	0.000	0.000
154	B	159	MET	0	-0.086	-0.025	28.163	-0.014	-0.014	0.000	0.000	0.000	0.000
155	B	160	LEU	0	0.004	-0.016	26.633	-0.015	-0.015	0.000	0.000	0.000	0.000
156	B	161	MET	0	0.027	0.016	25.915	-0.009	-0.009	0.000	0.000	0.000	0.000
157	B	162	GLN	0	-0.020	0.011	26.577	-0.011	-0.011	0.000	0.000	0.000	0.000
158	B	163	PHE	0	-0.031	-0.007	20.975	-0.021	-0.021	0.000	0.000	0.000	0.000
159	B	164	VAL	0	0.015	-0.006	22.287	0.000	0.000	0.000	0.000	0.000	0.000
160	B	165	THR	0	-0.017	-0.033	23.387	0.018	0.018	0.000	0.000	0.000	0.000
161	B	166	LYS	1	0.818	0.942	21.132	0.225	0.225	0.000	0.000	0.000	0.000
162	B	167	GLU	-1	-0.826	-0.912	19.483	-0.009	-0.009	0.000	0.000	0.000	0.000
163	B	168	ASN	0	-0.123	-0.075	14.926	0.071	0.071	0.000	0.000	0.000	0.000
164	B	169	CYS	0	0.014	0.012	15.180	-0.072	-0.072	0.000	0.000	0.000	0.000
165	B	170	LEU	0	-0.012	-0.007	12.922	0.060	0.060	0.000	0.000	0.000	0.000
166	B	171	ILE	0	-0.001	0.002	16.920	-0.041	-0.041	0.000	0.000	0.000	0.000
167	B	172	LEU	0	-0.011	-0.008	17.879	0.031	0.031	0.000	0.000	0.000	0.000
168	B	173	ALA	0	0.047	0.021	20.139	-0.012	-0.012	0.000	0.000	0.000	0.000
169	B	174	VAL	0	-0.030	-0.021	23.128	0.017	0.017	0.000	0.000	0.000	0.000
170	B	175	SER	0	0.005	0.000	25.425	0.000	0.000	0.000	0.000	0.000	0.000
171	B	176	PRO	0	-0.038	0.009	28.894	0.001	0.001	0.000	0.000	0.000	0.000
172	B	177	ALA	0	0.029	-0.003	31.181	0.005	0.005	0.000	0.000	0.000	0.000
173	B	178	ASN	0	-0.027	0.005	32.595	0.002	0.002	0.000	0.000	0.000	0.000
174	B	179	SER	0	-0.046	-0.042	34.106	-0.006	-0.006	0.000	0.000	0.000	0.000
175	B	180	ASP	-1	-0.804	-0.911	36.038	0.009	0.009	0.000	0.000	0.000	0.000
176	B	181	LEU	0	0.001	-0.009	30.457	-0.003	-0.003	0.000	0.000	0.000	0.000
177	B	182	ALA	0	-0.007	0.001	32.262	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	183	ASN	0	-0.004	0.003	34.381	-0.004	-0.004	0.000	0.000	0.000	0.000
179	B	184	SER	0	0.016	-0.002	29.681	-0.011	-0.011	0.000	0.000	0.000	0.000
180	B	185	ASP	-1	-0.854	-0.952	31.581	-0.044	-0.044	0.000	0.000	0.000	0.000
181	B	186	ALA	0	-0.051	-0.013	26.649	-0.004	-0.004	0.000	0.000	0.000	0.000
182	B	187	LEU	0	0.012	0.001	25.958	-0.002	-0.002	0.000	0.000	0.000	0.000
183	B	188	LYS	1	0.786	0.917	28.302	0.035	0.035	0.000	0.000	0.000	0.000
184	B	189	ILE	0	0.032	0.010	27.136	0.002	0.002	0.000	0.000	0.000	0.000
185	B	190	ALA	0	0.006	0.009	24.618	-0.004	-0.004	0.000	0.000	0.000	0.000
186	B	191	LYS	1	0.845	0.915	26.075	-0.046	-0.046	0.000	0.000	0.000	0.000
187	B	192	GLU	-1	-0.864	-0.911	28.380	-0.035	-0.035	0.000	0.000	0.000	0.000
188	B	193	VAL	0	-0.031	-0.015	24.516	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	194	ASP	-1	-0.717	-0.820	22.022	0.061	0.061	0.000	0.000	0.000	0.000
190	B	195	PRO	0	0.051	0.013	24.913	0.013	0.013	0.000	0.000	0.000	0.000
191	B	196	GLN	0	-0.014	0.000	24.233	0.015	0.015	0.000	0.000	0.000	0.000
192	B	197	GLY	0	-0.032	-0.008	23.450	0.015	0.015	0.000	0.000	0.000	0.000
193	B	198	GLN	0	-0.057	-0.054	19.488	0.052	0.052	0.000	0.000	0.000	0.000
194	B	199	ARG	1	0.764	0.868	17.428	0.087	0.087	0.000	0.000	0.000	0.000
195	B	200	THR	0	-0.002	-0.007	18.277	-0.048	-0.048	0.000	0.000	0.000	0.000
196	B	201	ILE	0	-0.032	-0.021	14.832	0.035	0.035	0.000	0.000	0.000	0.000
197	B	202	GLY	0	0.033	0.028	19.462	-0.028	-0.028	0.000	0.000	0.000	0.000
198	B	203	VAL	0	-0.041	-0.033	20.903	0.007	0.007	0.000	0.000	0.000	0.000
199	B	204	ILE	0	0.019	0.012	23.523	-0.005	-0.005	0.000	0.000	0.000	0.000
200	B	205	THR	0	0.014	-0.016	26.412	0.006	0.006	0.000	0.000	0.000	0.000
201	B	206	LYS	1	0.925	0.946	28.450	0.064	0.064	0.000	0.000	0.000	0.000
202	B	207	LEU	0	0.015	0.023	27.674	0.005	0.005	0.000	0.000	0.000	0.000
203	B	208	ASP	-1	-0.829	-0.907	31.858	-0.017	-0.017	0.000	0.000	0.000	0.000
204	B	209	LEU	0	-0.057	-0.023	34.403	-0.002	-0.002	0.000	0.000	0.000	0.000
205	B	210	MET	0	-0.056	-0.016	34.559	-0.001	-0.001	0.000	0.000	0.000	0.000
206	B	211	ASP	-1	-0.860	-0.912	37.708	-0.001	-0.001	0.000	0.000	0.000	0.000
207	B	212	GLU	-1	-0.896	-0.943	40.771	0.006	0.006	0.000	0.000	0.000	0.000
208	B	213	GLY	0	-0.056	-0.024	41.867	0.001	0.001	0.000	0.000	0.000	0.000
209	B	214	THR	0	-0.071	-0.038	39.050	0.003	0.003	0.000	0.000	0.000	0.000
210	B	215	ASP	-1	-0.826	-0.912	34.305	0.048	0.048	0.000	0.000	0.000	0.000
211	B	216	ALA	0	0.074	0.022	31.293	0.000	0.000	0.000	0.000	0.000	0.000
212	B	217	ARG	1	0.874	0.923	30.635	-0.090	-0.090	0.000	0.000	0.000	0.000
213	B	218	ASP	-1	-0.888	-0.941	29.888	0.081	0.081	0.000	0.000	0.000	0.000
214	B	219	VAL	0	-0.020	0.000	27.667	0.007	0.007	0.000	0.000	0.000	0.000
215	B	220	LEU	0	0.007	-0.001	25.504	0.007	0.007	0.000	0.000	0.000	0.000
216	B	221	GLU	-1	-0.813	-0.882	25.121	0.139	0.139	0.000	0.000	0.000	0.000
217	B	222	ASN	0	-0.048	-0.032	23.268	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	223	LYS	1	0.839	0.905	26.272	-0.132	-0.132	0.000	0.000	0.000	0.000
219	B	224	LEU	0	0.028	0.009	29.837	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	225	LEU	0	0.004	0.006	29.024	-0.005	-0.005	0.000	0.000	0.000	0.000
221	B	226	PRO	0	-0.018	0.011	26.521	-0.003	-0.003	0.000	0.000	0.000	0.000
222	B	227	LEU	0	0.020	0.019	21.878	-0.009	-0.009	0.000	0.000	0.000	0.000
223	B	228	ARG	1	0.940	0.975	17.499	-0.349	-0.349	0.000	0.000	0.000	0.000
224	B	229	ARG	1	0.819	0.903	12.368	-0.088	-0.088	0.000	0.000	0.000	0.000
225	B	230	GLY	0	-0.013	0.003	18.095	-0.008	-0.008	0.000	0.000	0.000	0.000
226	B	231	TYR	0	-0.010	-0.024	20.853	-0.036	-0.036	0.000	0.000	0.000	0.000
227	B	232	ILE	0	-0.043	-0.019	17.972	0.018	0.018	0.000	0.000	0.000	0.000
228	B	233	GLY	0	0.032	0.000	21.873	-0.016	-0.016	0.000	0.000	0.000	0.000
229	B	234	VAL	0	-0.037	-0.029	22.698	0.000	0.000	0.000	0.000	0.000	0.000
230	B	235	VAL	0	-0.019	-0.013	25.627	0.002	0.002	0.000	0.000	0.000	0.000
231	B	236	ASN	0	0.046	0.036	28.524	-0.006	-0.006	0.000	0.000	0.000	0.000
232	B	237	ARG	1	0.852	0.913	29.554	0.016	0.016	0.000	0.000	0.000	0.000
233	B	238	SER	0	0.000	-0.015	31.497	-0.003	-0.003	0.000	0.000	0.000	0.000
234	B	239	GLN	0	-0.013	0.006	31.967	0.007	0.007	0.000	0.000	0.000	0.000
235	B	240	LYS	1	0.839	0.905	33.123	0.081	0.081	0.000	0.000	0.000	0.000
236	B	241	ASP	-1	-0.801	-0.894	34.203	-0.087	-0.087	0.000	0.000	0.000	0.000
237	B	242	ILE	0	-0.012	-0.006	36.130	0.003	0.003	0.000	0.000	0.000	0.000
238	B	243	ASP	-1	-0.837	-0.904	37.534	-0.097	-0.097	0.000	0.000	0.000	0.000
239	B	244	GLY	0	-0.010	0.005	38.542	-0.002	-0.002	0.000	0.000	0.000	0.000
240	B	245	LYS	1	0.810	0.890	33.569	0.099	0.099	0.000	0.000	0.000	0.000
241	B	246	LYS	1	0.775	0.881	27.083	0.153	0.153	0.000	0.000	0.000	0.000
242	B	247	ASP	-1	-0.738	-0.844	29.857	-0.093	-0.093	0.000	0.000	0.000	0.000
243	B	248	ILE	0	-0.032	-0.008	23.960	0.006	0.006	0.000	0.000	0.000	0.000
244	B	249	THR	0	-0.029	-0.027	26.609	0.007	0.007	0.000	0.000	0.000	0.000
245	B	250	ALA	0	0.010	-0.009	27.643	0.013	0.013	0.000	0.000	0.000	0.000
246	B	251	ALA	0	-0.019	0.002	28.324	0.009	0.009	0.000	0.000	0.000	0.000
247	B	252	LEU	0	0.039	0.008	22.313	0.010	0.010	0.000	0.000	0.000	0.000
248	B	253	ALA	0	-0.019	0.004	26.296	0.016	0.016	0.000	0.000	0.000	0.000
249	B	254	ALA	0	0.010	-0.002	28.527	0.013	0.013	0.000	0.000	0.000	0.000
250	B	255	GLU	-1	-0.743	-0.851	24.477	-0.044	-0.044	0.000	0.000	0.000	0.000
251	B	256	ARG	1	0.827	0.892	24.245	-0.072	-0.072	0.000	0.000	0.000	0.000
252	B	257	LYS	1	0.949	0.967	27.275	-0.008	-0.008	0.000	0.000	0.000	0.000
253	B	258	PHE	0	0.021	0.025	29.991	0.007	0.007	0.000	0.000	0.000	0.000
254	B	259	PHE	0	0.028	0.009	26.085	0.008	0.008	0.000	0.000	0.000	0.000
255	B	260	LEU	0	-0.029	-0.014	27.796	0.011	0.011	0.000	0.000	0.000	0.000
256	B	261	SER	0	-0.066	-0.044	30.541	0.006	0.006	0.000	0.000	0.000	0.000
257	B	262	HIS	0	0.047	0.042	32.685	0.004	0.004	0.000	0.000	0.000	0.000
258	B	263	PRO	0	0.013	0.001	33.284	0.008	0.008	0.000	0.000	0.000	0.000
259	B	264	SER	0	-0.040	-0.039	33.979	0.009	0.009	0.000	0.000	0.000	0.000
260	B	265	TYR	0	-0.001	-0.014	29.107	0.006	0.006	0.000	0.000	0.000	0.000
261	B	266	ARG	1	0.931	0.979	28.673	-0.069	-0.069	0.000	0.000	0.000	0.000
262	B	267	HIS	0	-0.052	-0.030	28.621	0.004	0.004	0.000	0.000	0.000	0.000
263	B	268	LEU	0	-0.006	-0.013	25.208	0.023	0.023	0.000	0.000	0.000	0.000
264	B	269	ALA	0	0.026	0.020	24.166	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	270	ASP	-1	-0.890	-0.923	21.494	0.126	0.126	0.000	0.000	0.000	0.000
266	B	271	ARG	1	0.825	0.894	19.383	-0.169	-0.169	0.000	0.000	0.000	0.000
267	B	272	MET	0	0.019	0.038	20.782	-0.016	-0.016	0.000	0.000	0.000	0.000
268	B	273	GLY	0	0.006	0.014	22.045	0.003	0.003	0.000	0.000	0.000	0.000
269	B	274	THR	0	-0.034	-0.050	20.381	-0.003	-0.003	0.000	0.000	0.000	0.000
270	B	275	PRO	0	0.000	-0.005	18.111	-0.026	-0.026	0.000	0.000	0.000	0.000
271	B	276	TYR	0	0.017	0.025	16.361	0.009	0.009	0.000	0.000	0.000	0.000
272	B	277	LEU	0	0.019	0.013	15.857	0.008	0.008	0.000	0.000	0.000	0.000
273	B	278	GLN	0	0.038	0.014	14.563	-0.078	-0.078	0.000	0.000	0.000	0.000
274	B	279	LYS	1	0.943	0.979	11.640	-0.340	-0.340	0.000	0.000	0.000	0.000
275	B	280	VAL	0	-0.039	-0.017	11.044	0.003	0.003	0.000	0.000	0.000	0.000
276	B	281	LEU	0	0.016	0.013	11.947	0.022	0.022	0.000	0.000	0.000	0.000
277	B	282	ASN	0	0.016	-0.002	7.082	0.182	0.182	0.000	0.000	0.000	0.000
278	B	283	GLN	0	0.010	0.015	7.156	-0.419	-0.419	0.000	0.000	0.000	0.000
279	B	284	GLN	0	-0.007	-0.011	7.678	0.232	0.232	0.000	0.000	0.000	0.000
280	B	285	LEU	0	0.018	0.024	8.543	0.106	0.106	0.000	0.000	0.000	0.000
281	B	286	THR	0	-0.014	-0.024	2.512	-1.089	-0.671	0.989	-0.488	-0.919	-0.001
282	B	287	ASN	0	-0.022	-0.015	4.491	1.089	1.233	-0.001	-0.016	-0.127	0.000
283	B	288	HIS	0	0.003	0.011	6.364	0.161	0.161	0.000	0.000	0.000	0.000
284	B	289	ILE	0	0.025	0.021	6.195	0.014	0.014	0.000	0.000	0.000	0.000
285	B	290	ARG	1	0.837	0.902	2.033	-17.903	-19.407	7.804	-3.430	-2.871	0.022
286	B	291	ASP	-1	-0.917	-0.959	6.422	1.095	1.095	0.000	0.000	0.000	0.000
287	B	292	THR	0	-0.018	-0.022	9.894	-0.145	-0.145	0.000	0.000	0.000	0.000
288	B	293	LEU	0	-0.009	-0.006	6.319	-0.057	-0.057	0.000	0.000	0.000	0.000
289	B	294	PRO	0	-0.019	-0.011	8.728	-0.082	-0.082	0.000	0.000	0.000	0.000
290	B	295	GLY	0	-0.007	0.005	11.300	0.015	0.015	0.000	0.000	0.000	0.000
291	B	296	LEU	0	0.017	0.020	12.151	0.004	0.004	0.000	0.000	0.000	0.000
292	B	297	ARG	1	0.935	0.959	14.182	0.450	0.450	0.000	0.000	0.000	0.000
293	B	298	ASN	0	0.029	-0.009	15.900	-0.022	-0.022	0.000	0.000	0.000	0.000
294	B	299	LYS	1	0.904	0.975	17.287	0.097	0.097	0.000	0.000	0.000	0.000
295	B	300	LEU	0	0.098	0.052	15.984	0.006	0.006	0.000	0.000	0.000	0.000
296	B	301	GLN	0	-0.024	-0.016	19.541	-0.013	-0.013	0.000	0.000	0.000	0.000
297	B	302	SER	0	-0.097	-0.048	22.110	0.022	0.022	0.000	0.000	0.000	0.000
298	B	303	GLN	0	0.035	0.024	20.744	-0.008	-0.008	0.000	0.000	0.000	0.000
299	B	304	LEU	0	-0.017	0.004	21.606	0.008	0.008	0.000	0.000	0.000	0.000

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