FMO DATABASE

FMODB ID: YV1Z2

Calculation Name: 4OB9-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OB9

Chain ID: B

ChEMBL ID:

UniProt ID: D0C7F3

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	313
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4143457.462349
FMO2-HF: Nuclear repulsion	4026304.217462
FMO2-HF: Total energy	-117153.244887
FMO2-MP2: Total energy	-117493.516398

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.
-1.817	1.321	-0.031	-1.763	-1.344	0.003

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 : 0.010 / q_NPA : -0.004

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	GLY	0	0.045	0.042	3.815	-1.171	1.967	-0.031	-1.763	-1.344	0.003
4	B	4	ASN	0	-0.105	-0.073	6.968	0.114	0.114	0.000	0.000	0.000	0.000
5	B	5	SER	0	0.010	0.003	8.887	0.200	0.200	0.000	0.000	0.000	0.000
6	B	6	ILE	0	-0.001	-0.003	12.213	-0.016	-0.016	0.000	0.000	0.000	0.000
7	B	7	GLY	0	0.063	0.045	15.314	0.012	0.012	0.000	0.000	0.000	0.000
8	B	8	GLN	0	-0.050	-0.020	18.304	-0.001	-0.001	0.000	0.000	0.000	0.000
9	B	9	LEU	0	-0.038	-0.038	20.795	0.005	0.005	0.000	0.000	0.000	0.000
10	B	10	PHE	0	-0.040	0.001	22.075	-0.006	-0.006	0.000	0.000	0.000	0.000
11	B	11	ARG	1	0.893	0.957	14.105	0.336	0.336	0.000	0.000	0.000	0.000
12	B	12	VAL	0	0.032	0.033	15.327	0.009	0.009	0.000	0.000	0.000	0.000
13	B	13	THR	0	-0.010	-0.016	11.637	-0.074	-0.074	0.000	0.000	0.000	0.000
14	B	14	THR	0	-0.020	0.003	10.636	0.000	0.000	0.000	0.000	0.000	0.000
15	B	15	CYS	0	-0.013	0.009	8.325	-0.152	-0.152	0.000	0.000	0.000	0.000
16	B	16	GLY	0	0.092	0.044	8.340	0.235	0.235	0.000	0.000	0.000	0.000
17	B	17	GLU	-1	-0.947	-0.955	6.791	-1.267	-1.267	0.000	0.000	0.000	0.000
18	B	18	SER	0	-0.020	-0.031	9.700	0.125	0.125	0.000	0.000	0.000	0.000
19	B	19	HIS	0	0.032	0.008	8.919	0.044	0.044	0.000	0.000	0.000	0.000
20	B	20	GLY	0	0.018	0.023	11.953	0.068	0.068	0.000	0.000	0.000	0.000
21	B	21	VAL	0	-0.001	-0.001	12.765	0.025	0.025	0.000	0.000	0.000	0.000
22	B	22	GLY	0	0.018	-0.008	14.094	0.054	0.054	0.000	0.000	0.000	0.000
23	B	23	LEU	0	-0.087	-0.034	12.440	-0.093	-0.093	0.000	0.000	0.000	0.000
24	B	24	MET	0	0.028	0.005	12.899	0.107	0.107	0.000	0.000	0.000	0.000
25	B	25	ALA	0	0.003	-0.011	13.304	-0.136	-0.136	0.000	0.000	0.000	0.000
26	B	26	ILE	0	-0.022	0.004	15.527	0.059	0.059	0.000	0.000	0.000	0.000
27	B	27	VAL	0	0.001	-0.010	17.145	-0.046	-0.046	0.000	0.000	0.000	0.000
28	B	28	ASP	-1	-0.865	-0.941	19.343	-0.291	-0.291	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.031	-0.005	21.774	-0.005	-0.005	0.000	0.000	0.000	0.000
30	B	30	VAL	0	-0.018	-0.002	24.781	0.012	0.012	0.000	0.000	0.000	0.000
31	B	31	PRO	0	-0.031	-0.011	27.149	0.006	0.006	0.000	0.000	0.000	0.000
32	B	32	PRO	0	0.032	0.023	30.648	-0.007	-0.007	0.000	0.000	0.000	0.000
33	B	33	GLY	0	-0.026	-0.022	32.737	0.005	0.005	0.000	0.000	0.000	0.000
34	B	34	LEU	0	-0.020	0.000	29.553	0.005	0.005	0.000	0.000	0.000	0.000
35	B	35	ALA	0	0.034	0.012	32.537	-0.005	-0.005	0.000	0.000	0.000	0.000
36	B	36	LEU	0	-0.052	-0.035	26.555	-0.008	-0.008	0.000	0.000	0.000	0.000
37	B	37	THR	0	0.044	0.033	30.275	0.001	0.001	0.000	0.000	0.000	0.000
38	B	38	GLU	-1	-0.778	-0.907	26.358	-0.219	-0.219	0.000	0.000	0.000	0.000
39	B	39	GLU	-1	-0.969	-0.978	27.615	-0.169	-0.169	0.000	0.000	0.000	0.000
40	B	40	ASP	-1	-0.879	-0.948	29.242	-0.182	-0.182	0.000	0.000	0.000	0.000
41	B	41	LEU	0	-0.011	-0.007	23.115	-0.012	-0.012	0.000	0.000	0.000	0.000
42	B	42	GLN	0	0.014	0.041	25.046	-0.026	-0.026	0.000	0.000	0.000	0.000
43	B	43	LYS	1	0.949	0.997	26.482	0.174	0.174	0.000	0.000	0.000	0.000
44	B	44	ASP	-1	-0.852	-0.939	25.087	-0.244	-0.244	0.000	0.000	0.000	0.000
45	B	45	LEU	0	-0.098	-0.028	20.439	-0.020	-0.020	0.000	0.000	0.000	0.000
46	B	46	ASP	-1	-0.857	-0.948	23.905	-0.252	-0.252	0.000	0.000	0.000	0.000
47	B	47	ARG	1	0.872	0.914	26.483	0.230	0.230	0.000	0.000	0.000	0.000
48	B	48	ARG	1	0.814	0.896	18.320	0.405	0.405	0.000	0.000	0.000	0.000
49	B	49	LYS	1	0.856	0.935	23.899	0.230	0.230	0.000	0.000	0.000	0.000
50	B	50	PRO	0	0.045	0.042	26.089	0.007	0.007	0.000	0.000	0.000	0.000
51	B	51	GLY	0	0.001	-0.109	29.552	0.013	0.013	0.000	0.000	0.000	0.000
52	B	52	THR	0	0.097	0.044	30.392	-0.007	-0.007	0.000	0.000	0.000	0.000
53	B	53	SER	0	-0.011	-0.011	31.385	-0.004	-0.004	0.000	0.000	0.000	0.000
54	B	54	LYS	1	0.977	0.978	32.546	0.120	0.120	0.000	0.000	0.000	0.000
55	B	55	PHE	0	-0.017	0.116	27.172	0.002	0.002	0.000	0.000	0.000	0.000
56	B	56	ALA	0	-0.079	-0.032	27.994	0.001	0.001	0.000	0.000	0.000	0.000
57	B	57	THR	0	-0.005	0.001	30.085	0.001	0.001	0.000	0.000	0.000	0.000
58	B	58	GLN	0	0.105	0.040	31.844	0.002	0.002	0.000	0.000	0.000	0.000
59	B	59	ARG	1	0.804	0.878	26.032	0.152	0.152	0.000	0.000	0.000	0.000
60	B	60	LYS	1	0.918	0.979	27.347	0.160	0.160	0.000	0.000	0.000	0.000
61	B	61	GLU	-1	-0.792	-0.888	28.913	-0.162	-0.162	0.000	0.000	0.000	0.000
62	B	62	PRO	0	-0.117	-0.056	24.903	-0.005	-0.005	0.000	0.000	0.000	0.000
63	B	63	ASP	-1	-0.803	-0.917	20.826	-0.289	-0.289	0.000	0.000	0.000	0.000
64	B	64	GLN	0	-0.018	-0.054	23.049	-0.016	-0.016	0.000	0.000	0.000	0.000
65	B	65	VAL	0	-0.074	-0.038	20.839	-0.014	-0.014	0.000	0.000	0.000	0.000
66	B	66	GLU	-1	-0.927	-0.970	22.104	-0.211	-0.211	0.000	0.000	0.000	0.000
67	B	67	ILE	0	-0.030	-0.030	22.517	-0.032	-0.032	0.000	0.000	0.000	0.000
68	B	68	ILE	0	-0.015	-0.005	21.233	0.016	0.016	0.000	0.000	0.000	0.000
69	B	69	SER	0	-0.026	-0.023	23.669	0.012	0.012	0.000	0.000	0.000	0.000
70	B	70	GLY	0	0.046	0.018	25.183	-0.014	-0.014	0.000	0.000	0.000	0.000
71	B	71	VAL	0	-0.023	-0.003	26.999	0.007	0.007	0.000	0.000	0.000	0.000
72	B	72	PHE	0	0.016	0.011	29.898	0.003	0.003	0.000	0.000	0.000	0.000
73	B	73	GLU	-1	-0.927	-0.961	33.235	-0.104	-0.104	0.000	0.000	0.000	0.000
74	B	74	GLY	0	0.009	0.010	33.912	0.004	0.004	0.000	0.000	0.000	0.000
75	B	75	LYS	1	0.926	0.945	33.660	0.113	0.113	0.000	0.000	0.000	0.000
76	B	76	THR	0	-0.025	-0.004	28.856	0.002	0.002	0.000	0.000	0.000	0.000
77	B	77	THR	0	0.003	-0.021	29.775	0.013	0.013	0.000	0.000	0.000	0.000
78	B	78	GLY	0	-0.030	-0.011	29.150	0.009	0.009	0.000	0.000	0.000	0.000
79	B	79	THR	0	-0.044	-0.007	26.522	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	80	PRO	0	0.024	-0.002	21.242	-0.003	-0.003	0.000	0.000	0.000	0.000
81	B	81	ILE	0	0.015	0.018	22.313	0.010	0.010	0.000	0.000	0.000	0.000
82	B	82	GLY	0	0.012	0.026	19.765	-0.037	-0.037	0.000	0.000	0.000	0.000
83	B	83	LEU	0	-0.039	-0.021	18.604	0.026	0.026	0.000	0.000	0.000	0.000
84	B	84	LEU	0	-0.004	0.004	17.496	-0.051	-0.051	0.000	0.000	0.000	0.000
85	B	85	ILE	0	0.010	0.013	17.440	0.025	0.025	0.000	0.000	0.000	0.000
86	B	86	ARG	1	0.980	0.994	17.408	0.223	0.223	0.000	0.000	0.000	0.000
87	B	87	ASN	0	-0.024	-0.029	14.560	0.016	0.016	0.000	0.000	0.000	0.000
88	B	88	THR	0	-0.034	-0.001	18.938	0.034	0.034	0.000	0.000	0.000	0.000
89	B	89	ASP	-1	-0.932	-0.973	17.809	-0.271	-0.271	0.000	0.000	0.000	0.000
90	B	90	GLN	0	-0.077	-0.038	20.863	0.007	0.007	0.000	0.000	0.000	0.000
91	B	91	LYS	1	0.992	1.004	23.352	0.141	0.141	0.000	0.000	0.000	0.000
92	B	122	GLY	0	0.028	0.000	20.028	0.005	0.005	0.000	0.000	0.000	0.000
93	B	123	GLY	0	0.000	0.012	18.280	-0.012	-0.012	0.000	0.000	0.000	0.000
94	B	124	GLY	0	-0.028	-0.016	16.719	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	125	ARG	1	1.016	0.989	12.750	0.149	0.149	0.000	0.000	0.000	0.000
96	B	126	SER	0	-0.021	-0.001	15.755	0.013	0.013	0.000	0.000	0.000	0.000
97	B	127	SER	0	0.036	0.020	12.873	0.021	0.021	0.000	0.000	0.000	0.000
98	B	128	ALA	0	-0.004	0.001	15.060	-0.022	-0.022	0.000	0.000	0.000	0.000
99	B	129	ARG	1	0.835	0.922	14.522	0.393	0.393	0.000	0.000	0.000	0.000
100	B	130	GLU	-1	-0.880	-0.936	9.902	-1.032	-1.032	0.000	0.000	0.000	0.000
101	B	131	THR	0	0.019	0.006	12.471	-0.095	-0.095	0.000	0.000	0.000	0.000
102	B	132	ALA	0	-0.010	-0.007	15.302	0.040	0.040	0.000	0.000	0.000	0.000
103	B	133	MET	0	0.071	0.041	14.169	0.058	0.058	0.000	0.000	0.000	0.000
104	B	134	ARG	1	0.904	0.954	12.193	0.963	0.963	0.000	0.000	0.000	0.000
105	B	135	VAL	0	-0.005	-0.014	17.113	0.050	0.050	0.000	0.000	0.000	0.000
106	B	136	ALA	0	0.014	0.020	19.662	0.038	0.038	0.000	0.000	0.000	0.000
107	B	137	ALA	0	0.073	0.029	18.948	0.034	0.034	0.000	0.000	0.000	0.000
108	B	138	GLY	0	-0.002	-0.007	20.860	0.031	0.031	0.000	0.000	0.000	0.000
109	B	139	ALA	0	-0.004	0.012	22.732	0.032	0.032	0.000	0.000	0.000	0.000
110	B	140	ILE	0	-0.019	-0.004	22.727	0.025	0.025	0.000	0.000	0.000	0.000
111	B	141	ALA	0	0.024	0.007	24.586	0.021	0.021	0.000	0.000	0.000	0.000
112	B	142	LYS	1	0.888	0.948	26.313	0.262	0.262	0.000	0.000	0.000	0.000
113	B	143	LYS	1	0.865	0.942	28.594	0.188	0.188	0.000	0.000	0.000	0.000
114	B	144	TYR	0	0.029	0.008	29.436	0.016	0.016	0.000	0.000	0.000	0.000
115	B	145	LEU	0	0.014	-0.009	28.422	0.014	0.014	0.000	0.000	0.000	0.000
116	B	146	ALA	0	-0.032	0.005	31.957	0.011	0.011	0.000	0.000	0.000	0.000
117	B	147	GLU	-1	-0.942	-0.985	34.383	-0.133	-0.133	0.000	0.000	0.000	0.000
118	B	148	LYS	1	0.870	0.957	34.619	0.124	0.124	0.000	0.000	0.000	0.000
119	B	149	PHE	0	-0.023	-0.033	33.503	0.006	0.006	0.000	0.000	0.000	0.000
120	B	150	GLY	0	0.043	0.052	36.817	0.005	0.005	0.000	0.000	0.000	0.000
121	B	151	VAL	0	-0.054	-0.034	31.590	0.001	0.001	0.000	0.000	0.000	0.000
122	B	152	LEU	0	-0.028	-0.013	33.389	-0.006	-0.006	0.000	0.000	0.000	0.000
123	B	153	ILE	0	-0.021	-0.017	27.457	0.002	0.002	0.000	0.000	0.000	0.000
124	B	154	ARG	1	0.836	0.907	30.288	0.126	0.126	0.000	0.000	0.000	0.000
125	B	155	GLY	0	0.003	0.002	28.394	0.003	0.003	0.000	0.000	0.000	0.000
126	B	156	HIS	0	-0.063	-0.042	29.478	0.001	0.001	0.000	0.000	0.000	0.000
127	B	157	VAL	0	-0.031	-0.007	27.841	-0.006	-0.006	0.000	0.000	0.000	0.000
128	B	158	THR	0	-0.010	0.003	30.251	0.011	0.011	0.000	0.000	0.000	0.000
129	B	159	GLN	0	-0.006	-0.016	30.894	0.009	0.009	0.000	0.000	0.000	0.000
130	B	160	ILE	0	0.026	0.005	29.110	-0.017	-0.017	0.000	0.000	0.000	0.000
131	B	161	GLY	0	-0.031	-0.013	29.553	0.010	0.010	0.000	0.000	0.000	0.000
132	B	162	ASN	0	-0.021	-0.025	31.235	-0.003	-0.003	0.000	0.000	0.000	0.000
133	B	163	GLU	-1	-0.868	-0.920	34.362	-0.071	-0.071	0.000	0.000	0.000	0.000
134	B	164	VAL	0	-0.010	-0.016	34.509	-0.008	-0.008	0.000	0.000	0.000	0.000
135	B	165	ALA	0	-0.005	-0.015	35.701	0.004	0.004	0.000	0.000	0.000	0.000
136	B	166	GLU	-1	-0.971	-0.982	37.384	-0.072	-0.072	0.000	0.000	0.000	0.000
137	B	167	LYS	1	0.946	0.962	39.596	0.074	0.074	0.000	0.000	0.000	0.000
138	B	168	LEU	0	-0.039	-0.009	35.872	-0.004	-0.004	0.000	0.000	0.000	0.000
139	B	169	ASP	-1	-0.853	-0.924	39.270	-0.090	-0.090	0.000	0.000	0.000	0.000
140	B	170	TRP	0	0.024	-0.017	32.858	-0.007	-0.007	0.000	0.000	0.000	0.000
141	B	171	ASN	0	-0.059	-0.033	37.663	-0.009	-0.009	0.000	0.000	0.000	0.000
142	B	172	GLU	-1	-0.794	-0.885	38.351	-0.104	-0.104	0.000	0.000	0.000	0.000
143	B	173	VAL	0	-0.044	0.003	33.030	-0.004	-0.004	0.000	0.000	0.000	0.000
144	B	174	PRO	0	-0.073	-0.053	34.109	-0.008	-0.008	0.000	0.000	0.000	0.000
145	B	175	ASN	0	-0.024	-0.001	35.210	-0.004	-0.004	0.000	0.000	0.000	0.000
146	B	176	ASN	0	0.005	-0.005	34.506	-0.003	-0.003	0.000	0.000	0.000	0.000
147	B	177	PRO	0	-0.050	-0.028	31.531	-0.009	-0.009	0.000	0.000	0.000	0.000
148	B	178	PHE	0	-0.043	-0.037	30.386	-0.011	-0.011	0.000	0.000	0.000	0.000
149	B	179	PHE	0	-0.041	-0.011	26.975	-0.011	-0.011	0.000	0.000	0.000	0.000
150	B	180	CYS	0	0.016	0.023	31.625	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	181	GLY	0	0.053	0.023	34.461	0.003	0.003	0.000	0.000	0.000	0.000
152	B	182	ASP	-1	-0.831	-0.939	37.116	-0.080	-0.080	0.000	0.000	0.000	0.000
153	B	183	VAL	0	0.045	0.021	39.554	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	184	ASP	-1	-0.879	-0.939	41.496	-0.070	-0.070	0.000	0.000	0.000	0.000
155	B	185	ALA	0	-0.038	-0.038	38.313	0.003	0.003	0.000	0.000	0.000	0.000
156	B	186	VAL	0	-0.015	0.018	37.040	-0.002	-0.002	0.000	0.000	0.000	0.000
157	B	187	PRO	0	0.026	0.006	37.682	-0.002	-0.002	0.000	0.000	0.000	0.000
158	B	188	ARG	1	0.955	0.991	39.236	0.077	0.077	0.000	0.000	0.000	0.000
159	B	189	PHE	0	-0.023	-0.013	33.153	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	190	GLU	-1	-0.995	-1.010	34.816	-0.091	-0.091	0.000	0.000	0.000	0.000
161	B	191	ALA	0	0.008	-0.001	36.321	0.000	0.000	0.000	0.000	0.000	0.000
162	B	192	LEU	0	0.021	0.022	32.715	0.002	0.002	0.000	0.000	0.000	0.000
163	B	193	VAL	0	-0.020	-0.023	30.569	-0.003	-0.003	0.000	0.000	0.000	0.000
164	B	194	THR	0	-0.050	-0.026	33.049	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	195	SER	0	0.040	-0.001	35.709	0.004	0.004	0.000	0.000	0.000	0.000
166	B	196	LEU	0	-0.028	-0.004	30.061	0.002	0.002	0.000	0.000	0.000	0.000
167	B	197	ARG	1	0.905	0.963	31.105	0.092	0.092	0.000	0.000	0.000	0.000
168	B	198	GLU	-1	-1.024	-1.000	32.169	-0.057	-0.057	0.000	0.000	0.000	0.000
169	B	199	GLN	0	-0.037	-0.032	33.498	0.002	0.002	0.000	0.000	0.000	0.000
170	B	200	GLY	0	-0.042	0.004	29.643	0.004	0.004	0.000	0.000	0.000	0.000
171	B	201	THR	0	-0.026	-0.014	27.933	0.002	0.002	0.000	0.000	0.000	0.000
172	B	202	SER	0	-0.016	-0.017	24.124	-0.004	-0.004	0.000	0.000	0.000	0.000
173	B	203	CYS	0	-0.006	0.009	26.971	0.009	0.009	0.000	0.000	0.000	0.000
174	B	204	GLY	0	-0.019	-0.009	25.031	-0.016	-0.016	0.000	0.000	0.000	0.000
175	B	205	ALA	0	0.022	-0.002	25.197	0.007	0.007	0.000	0.000	0.000	0.000
176	B	206	LYS	1	0.958	0.996	25.826	0.116	0.116	0.000	0.000	0.000	0.000
177	B	207	LEU	0	-0.019	-0.001	23.852	0.005	0.005	0.000	0.000	0.000	0.000
178	B	208	GLU	-1	-0.833	-0.906	27.539	-0.127	-0.127	0.000	0.000	0.000	0.000
179	B	209	ILE	0	-0.018	-0.040	24.972	-0.008	-0.008	0.000	0.000	0.000	0.000
180	B	210	LEU	0	-0.007	-0.006	28.863	0.007	0.007	0.000	0.000	0.000	0.000
181	B	211	ALA	0	0.024	0.015	30.008	-0.011	-0.011	0.000	0.000	0.000	0.000
182	B	212	GLU	-1	-0.881	-0.932	31.980	-0.111	-0.111	0.000	0.000	0.000	0.000
183	B	213	LYS	1	0.988	0.980	35.314	0.102	0.102	0.000	0.000	0.000	0.000
184	B	214	VAL	0	-0.022	0.013	32.274	-0.002	-0.002	0.000	0.000	0.000	0.000
185	B	215	PRO	0	0.000	0.009	34.353	0.007	0.007	0.000	0.000	0.000	0.000
186	B	216	VAL	0	0.001	0.010	35.220	-0.005	-0.005	0.000	0.000	0.000	0.000
187	B	217	GLY	0	0.002	-0.004	35.328	0.001	0.001	0.000	0.000	0.000	0.000
188	B	218	TRP	0	-0.029	0.002	30.133	-0.007	-0.007	0.000	0.000	0.000	0.000
189	B	219	GLY	0	0.066	0.024	28.160	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	220	GLU	-1	-0.921	-0.968	26.374	-0.116	-0.116	0.000	0.000	0.000	0.000
191	B	221	PRO	0	-0.017	0.010	27.020	0.001	0.001	0.000	0.000	0.000	0.000
192	B	222	VAL	0	-0.059	-0.041	27.002	0.002	0.002	0.000	0.000	0.000	0.000
193	B	223	PHE	0	-0.035	-0.053	22.606	0.004	0.004	0.000	0.000	0.000	0.000
194	B	224	ASP	-1	-0.827	-0.876	21.627	-0.167	-0.167	0.000	0.000	0.000	0.000
195	B	225	ARG	1	0.884	0.982	24.198	0.082	0.082	0.000	0.000	0.000	0.000
196	B	226	LEU	0	0.072	0.023	25.220	-0.014	-0.014	0.000	0.000	0.000	0.000
197	B	227	ASP	-1	-0.829	-0.946	25.608	-0.145	-0.145	0.000	0.000	0.000	0.000
198	B	228	ALA	0	-0.028	-0.004	22.700	-0.015	-0.015	0.000	0.000	0.000	0.000
199	B	229	ASP	-1	-0.751	-0.869	20.694	-0.250	-0.250	0.000	0.000	0.000	0.000
200	B	230	ILE	0	-0.045	-0.006	20.741	-0.045	-0.045	0.000	0.000	0.000	0.000
201	B	231	ALA	0	-0.007	-0.012	21.317	-0.031	-0.031	0.000	0.000	0.000	0.000
202	B	232	HIS	0	-0.006	0.002	13.874	-0.022	-0.022	0.000	0.000	0.000	0.000
203	B	233	ALA	0	0.037	0.011	16.784	-0.069	-0.069	0.000	0.000	0.000	0.000
204	B	234	MET	0	-0.054	-0.026	17.369	-0.068	-0.068	0.000	0.000	0.000	0.000
205	B	235	MET	0	-0.047	-0.020	15.918	-0.025	-0.025	0.000	0.000	0.000	0.000
206	B	236	SER	0	-0.020	0.003	13.034	-0.086	-0.086	0.000	0.000	0.000	0.000
207	B	237	ILE	0	-0.037	-0.023	13.233	-0.109	-0.109	0.000	0.000	0.000	0.000
208	B	238	ASN	0	0.010	-0.010	11.830	-0.038	-0.038	0.000	0.000	0.000	0.000
209	B	239	ALA	0	-0.045	-0.018	14.561	0.027	0.027	0.000	0.000	0.000	0.000
210	B	240	VAL	0	-0.001	0.020	17.419	0.054	0.054	0.000	0.000	0.000	0.000
211	B	241	LYS	1	0.886	0.929	17.023	0.216	0.216	0.000	0.000	0.000	0.000
212	B	242	GLY	0	0.045	0.030	20.629	0.024	0.024	0.000	0.000	0.000	0.000
213	B	243	VAL	0	-0.013	-0.012	21.095	-0.022	-0.022	0.000	0.000	0.000	0.000
214	B	244	GLU	-1	-0.878	-0.910	24.008	-0.103	-0.103	0.000	0.000	0.000	0.000
215	B	245	ILE	0	0.050	0.004	26.409	-0.015	-0.015	0.000	0.000	0.000	0.000
216	B	246	GLY	0	0.018	0.020	29.958	0.010	0.010	0.000	0.000	0.000	0.000
217	B	247	ASP	-1	-0.851	-0.903	33.236	-0.084	-0.084	0.000	0.000	0.000	0.000
218	B	248	GLY	0	-0.040	-0.022	31.353	0.000	0.000	0.000	0.000	0.000	0.000
219	B	249	PHE	0	0.019	-0.032	26.715	0.010	0.010	0.000	0.000	0.000	0.000
220	B	250	ALA	0	-0.028	0.003	32.068	0.009	0.009	0.000	0.000	0.000	0.000
221	B	251	VAL	0	0.015	0.007	34.493	0.007	0.007	0.000	0.000	0.000	0.000
222	B	252	ALA	0	-0.063	-0.027	34.081	0.006	0.006	0.000	0.000	0.000	0.000
223	B	253	GLY	0	-0.050	-0.029	36.040	0.006	0.006	0.000	0.000	0.000	0.000
224	B	254	GLN	0	-0.073	-0.016	38.948	0.004	0.004	0.000	0.000	0.000	0.000
225	B	255	PHE	0	-0.010	-0.022	41.136	0.004	0.004	0.000	0.000	0.000	0.000
226	B	256	GLY	0	-0.017	-0.001	43.957	-0.002	-0.002	0.000	0.000	0.000	0.000
227	B	257	HIS	0	-0.074	-0.039	44.783	0.002	0.002	0.000	0.000	0.000	0.000
228	B	258	GLU	-1	-0.838	-0.958	43.380	-0.060	-0.060	0.000	0.000	0.000	0.000
229	B	259	THR	0	-0.032	-0.001	46.627	-0.001	-0.001	0.000	0.000	0.000	0.000
230	B	260	ARG	1	0.898	0.942	48.772	0.028	0.028	0.000	0.000	0.000	0.000
231	B	261	ASP	-1	-0.957	-0.972	52.232	-0.030	-0.030	0.000	0.000	0.000	0.000
232	B	262	GLU	-1	-0.804	-0.882	51.840	-0.043	-0.043	0.000	0.000	0.000	0.000
233	B	263	LEU	0	-0.025	-0.021	55.406	0.002	0.002	0.000	0.000	0.000	0.000
234	B	264	THR	0	-0.039	-0.038	57.330	-0.001	-0.001	0.000	0.000	0.000	0.000
235	B	265	SER	0	-0.047	-0.029	56.793	0.000	0.000	0.000	0.000	0.000	0.000
236	B	266	HIS	0	-0.045	-0.013	50.075	-0.003	-0.003	0.000	0.000	0.000	0.000
237	B	267	GLY	0	0.059	0.023	50.270	0.000	0.000	0.000	0.000	0.000	0.000
238	B	268	PHE	0	0.007	0.026	45.909	-0.001	-0.001	0.000	0.000	0.000	0.000
239	B	269	LEU	0	-0.048	-0.022	43.733	-0.002	-0.002	0.000	0.000	0.000	0.000
240	B	270	ALA	0	0.049	0.028	42.768	-0.002	-0.002	0.000	0.000	0.000	0.000
241	B	271	ASN	0	-0.081	-0.054	36.690	-0.002	-0.002	0.000	0.000	0.000	0.000
242	B	272	HIS	0	0.030	0.000	37.815	-0.003	-0.003	0.000	0.000	0.000	0.000
243	B	273	ALA	0	0.001	-0.001	35.601	-0.003	-0.003	0.000	0.000	0.000	0.000
244	B	274	GLY	0	0.014	0.000	33.701	-0.007	-0.007	0.000	0.000	0.000	0.000
245	B	275	GLY	0	0.030	0.032	33.253	-0.011	-0.011	0.000	0.000	0.000	0.000
246	B	276	ILE	0	-0.059	0.000	29.176	-0.002	-0.002	0.000	0.000	0.000	0.000
247	B	277	LEU	0	0.054	0.026	33.375	0.005	0.005	0.000	0.000	0.000	0.000
248	B	278	GLY	0	-0.043	-0.024	33.903	0.000	0.000	0.000	0.000	0.000	0.000
249	B	279	GLY	0	0.010	-0.017	30.234	0.002	0.002	0.000	0.000	0.000	0.000
250	B	280	ILE	0	0.026	0.014	30.097	-0.009	-0.009	0.000	0.000	0.000	0.000
251	B	281	SER	0	-0.003	-0.032	32.426	0.004	0.004	0.000	0.000	0.000	0.000
252	B	282	SER	0	0.002	-0.017	33.876	0.008	0.008	0.000	0.000	0.000	0.000
253	B	283	GLY	0	0.032	0.017	37.042	0.006	0.006	0.000	0.000	0.000	0.000
254	B	284	GLN	0	-0.048	-0.017	37.981	0.001	0.001	0.000	0.000	0.000	0.000
255	B	285	THR	0	-0.044	-0.008	36.078	-0.006	-0.006	0.000	0.000	0.000	0.000
256	B	286	ILE	0	0.024	-0.005	29.863	0.003	0.003	0.000	0.000	0.000	0.000
257	B	287	ARG	1	0.902	0.968	31.761	0.104	0.104	0.000	0.000	0.000	0.000
258	B	288	VAL	0	0.027	0.008	25.264	0.002	0.002	0.000	0.000	0.000	0.000
259	B	289	ALA	0	-0.004	0.008	27.578	-0.003	-0.003	0.000	0.000	0.000	0.000
260	B	290	ILE	0	0.022	0.010	21.583	-0.007	-0.007	0.000	0.000	0.000	0.000
261	B	291	ALA	0	0.032	0.017	23.606	0.012	0.012	0.000	0.000	0.000	0.000
262	B	292	LEU	0	-0.042	-0.006	19.998	-0.022	-0.022	0.000	0.000	0.000	0.000
263	B	293	LYS	1	0.929	0.949	16.750	0.249	0.249	0.000	0.000	0.000	0.000
264	B	294	PRO	0	0.002	-0.005	21.805	-0.018	-0.018	0.000	0.000	0.000	0.000
265	B	295	THR	0	-0.018	-0.011	19.350	-0.025	-0.025	0.000	0.000	0.000	0.000
266	B	296	ALA	0	0.022	0.023	19.088	0.012	0.012	0.000	0.000	0.000	0.000
267	B	317	LYS	1	0.961	0.963	24.107	0.134	0.134	0.000	0.000	0.000	0.000
268	B	318	GLY	0	0.065	0.039	29.156	0.002	0.002	0.000	0.000	0.000	0.000
269	B	319	ARG	1	0.862	0.939	20.092	0.198	0.198	0.000	0.000	0.000	0.000
270	B	320	HIS	0	0.080	0.030	26.731	0.005	0.005	0.000	0.000	0.000	0.000
271	B	321	ASP	-1	-0.900	-0.955	24.192	-0.138	-0.138	0.000	0.000	0.000	0.000
272	B	322	PRO	0	0.029	0.045	25.693	-0.014	-0.014	0.000	0.000	0.000	0.000
273	B	323	CYS	0	-0.011	-0.011	25.720	-0.007	-0.007	0.000	0.000	0.000	0.000
274	B	324	VAL	0	-0.007	-0.026	19.837	-0.004	-0.004	0.000	0.000	0.000	0.000
275	B	325	GLY	0	0.045	0.023	22.142	-0.021	-0.021	0.000	0.000	0.000	0.000
276	B	326	VAL	0	0.088	0.048	23.148	-0.015	-0.015	0.000	0.000	0.000	0.000
277	B	327	ARG	1	0.851	0.927	22.224	0.214	0.214	0.000	0.000	0.000	0.000
278	B	328	ALA	0	-0.006	0.002	20.726	-0.025	-0.025	0.000	0.000	0.000	0.000
279	B	329	THR	0	0.039	0.028	21.712	-0.012	-0.012	0.000	0.000	0.000	0.000
280	B	330	PRO	0	-0.004	0.003	23.453	-0.006	-0.006	0.000	0.000	0.000	0.000
281	B	331	ILE	0	-0.029	-0.009	16.476	-0.015	-0.015	0.000	0.000	0.000	0.000
282	B	332	ALA	0	0.043	0.027	20.790	-0.021	-0.021	0.000	0.000	0.000	0.000
283	B	333	GLU	-1	-0.775	-0.882	22.309	-0.214	-0.214	0.000	0.000	0.000	0.000
284	B	334	ALA	0	-0.040	-0.018	20.697	0.005	0.005	0.000	0.000	0.000	0.000
285	B	335	MET	0	-0.032	-0.025	17.661	-0.037	-0.037	0.000	0.000	0.000	0.000
286	B	336	LEU	0	0.068	0.031	20.782	0.008	0.008	0.000	0.000	0.000	0.000
287	B	337	ALA	0	-0.005	0.008	24.215	0.017	0.017	0.000	0.000	0.000	0.000
288	B	338	ILE	0	0.000	-0.007	18.570	0.011	0.011	0.000	0.000	0.000	0.000
289	B	339	VAL	0	0.005	0.014	21.042	0.009	0.009	0.000	0.000	0.000	0.000
290	B	340	LEU	0	0.014	-0.001	23.113	0.022	0.022	0.000	0.000	0.000	0.000
291	B	341	MET	0	-0.001	0.016	24.758	0.023	0.023	0.000	0.000	0.000	0.000
292	B	342	ASP	-1	-0.740	-0.869	22.067	-0.234	-0.234	0.000	0.000	0.000	0.000
293	B	343	HIS	0	-0.016	-0.042	23.613	0.029	0.029	0.000	0.000	0.000	0.000
294	B	344	PHE	0	-0.039	-0.013	27.214	0.020	0.020	0.000	0.000	0.000	0.000
295	B	345	LEU	0	-0.054	-0.033	25.752	0.015	0.015	0.000	0.000	0.000	0.000
296	B	346	ARG	1	0.799	0.899	21.616	0.200	0.200	0.000	0.000	0.000	0.000
297	B	347	HIS	0	0.028	0.005	28.565	0.015	0.015	0.000	0.000	0.000	0.000
298	B	348	ARG	1	0.936	0.968	31.131	0.142	0.142	0.000	0.000	0.000	0.000
299	B	349	ALA	0	-0.071	-0.032	30.169	0.008	0.008	0.000	0.000	0.000	0.000
300	B	350	GLN	0	-0.037	-0.014	29.690	0.015	0.015	0.000	0.000	0.000	0.000
301	B	351	ASN	0	-0.017	0.004	33.826	0.007	0.007	0.000	0.000	0.000	0.000
302	B	352	ALA	0	-0.078	-0.027	37.246	-0.001	-0.001	0.000	0.000	0.000	0.000
303	B	353	ASP	-1	-0.884	-0.959	39.621	-0.070	-0.070	0.000	0.000	0.000	0.000
304	B	354	VAL	0	-0.072	-0.022	39.368	0.000	0.000	0.000	0.000	0.000	0.000
305	B	355	VAL	0	0.028	-0.001	41.722	0.004	0.004	0.000	0.000	0.000	0.000
306	B	356	PRO	0	-0.144	0.078	43.854	0.001	0.001	0.000	0.000	0.000	0.000
307	B	357	PRO	0	0.087	-0.082	42.071	-0.002	-0.002	0.000	0.000	0.000	0.000
308	B	358	PHE	0	-0.001	-0.027	40.899	-0.004	-0.004	0.000	0.000	0.000	0.000
309	B	359	ALA	0	0.037	0.027	45.445	0.004	0.004	0.000	0.000	0.000	0.000
310	B	360	PRO	0	-0.014	0.005	47.766	0.000	0.000	0.000	0.000	0.000	0.000
311	B	361	ILE	0	0.008	-0.035	45.782	-0.001	-0.001	0.000	0.000	0.000	0.000
312	B	362	GLU	-1	-1.004	-0.987	42.455	-0.096	-0.096	0.000	0.000	0.000	0.000
313	B	363	PRO	0	0.009	0.025	41.633	-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:1:MET)