FMO DATABASE

FMODB ID: 1NRGZ

Calculation Name: 3KD8-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KD8

Chain ID: B

ChEMBL ID:

UniProt ID: Q9HL27

Base Structure: X-ray

Registration Date: 2023-09-24

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	367
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5572114.580247
FMO2-HF: Nuclear repulsion	5429354.7709
FMO2-HF: Total energy	-142759.809347
FMO2-MP2: Total energy	-143171.992064

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.
-14.117	-8.369	10.119	-4.358	-11.509	-0.048

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 : -0.088 / q_NPA : -0.029

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	SER	0	0.008	-0.044	2.451	-5.595	-4.091	5.681	-1.867	-5.317	-0.015
4	B	4	ILE	0	0.014	0.022	3.100	0.739	0.191	0.088	0.879	-0.419	0.001
5	B	5	ILE	0	-0.018	0.007	6.320	-0.274	-0.274	0.000	0.000	0.000	0.000
6	B	6	LEU	0	0.000	-0.008	9.267	0.108	0.108	0.000	0.000	0.000	0.000
7	B	7	ILE	0	-0.023	-0.031	12.412	-0.038	-0.038	0.000	0.000	0.000	0.000
8	B	8	VAL	0	0.007	0.009	15.624	0.025	0.025	0.000	0.000	0.000	0.000
9	B	9	LEU	0	-0.050	-0.046	18.764	-0.002	-0.002	0.000	0.000	0.000	0.000
10	B	10	ASP	-1	-0.920	-0.969	21.975	-0.151	-0.151	0.000	0.000	0.000	0.000
11	B	11	GLY	0	-0.011	0.000	24.501	0.009	0.009	0.000	0.000	0.000	0.000
12	B	12	LEU	0	-0.009	-0.020	23.692	0.012	0.012	0.000	0.000	0.000	0.000
13	B	13	GLY	0	0.010	-0.013	27.214	-0.003	-0.003	0.000	0.000	0.000	0.000
14	B	14	ASP	-1	-0.910	-0.945	29.544	-0.045	-0.045	0.000	0.000	0.000	0.000
15	B	15	ARG	1	0.991	0.994	33.064	0.029	0.029	0.000	0.000	0.000	0.000
16	B	16	PRO	0	0.031	0.058	36.350	0.000	0.000	0.000	0.000	0.000	0.000
17	B	17	GLY	0	0.042	0.021	37.779	-0.003	-0.003	0.000	0.000	0.000	0.000
18	B	18	SER	0	0.026	-0.003	40.513	0.003	0.003	0.000	0.000	0.000	0.000
19	B	19	ASP	-1	-0.901	-0.940	41.222	-0.008	-0.008	0.000	0.000	0.000	0.000
20	B	20	LEU	0	-0.068	-0.019	35.954	0.002	0.002	0.000	0.000	0.000	0.000
21	B	21	GLN	0	-0.066	-0.040	39.549	0.006	0.006	0.000	0.000	0.000	0.000
22	B	22	ASN	0	-0.023	-0.013	40.971	0.000	0.000	0.000	0.000	0.000	0.000
23	B	23	ARG	1	0.908	0.971	35.776	-0.020	-0.020	0.000	0.000	0.000	0.000
24	B	24	THR	0	0.040	0.004	31.709	-0.002	-0.002	0.000	0.000	0.000	0.000
25	B	25	PRO	0	0.024	-0.007	31.620	0.006	0.006	0.000	0.000	0.000	0.000
26	B	26	LEU	0	0.011	0.025	26.039	0.006	0.006	0.000	0.000	0.000	0.000
27	B	27	GLN	0	0.020	-0.004	29.906	0.003	0.003	0.000	0.000	0.000	0.000
28	B	28	ALA	0	-0.104	-0.040	32.163	0.007	0.007	0.000	0.000	0.000	0.000
29	B	29	ALA	0	-0.015	0.004	29.682	0.003	0.003	0.000	0.000	0.000	0.000
30	B	30	PHE	0	-0.044	-0.028	30.115	0.010	0.010	0.000	0.000	0.000	0.000
31	B	31	ARG	1	0.847	0.909	26.091	-0.046	-0.046	0.000	0.000	0.000	0.000
32	B	32	PRO	0	-0.003	0.000	25.718	0.011	0.011	0.000	0.000	0.000	0.000
33	B	33	ASN	0	-0.063	-0.064	20.714	0.039	0.039	0.000	0.000	0.000	0.000
34	B	34	LEU	0	0.027	-0.008	20.460	0.020	0.020	0.000	0.000	0.000	0.000
35	B	35	ASN	0	0.029	0.022	22.055	0.006	0.006	0.000	0.000	0.000	0.000
36	B	36	TRP	0	0.021	0.025	17.028	-0.007	-0.007	0.000	0.000	0.000	0.000
37	B	37	LEU	0	0.012	0.007	16.053	0.033	0.033	0.000	0.000	0.000	0.000
38	B	38	ALA	0	0.020	0.006	19.076	0.020	0.020	0.000	0.000	0.000	0.000
39	B	39	SER	0	-0.082	-0.030	21.400	0.022	0.022	0.000	0.000	0.000	0.000
40	B	40	HIS	1	0.784	0.878	18.209	-0.285	-0.285	0.000	0.000	0.000	0.000
41	B	41	GLY	0	0.069	0.039	16.799	0.062	0.062	0.000	0.000	0.000	0.000
42	B	42	ILE	0	-0.030	-0.001	15.024	-0.014	-0.014	0.000	0.000	0.000	0.000
43	B	43	ASN	0	-0.020	-0.048	18.458	-0.039	-0.039	0.000	0.000	0.000	0.000
44	B	44	GLY	0	0.030	0.011	21.148	0.004	0.004	0.000	0.000	0.000	0.000
45	B	45	ILE	0	-0.053	-0.023	23.277	-0.007	-0.007	0.000	0.000	0.000	0.000
46	B	46	MET	0	-0.037	-0.010	20.598	-0.008	-0.008	0.000	0.000	0.000	0.000
47	B	47	HIS	0	0.007	-0.010	23.457	0.007	0.007	0.000	0.000	0.000	0.000
48	B	48	PRO	0	0.041	0.000	24.566	-0.018	-0.018	0.000	0.000	0.000	0.000
49	B	49	ILE	0	0.008	0.021	24.853	0.008	0.008	0.000	0.000	0.000	0.000
50	B	58	ASP	-1	-0.890	-0.957	28.979	-0.149	-0.149	0.000	0.000	0.000	0.000
51	B	59	THR	0	-0.044	-0.009	23.848	-0.026	-0.026	0.000	0.000	0.000	0.000
52	B	60	SER	0	0.074	0.031	21.790	-0.014	-0.014	0.000	0.000	0.000	0.000
53	B	61	HIS	1	0.851	0.899	18.280	0.237	0.237	0.000	0.000	0.000	0.000
54	B	62	MET	0	0.016	0.010	18.477	-0.039	-0.039	0.000	0.000	0.000	0.000
55	B	63	SER	0	-0.005	-0.057	19.096	-0.040	-0.040	0.000	0.000	0.000	0.000
56	B	64	LEU	0	0.004	0.016	16.391	-0.014	-0.014	0.000	0.000	0.000	0.000
57	B	65	LEU	0	-0.052	-0.031	13.551	-0.045	-0.045	0.000	0.000	0.000	0.000
58	B	66	GLY	0	0.072	0.050	14.790	-0.087	-0.087	0.000	0.000	0.000	0.000
59	B	67	TYR	0	-0.117	-0.082	16.051	0.003	0.003	0.000	0.000	0.000	0.000
60	B	68	ASP	-1	-0.851	-0.942	19.719	-0.197	-0.197	0.000	0.000	0.000	0.000
61	B	69	PRO	0	0.037	0.010	22.825	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	70	LYS	1	0.942	0.973	25.348	0.156	0.156	0.000	0.000	0.000	0.000
63	B	71	VAL	0	-0.044	-0.011	25.025	0.011	0.011	0.000	0.000	0.000	0.000
64	B	72	TYR	0	0.004	-0.021	21.825	-0.015	-0.015	0.000	0.000	0.000	0.000
65	B	73	TYR	0	-0.008	0.002	25.292	-0.006	-0.006	0.000	0.000	0.000	0.000
66	B	74	PRO	0	-0.019	-0.011	25.931	0.009	0.009	0.000	0.000	0.000	0.000
67	B	75	GLY	0	0.087	0.053	28.710	0.010	0.010	0.000	0.000	0.000	0.000
68	B	76	ARG	1	0.904	0.931	31.364	0.117	0.117	0.000	0.000	0.000	0.000
69	B	77	GLY	0	0.036	0.024	33.076	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	78	PRO	0	0.044	0.023	29.374	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	79	PHE	0	0.013	0.007	26.537	-0.011	-0.011	0.000	0.000	0.000	0.000
72	B	80	GLU	-1	-0.909	-0.965	29.738	-0.138	-0.138	0.000	0.000	0.000	0.000
73	B	81	ALA	0	0.066	0.022	30.554	-0.002	-0.002	0.000	0.000	0.000	0.000
74	B	82	LEU	0	-0.021	0.013	24.844	-0.009	-0.009	0.000	0.000	0.000	0.000
75	B	83	GLY	0	0.000	-0.011	27.188	-0.003	-0.003	0.000	0.000	0.000	0.000
76	B	84	LEU	0	-0.073	-0.040	29.039	0.006	0.006	0.000	0.000	0.000	0.000
77	B	85	GLY	0	-0.028	-0.009	26.843	0.005	0.005	0.000	0.000	0.000	0.000
78	B	86	MET	0	-0.105	-0.040	27.885	0.002	0.002	0.000	0.000	0.000	0.000
79	B	87	ASP	-1	-0.884	-0.934	24.933	-0.305	-0.305	0.000	0.000	0.000	0.000
80	B	88	ILE	0	-0.003	-0.011	25.760	0.018	0.018	0.000	0.000	0.000	0.000
81	B	89	ARG	1	0.953	0.968	23.593	0.291	0.291	0.000	0.000	0.000	0.000
82	B	90	PRO	0	0.023	-0.018	24.350	0.016	0.016	0.000	0.000	0.000	0.000
83	B	91	GLY	0	-0.085	-0.039	27.376	0.001	0.001	0.000	0.000	0.000	0.000
84	B	92	ASP	-1	-0.825	-0.908	30.241	-0.214	-0.214	0.000	0.000	0.000	0.000
85	B	93	LEU	0	-0.024	-0.014	32.003	0.001	0.001	0.000	0.000	0.000	0.000
86	B	94	ALA	0	-0.010	-0.005	32.538	0.002	0.002	0.000	0.000	0.000	0.000
87	B	95	PHE	0	0.019	0.012	34.608	0.004	0.004	0.000	0.000	0.000	0.000
88	B	96	ARG	1	0.879	0.934	34.865	0.127	0.127	0.000	0.000	0.000	0.000
89	B	97	ALA	0	-0.004	-0.023	38.231	0.004	0.004	0.000	0.000	0.000	0.000
90	B	98	ASN	0	-0.059	-0.030	40.881	-0.005	-0.005	0.000	0.000	0.000	0.000
91	B	99	PHE	0	0.032	0.025	41.260	0.002	0.002	0.000	0.000	0.000	0.000
92	B	100	ALA	0	-0.039	-0.036	45.608	0.002	0.002	0.000	0.000	0.000	0.000
93	B	101	THR	0	-0.010	-0.020	49.146	0.001	0.001	0.000	0.000	0.000	0.000
94	B	102	ASN	0	-0.056	-0.028	52.844	0.004	0.004	0.000	0.000	0.000	0.000
95	B	103	ARG	1	0.930	0.949	54.911	0.056	0.056	0.000	0.000	0.000	0.000
96	B	104	ASP	-1	-0.871	-0.939	58.591	-0.051	-0.051	0.000	0.000	0.000	0.000
97	B	105	GLY	0	0.015	0.014	57.715	0.001	0.001	0.000	0.000	0.000	0.000
98	B	106	VAL	0	-0.011	-0.001	57.361	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	107	ILE	0	0.003	0.011	51.560	0.000	0.000	0.000	0.000	0.000	0.000
100	B	108	VAL	0	-0.008	-0.002	54.731	0.002	0.002	0.000	0.000	0.000	0.000
101	B	109	ASP	-1	-0.825	-0.933	51.708	-0.063	-0.063	0.000	0.000	0.000	0.000
102	B	110	ARG	1	0.824	0.908	45.684	0.077	0.077	0.000	0.000	0.000	0.000
103	B	111	ARG	1	0.864	0.937	46.040	0.069	0.069	0.000	0.000	0.000	0.000
104	B	112	ALA	0	0.058	0.051	48.035	-0.001	-0.001	0.000	0.000	0.000	0.000
105	B	113	GLY	0	0.029	0.007	50.052	0.000	0.000	0.000	0.000	0.000	0.000
106	B	114	ARG	1	0.817	0.912	45.890	0.071	0.071	0.000	0.000	0.000	0.000
107	B	115	GLU	-1	-0.902	-0.937	46.715	-0.064	-0.064	0.000	0.000	0.000	0.000
108	B	116	ASN	0	-0.047	-0.040	40.689	-0.003	-0.003	0.000	0.000	0.000	0.000
109	B	117	LYS	1	0.958	0.973	43.960	0.063	0.063	0.000	0.000	0.000	0.000
110	B	118	GLY	0	0.044	0.011	44.684	0.002	0.002	0.000	0.000	0.000	0.000
111	B	119	ASN	0	0.027	0.026	42.243	0.002	0.002	0.000	0.000	0.000	0.000
112	B	120	GLU	-1	-0.945	-0.964	37.724	-0.115	-0.115	0.000	0.000	0.000	0.000
113	B	121	GLU	-1	-0.853	-0.963	40.350	-0.080	-0.080	0.000	0.000	0.000	0.000
114	B	122	LEU	0	-0.057	-0.003	42.775	0.000	0.000	0.000	0.000	0.000	0.000
115	B	123	ALA	0	-0.026	-0.031	38.798	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	124	ASP	-1	-0.958	-0.972	38.946	-0.125	-0.125	0.000	0.000	0.000	0.000
117	B	125	ALA	0	0.014	0.019	40.508	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	126	ILE	0	-0.023	-0.010	41.832	0.002	0.002	0.000	0.000	0.000	0.000
119	B	127	SER	0	-0.046	-0.024	37.793	-0.008	-0.008	0.000	0.000	0.000	0.000
120	B	128	LEU	0	-0.023	-0.009	39.591	0.003	0.003	0.000	0.000	0.000	0.000
121	B	129	ASP	-1	-0.824	-0.925	37.977	-0.153	-0.153	0.000	0.000	0.000	0.000
122	B	130	MET	0	-0.058	-0.032	40.730	0.007	0.007	0.000	0.000	0.000	0.000
123	B	131	GLY	0	-0.004	0.003	42.893	0.000	0.000	0.000	0.000	0.000	0.000
124	B	132	GLU	-1	-0.957	-0.994	39.123	-0.137	-0.137	0.000	0.000	0.000	0.000
125	B	133	TYR	0	-0.009	0.014	37.888	-0.006	-0.006	0.000	0.000	0.000	0.000
126	B	134	SER	0	0.015	0.029	34.240	0.005	0.005	0.000	0.000	0.000	0.000
127	B	135	PHE	0	0.017	-0.002	36.969	-0.005	-0.005	0.000	0.000	0.000	0.000
128	B	136	ARG	1	0.884	0.931	33.228	0.166	0.166	0.000	0.000	0.000	0.000
129	B	137	VAL	0	0.031	0.025	36.183	-0.003	-0.003	0.000	0.000	0.000	0.000
130	B	138	LYS	1	0.923	0.965	32.478	0.158	0.158	0.000	0.000	0.000	0.000
131	B	139	SER	0	0.036	0.004	35.926	0.004	0.004	0.000	0.000	0.000	0.000
132	B	140	GLY	0	-0.017	-0.004	35.930	-0.003	-0.003	0.000	0.000	0.000	0.000
133	B	141	VAL	0	0.026	0.004	36.555	0.005	0.005	0.000	0.000	0.000	0.000
134	B	142	GLU	-1	-0.878	-0.934	39.099	-0.080	-0.080	0.000	0.000	0.000	0.000
135	B	143	HIS	0	0.079	0.037	42.712	0.000	0.000	0.000	0.000	0.000	0.000
136	B	144	ARG	1	0.806	0.886	37.892	0.095	0.095	0.000	0.000	0.000	0.000
137	B	145	ALA	0	0.043	0.026	37.818	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	146	ALA	0	0.006	0.025	34.501	0.000	0.000	0.000	0.000	0.000	0.000
139	B	147	LEU	0	-0.003	0.002	36.584	0.000	0.000	0.000	0.000	0.000	0.000
140	B	148	VAL	0	-0.004	0.004	31.409	-0.002	-0.002	0.000	0.000	0.000	0.000
141	B	149	VAL	0	0.013	-0.006	34.578	0.004	0.004	0.000	0.000	0.000	0.000
142	B	150	SER	0	0.005	0.000	31.888	-0.012	-0.012	0.000	0.000	0.000	0.000
143	B	151	GLY	0	0.044	0.005	34.119	0.010	0.010	0.000	0.000	0.000	0.000
144	B	152	PRO	0	-0.041	-0.001	35.324	-0.008	-0.008	0.000	0.000	0.000	0.000
145	B	153	ASP	-1	-0.930	-0.978	36.139	-0.151	-0.151	0.000	0.000	0.000	0.000
146	B	154	LEU	0	-0.021	0.010	35.106	0.009	0.009	0.000	0.000	0.000	0.000
147	B	155	SER	0	0.023	0.007	37.160	-0.007	-0.007	0.000	0.000	0.000	0.000
148	B	156	ASP	-1	-0.850	-0.939	36.038	-0.152	-0.152	0.000	0.000	0.000	0.000
149	B	157	MET	0	-0.019	0.016	38.843	0.005	0.005	0.000	0.000	0.000	0.000
150	B	158	ILE	0	-0.048	-0.032	41.036	0.006	0.006	0.000	0.000	0.000	0.000
151	B	159	GLY	0	-0.033	-0.004	43.468	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	160	ASP	-1	-0.835	-0.917	43.325	-0.108	-0.108	0.000	0.000	0.000	0.000
153	B	161	SER	0	0.065	0.030	45.657	0.002	0.002	0.000	0.000	0.000	0.000
154	B	162	ASP	-1	-0.811	-0.909	45.783	-0.082	-0.082	0.000	0.000	0.000	0.000
155	B	163	PRO	0	0.015	0.025	47.763	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	164	HIS	0	-0.090	-0.057	44.832	0.004	0.004	0.000	0.000	0.000	0.000
157	B	165	ARG	1	0.877	0.935	49.611	0.062	0.062	0.000	0.000	0.000	0.000
158	B	166	GLU	-1	-0.837	-0.913	52.143	-0.066	-0.066	0.000	0.000	0.000	0.000
159	B	167	GLY	0	-0.055	-0.032	54.973	0.002	0.002	0.000	0.000	0.000	0.000
160	B	168	LEU	0	-0.009	-0.007	55.030	0.002	0.002	0.000	0.000	0.000	0.000
161	B	169	PRO	0	0.028	0.013	55.255	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	170	PRO	0	-0.045	-0.021	51.056	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	171	GLU	-1	-0.972	-0.971	50.033	-0.072	-0.072	0.000	0.000	0.000	0.000
164	B	172	LYS	1	0.952	0.968	50.231	0.072	0.072	0.000	0.000	0.000	0.000
165	B	173	ILE	0	0.003	0.006	45.156	0.000	0.000	0.000	0.000	0.000	0.000
166	B	174	ARG	1	0.938	0.960	48.353	0.082	0.082	0.000	0.000	0.000	0.000
167	B	175	PRO	0	0.068	0.035	46.231	-0.003	-0.003	0.000	0.000	0.000	0.000
168	B	176	THR	0	-0.086	-0.059	44.360	0.004	0.004	0.000	0.000	0.000	0.000
169	B	177	ASP	-1	-0.789	-0.901	43.793	-0.109	-0.109	0.000	0.000	0.000	0.000
170	B	178	PRO	0	0.011	0.009	46.213	-0.003	-0.003	0.000	0.000	0.000	0.000
171	B	179	SER	0	-0.043	-0.032	41.839	-0.003	-0.003	0.000	0.000	0.000	0.000
172	B	180	GLY	0	-0.004	-0.005	42.855	-0.006	-0.006	0.000	0.000	0.000	0.000
173	B	181	ASP	-1	-0.912	-0.959	44.044	-0.091	-0.091	0.000	0.000	0.000	0.000
174	B	182	ARG	1	0.953	0.978	43.530	0.111	0.111	0.000	0.000	0.000	0.000
175	B	183	THR	0	0.045	0.016	40.760	-0.003	-0.003	0.000	0.000	0.000	0.000
176	B	184	ALA	0	0.025	0.006	43.259	0.000	0.000	0.000	0.000	0.000	0.000
177	B	185	GLU	-1	-0.973	-0.979	46.285	-0.090	-0.090	0.000	0.000	0.000	0.000
178	B	186	VAL	0	-0.002	0.003	42.123	0.002	0.002	0.000	0.000	0.000	0.000
179	B	187	MET	0	-0.027	-0.003	40.798	0.000	0.000	0.000	0.000	0.000	0.000
180	B	188	ASN	0	-0.016	-0.012	45.045	0.003	0.003	0.000	0.000	0.000	0.000
181	B	189	ALA	0	0.075	0.046	47.845	0.003	0.003	0.000	0.000	0.000	0.000
182	B	190	TYR	0	0.007	-0.006	41.954	0.002	0.002	0.000	0.000	0.000	0.000
183	B	191	LEU	0	-0.052	-0.035	44.576	0.001	0.001	0.000	0.000	0.000	0.000
184	B	192	GLU	-1	-0.990	-0.988	47.510	-0.074	-0.074	0.000	0.000	0.000	0.000
185	B	193	GLU	-1	-0.806	-0.891	47.517	-0.084	-0.084	0.000	0.000	0.000	0.000
186	B	194	ALA	0	-0.020	-0.006	45.605	0.003	0.003	0.000	0.000	0.000	0.000
187	B	195	ARG	1	0.875	0.929	47.553	0.081	0.081	0.000	0.000	0.000	0.000
188	B	196	ARG	1	0.835	0.921	50.604	0.084	0.084	0.000	0.000	0.000	0.000
189	B	197	ILE	0	-0.011	-0.012	46.684	0.003	0.003	0.000	0.000	0.000	0.000
190	B	198	LEU	0	-0.024	-0.015	45.652	0.002	0.002	0.000	0.000	0.000	0.000
191	B	199	SER	0	-0.042	-0.014	49.763	0.003	0.003	0.000	0.000	0.000	0.000
192	B	200	ASP	-1	-0.967	-0.979	53.011	-0.066	-0.066	0.000	0.000	0.000	0.000
193	B	201	HIS	0	0.079	0.065	46.568	0.004	0.004	0.000	0.000	0.000	0.000
194	B	202	ARG	1	0.935	0.957	47.937	0.078	0.078	0.000	0.000	0.000	0.000
195	B	203	VAL	0	-0.016	0.006	47.335	0.004	0.004	0.000	0.000	0.000	0.000
196	B	204	ASN	0	-0.018	-0.065	49.811	0.003	0.003	0.000	0.000	0.000	0.000
197	B	205	LYS	1	0.910	0.971	52.639	0.065	0.065	0.000	0.000	0.000	0.000
198	B	206	GLU	-1	-0.897	-0.957	53.518	-0.053	-0.053	0.000	0.000	0.000	0.000
199	B	207	ARG	1	0.799	0.911	47.534	0.076	0.076	0.000	0.000	0.000	0.000
200	B	208	VAL	0	0.028	0.016	54.589	0.002	0.002	0.000	0.000	0.000	0.000
201	B	209	LYS	1	0.931	0.985	57.803	0.049	0.049	0.000	0.000	0.000	0.000
202	B	210	ASN	0	-0.077	-0.048	55.411	0.004	0.004	0.000	0.000	0.000	0.000
203	B	211	GLY	0	-0.002	0.000	58.387	0.001	0.001	0.000	0.000	0.000	0.000
204	B	212	ARG	1	0.889	0.958	52.911	0.055	0.055	0.000	0.000	0.000	0.000
205	B	213	LEU	0	0.022	0.013	53.137	0.000	0.000	0.000	0.000	0.000	0.000
206	B	214	PRO	0	0.000	0.012	52.118	-0.002	-0.002	0.000	0.000	0.000	0.000
207	B	215	GLY	0	0.035	0.022	48.347	0.000	0.000	0.000	0.000	0.000	0.000
208	B	216	ASN	0	0.003	-0.003	48.974	-0.003	-0.003	0.000	0.000	0.000	0.000
209	B	217	GLU	-1	-0.750	-0.852	48.932	-0.080	-0.080	0.000	0.000	0.000	0.000
210	B	218	LEU	0	0.029	0.011	41.398	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	219	LEU	0	-0.066	-0.031	45.808	0.000	0.000	0.000	0.000	0.000	0.000
212	B	220	VAL	0	0.032	0.019	41.227	-0.004	-0.004	0.000	0.000	0.000	0.000
213	B	221	ARG	1	0.947	0.963	40.970	0.108	0.108	0.000	0.000	0.000	0.000
214	B	222	SER	0	-0.119	-0.075	38.048	-0.006	-0.006	0.000	0.000	0.000	0.000
215	B	223	ALA	0	0.050	0.038	37.536	-0.007	-0.007	0.000	0.000	0.000	0.000
216	B	224	GLY	0	0.020	0.011	34.409	0.002	0.002	0.000	0.000	0.000	0.000
217	B	225	LYS	1	0.851	0.943	32.767	0.181	0.181	0.000	0.000	0.000	0.000
218	B	226	VAL	0	-0.051	0.013	26.949	-0.003	-0.003	0.000	0.000	0.000	0.000
219	B	227	PRO	0	0.043	0.028	27.704	-0.005	-0.005	0.000	0.000	0.000	0.000
220	B	228	ALA	0	0.035	0.012	25.622	-0.016	-0.016	0.000	0.000	0.000	0.000
221	B	229	ILE	0	-0.016	-0.016	20.858	0.000	0.000	0.000	0.000	0.000	0.000
222	B	230	PRO	0	0.007	0.020	18.543	-0.014	-0.014	0.000	0.000	0.000	0.000
223	B	231	SER	0	0.028	0.028	16.301	-0.038	-0.038	0.000	0.000	0.000	0.000
224	B	232	PHE	0	0.089	0.035	8.984	0.021	0.021	0.000	0.000	0.000	0.000
225	B	233	THR	0	-0.061	-0.037	10.371	-0.003	-0.003	0.000	0.000	0.000	0.000
226	B	234	GLU	-1	-0.922	-0.972	12.359	-0.586	-0.586	0.000	0.000	0.000	0.000
227	B	235	LYS	1	0.806	0.924	15.030	0.513	0.513	0.000	0.000	0.000	0.000
228	B	236	ASN	0	-0.002	-0.020	10.516	0.132	0.132	0.000	0.000	0.000	0.000
229	B	237	ARG	1	0.900	0.960	9.112	0.648	0.648	0.000	0.000	0.000	0.000
230	B	238	MET	0	0.030	0.025	5.566	-0.428	-0.428	0.000	0.000	0.000	0.000
231	B	239	LYS	1	0.884	0.945	5.929	2.343	2.343	0.000	0.000	0.000	0.000
232	B	240	GLY	0	0.022	0.007	6.663	-0.264	-0.264	0.000	0.000	0.000	0.000
233	B	241	ALA	0	0.010	0.001	9.176	0.105	0.105	0.000	0.000	0.000	0.000
234	B	242	CYS	0	-0.073	-0.048	10.861	0.007	0.007	0.000	0.000	0.000	0.000
235	B	243	VAL	0	0.037	0.032	13.045	0.027	0.027	0.000	0.000	0.000	0.000
236	B	244	VAL	0	-0.024	-0.034	15.482	0.042	0.042	0.000	0.000	0.000	0.000
237	B	245	GLY	0	0.029	0.021	18.680	0.002	0.002	0.000	0.000	0.000	0.000
238	B	246	SER	0	-0.100	-0.053	22.310	0.008	0.008	0.000	0.000	0.000	0.000
239	B	247	PRO	0	0.065	0.004	23.280	-0.021	-0.021	0.000	0.000	0.000	0.000
240	B	248	TRP	0	0.126	0.089	23.490	-0.008	-0.008	0.000	0.000	0.000	0.000
241	B	249	LEU	0	0.008	0.019	19.009	-0.025	-0.025	0.000	0.000	0.000	0.000
242	B	250	LYS	1	0.886	0.962	19.500	0.270	0.270	0.000	0.000	0.000	0.000
243	B	251	GLY	0	0.065	0.014	20.572	-0.014	-0.014	0.000	0.000	0.000	0.000
244	B	252	LEU	0	-0.026	-0.024	19.399	-0.023	-0.023	0.000	0.000	0.000	0.000
245	B	254	ARG	1	0.920	0.975	17.139	0.257	0.257	0.000	0.000	0.000	0.000
246	B	255	LEU	0	-0.006	0.010	19.578	-0.020	-0.020	0.000	0.000	0.000	0.000
247	B	256	LEU	0	-0.066	-0.026	16.522	-0.006	-0.006	0.000	0.000	0.000	0.000
248	B	257	ARG	1	0.913	0.944	15.924	0.476	0.476	0.000	0.000	0.000	0.000
249	B	258	MET	0	-0.023	0.010	11.448	-0.045	-0.045	0.000	0.000	0.000	0.000
250	B	259	ASP	-1	-0.849	-0.907	11.803	-0.782	-0.782	0.000	0.000	0.000	0.000
251	B	260	VAL	0	-0.049	-0.034	13.683	-0.004	-0.004	0.000	0.000	0.000	0.000
252	B	261	PHE	0	-0.014	-0.017	12.206	0.048	0.048	0.000	0.000	0.000	0.000
253	B	262	ASP	-1	-0.924	-0.968	16.859	-0.210	-0.210	0.000	0.000	0.000	0.000
254	B	263	VAL	0	-0.028	-0.011	17.667	0.013	0.013	0.000	0.000	0.000	0.000
255	B	264	PRO	0	0.018	0.016	20.359	0.009	0.009	0.000	0.000	0.000	0.000
256	B	265	GLY	0	0.023	0.011	24.084	0.010	0.010	0.000	0.000	0.000	0.000
257	B	266	ALA	0	0.033	0.009	23.715	0.008	0.008	0.000	0.000	0.000	0.000
258	B	267	THR	0	-0.064	-0.045	25.583	0.011	0.011	0.000	0.000	0.000	0.000
259	B	268	GLY	0	0.039	0.021	27.400	0.001	0.001	0.000	0.000	0.000	0.000
260	B	269	THR	0	-0.047	-0.036	28.413	-0.009	-0.009	0.000	0.000	0.000	0.000
261	B	270	VAL	0	0.027	0.032	29.006	0.000	0.000	0.000	0.000	0.000	0.000
262	B	271	GLY	0	0.039	0.020	26.625	-0.009	-0.009	0.000	0.000	0.000	0.000
263	B	272	SER	0	-0.003	-0.003	26.747	0.009	0.009	0.000	0.000	0.000	0.000
264	B	273	ASN	0	0.085	0.037	22.800	0.020	0.020	0.000	0.000	0.000	0.000
265	B	274	TYR	0	-0.008	-0.019	21.510	-0.020	-0.020	0.000	0.000	0.000	0.000
266	B	275	ARG	1	0.922	0.979	19.530	-0.040	-0.040	0.000	0.000	0.000	0.000
267	B	276	GLY	0	0.075	0.035	18.739	0.001	0.001	0.000	0.000	0.000	0.000
268	B	277	LYS	1	0.854	0.930	17.248	0.165	0.165	0.000	0.000	0.000	0.000
269	B	278	ILE	0	0.008	0.010	15.227	-0.045	-0.045	0.000	0.000	0.000	0.000
270	B	279	GLU	-1	-0.854	-0.940	13.848	-0.024	-0.024	0.000	0.000	0.000	0.000
271	B	280	LYS	1	0.937	1.003	13.230	0.360	0.360	0.000	0.000	0.000	0.000
272	B	281	ALA	0	0.010	-0.026	11.078	-0.073	-0.073	0.000	0.000	0.000	0.000
273	B	282	VAL	0	0.005	0.007	9.302	-0.065	-0.065	0.000	0.000	0.000	0.000
274	B	283	ASP	-1	-0.864	-0.913	8.661	-0.168	-0.168	0.000	0.000	0.000	0.000
275	B	284	LEU	0	-0.070	-0.030	8.222	-0.066	-0.066	0.000	0.000	0.000	0.000
276	B	285	THR	0	-0.042	-0.011	4.569	-0.359	-0.260	-0.001	-0.006	-0.091	0.000
277	B	286	SER	0	-0.063	-0.035	3.247	-1.317	-0.672	0.044	-0.317	-0.373	-0.003
278	B	287	SER	0	-0.020	-0.025	5.233	0.022	0.022	0.000	0.000	0.000	0.000
279	B	288	HIS	0	-0.082	-0.051	4.892	-0.266	-0.266	0.000	0.000	0.000	0.000
280	B	289	ASP	-1	-0.768	-0.861	2.087	-11.733	-9.585	3.907	-2.643	-3.413	-0.020
281	B	290	PHE	0	0.021	0.002	3.165	1.648	0.835	-0.009	1.054	-0.233	0.000
282	B	291	VAL	0	-0.035	-0.016	6.206	0.092	0.092	0.000	0.000	0.000	0.000
283	B	292	LEU	0	0.020	0.025	9.017	0.133	0.133	0.000	0.000	0.000	0.000
284	B	293	VAL	0	0.009	0.000	12.591	0.015	0.015	0.000	0.000	0.000	0.000
285	B	294	ASN	0	-0.005	0.012	15.057	0.027	0.027	0.000	0.000	0.000	0.000
286	B	295	ILE	0	-0.024	-0.007	18.635	0.002	0.002	0.000	0.000	0.000	0.000
287	B	296	LYS	1	0.941	0.983	21.296	0.156	0.156	0.000	0.000	0.000	0.000
288	B	306	ASN	0	0.037	0.009	38.415	-0.001	-0.001	0.000	0.000	0.000	0.000
289	B	307	TYR	0	-0.015	-0.069	36.901	-0.004	-0.004	0.000	0.000	0.000	0.000
290	B	308	PRO	0	0.002	-0.016	36.120	0.001	0.001	0.000	0.000	0.000	0.000
291	B	309	LEU	0	0.048	0.049	34.726	0.001	0.001	0.000	0.000	0.000	0.000
292	B	310	LYS	1	0.965	0.967	32.580	0.043	0.043	0.000	0.000	0.000	0.000
293	B	311	ARG	1	0.906	0.966	31.341	-0.006	-0.006	0.000	0.000	0.000	0.000
294	B	312	ASP	-1	-0.829	-0.911	31.178	-0.001	-0.001	0.000	0.000	0.000	0.000
295	B	313	VAL	0	-0.039	-0.022	28.276	0.001	0.001	0.000	0.000	0.000	0.000
296	B	314	ILE	0	-0.003	0.004	26.281	0.000	0.000	0.000	0.000	0.000	0.000
297	B	315	GLU	-1	-0.828	-0.912	26.502	0.024	0.024	0.000	0.000	0.000	0.000
298	B	316	ASP	-1	-0.913	-0.934	27.519	-0.014	-0.014	0.000	0.000	0.000	0.000
299	B	317	ILE	0	-0.034	-0.017	21.943	-0.002	-0.002	0.000	0.000	0.000	0.000
300	B	318	ASP	-1	-0.748	-0.874	22.414	0.071	0.071	0.000	0.000	0.000	0.000
301	B	319	ARG	1	0.896	0.927	22.899	0.004	0.004	0.000	0.000	0.000	0.000
302	B	320	ALA	0	-0.050	-0.027	21.117	0.011	0.011	0.000	0.000	0.000	0.000
303	B	321	MET	0	0.007	-0.001	18.328	0.001	0.001	0.000	0.000	0.000	0.000
304	B	322	GLU	-1	-1.000	-0.981	18.201	0.176	0.176	0.000	0.000	0.000	0.000
305	B	323	PRO	0	0.033	0.009	15.256	0.033	0.033	0.000	0.000	0.000	0.000
306	B	324	LEU	0	0.005	-0.006	12.895	0.047	0.047	0.000	0.000	0.000	0.000
307	B	325	LYS	1	0.898	0.964	14.467	-0.135	-0.135	0.000	0.000	0.000	0.000
308	B	326	SER	0	-0.033	-0.013	15.254	0.045	0.045	0.000	0.000	0.000	0.000
309	B	327	ILE	0	0.043	0.034	9.662	0.036	0.036	0.000	0.000	0.000	0.000
310	B	328	GLY	0	-0.008	0.006	9.849	0.182	0.182	0.000	0.000	0.000	0.000
311	B	329	ASP	-1	-0.821	-0.918	10.420	1.228	1.228	0.000	0.000	0.000	0.000
312	B	330	HIS	1	0.850	0.913	4.990	-0.829	-0.829	0.000	0.000	0.000	0.000
313	B	331	ALA	0	-0.006	-0.006	5.337	0.905	1.020	-0.001	-0.010	-0.104	0.000
314	B	332	VAL	0	-0.002	0.015	6.697	-0.062	-0.062	0.000	0.000	0.000	0.000
315	B	333	ILE	0	-0.006	-0.002	8.953	-0.221	-0.221	0.000	0.000	0.000	0.000
316	B	334	CYS	0	-0.034	0.001	11.676	0.015	0.015	0.000	0.000	0.000	0.000
317	B	335	VAL	0	0.006	0.009	14.112	-0.043	-0.043	0.000	0.000	0.000	0.000
318	B	336	THR	0	0.031	0.001	17.331	0.012	0.012	0.000	0.000	0.000	0.000
319	B	337	GLY	0	0.002	0.001	19.963	-0.003	-0.003	0.000	0.000	0.000	0.000
320	B	338	ASP	-1	-0.898	-0.940	22.791	-0.175	-0.175	0.000	0.000	0.000	0.000
321	B	350	GLY	0	-0.041	-0.042	34.105	0.001	0.001	0.000	0.000	0.000	0.000
322	B	351	ASP	-1	-0.892	-0.951	29.370	-0.088	-0.088	0.000	0.000	0.000	0.000
323	B	352	PRO	0	-0.093	-0.030	27.859	-0.006	-0.006	0.000	0.000	0.000	0.000
324	B	353	VAL	0	0.007	0.014	23.482	0.007	0.007	0.000	0.000	0.000	0.000
325	B	354	PRO	0	-0.003	0.015	24.423	0.002	0.002	0.000	0.000	0.000	0.000
326	B	355	ILE	0	-0.058	-0.037	17.511	-0.022	-0.022	0.000	0.000	0.000	0.000
327	B	356	VAL	0	0.026	0.026	17.854	0.020	0.020	0.000	0.000	0.000	0.000
328	B	357	PHE	0	0.018	0.005	13.004	-0.040	-0.040	0.000	0.000	0.000	0.000
329	B	358	TYR	0	0.027	0.005	13.822	0.063	0.063	0.000	0.000	0.000	0.000
330	B	359	THR	0	-0.022	-0.028	9.155	0.110	0.110	0.000	0.000	0.000	0.000
331	B	360	ASP	-1	-0.950	-0.962	11.143	0.823	0.823	0.000	0.000	0.000	0.000
332	B	361	GLY	0	0.005	0.003	11.713	-0.085	-0.085	0.000	0.000	0.000	0.000
333	B	362	VAL	0	-0.085	-0.027	13.012	-0.045	-0.045	0.000	0.000	0.000	0.000
334	B	363	MET	0	-0.001	-0.008	14.331	-0.033	-0.033	0.000	0.000	0.000	0.000
335	B	364	ASN	0	-0.024	-0.010	17.766	-0.022	-0.022	0.000	0.000	0.000	0.000
336	B	365	ASP	-1	-0.734	-0.826	19.768	0.147	0.147	0.000	0.000	0.000	0.000
337	B	366	GLY	0	-0.037	-0.010	22.725	-0.020	-0.020	0.000	0.000	0.000	0.000
338	B	367	VAL	0	-0.013	0.007	24.118	-0.020	-0.020	0.000	0.000	0.000	0.000
339	B	368	HIS	0	0.024	-0.008	24.307	0.017	0.017	0.000	0.000	0.000	0.000
340	B	369	LEU	0	-0.054	-0.022	26.367	-0.002	-0.002	0.000	0.000	0.000	0.000
341	B	370	PHE	0	0.086	0.038	21.737	-0.001	-0.001	0.000	0.000	0.000	0.000
342	B	371	ASP	-1	-0.804	-0.872	25.563	0.032	0.032	0.000	0.000	0.000	0.000
343	B	372	GLU	-1	-0.742	-0.873	27.960	-0.004	-0.004	0.000	0.000	0.000	0.000
344	B	373	LEU	0	-0.040	-0.014	29.729	-0.001	-0.001	0.000	0.000	0.000	0.000
345	B	374	SER	0	-0.061	-0.076	28.466	0.004	0.004	0.000	0.000	0.000	0.000
346	B	375	SER	0	-0.013	-0.004	24.964	0.014	0.014	0.000	0.000	0.000	0.000
347	B	376	ALA	0	-0.029	-0.005	26.034	-0.001	-0.001	0.000	0.000	0.000	0.000
348	B	377	SER	0	-0.047	-0.012	28.605	-0.001	-0.001	0.000	0.000	0.000	0.000
349	B	378	GLY	0	-0.019	0.011	24.259	0.012	0.012	0.000	0.000	0.000	0.000
350	B	379	SER	0	-0.043	-0.067	21.565	-0.010	-0.010	0.000	0.000	0.000	0.000
351	B	380	LEU	0	-0.023	-0.002	17.978	-0.016	-0.016	0.000	0.000	0.000	0.000
352	B	381	ARG	1	0.825	0.890	22.219	-0.032	-0.032	0.000	0.000	0.000	0.000
353	B	382	ILE	0	0.006	0.021	18.356	-0.003	-0.003	0.000	0.000	0.000	0.000
354	B	383	THR	0	0.012	0.015	21.399	0.004	0.004	0.000	0.000	0.000	0.000
355	B	384	SER	0	0.050	0.058	20.303	-0.018	-0.018	0.000	0.000	0.000	0.000
356	B	385	TYR	0	0.017	-0.009	18.877	-0.034	-0.034	0.000	0.000	0.000	0.000
357	B	386	ASN	0	0.019	0.012	17.613	0.004	0.004	0.000	0.000	0.000	0.000
358	B	387	VAL	0	0.000	0.005	14.385	0.005	0.005	0.000	0.000	0.000	0.000
359	B	388	MET	0	0.011	0.015	10.873	-0.039	-0.039	0.000	0.000	0.000	0.000
360	B	389	ASP	-1	-0.872	-0.934	10.863	-0.461	-0.461	0.000	0.000	0.000	0.000
361	B	390	ILE	0	-0.057	-0.016	11.181	0.044	0.044	0.000	0.000	0.000	0.000
362	B	391	LEU	0	0.015	-0.019	9.136	0.098	0.098	0.000	0.000	0.000	0.000
363	B	392	MET	0	-0.011	-0.011	6.557	0.085	0.085	0.000	0.000	0.000	0.000
364	B	393	GLN	0	-0.031	-0.009	6.281	0.026	0.026	0.000	0.000	0.000	0.000
365	B	394	LEU	0	-0.057	-0.036	7.890	0.285	0.285	0.000	0.000	0.000	0.000
366	B	395	ALA	0	-0.009	0.007	3.336	0.179	0.403	0.014	-0.054	-0.184	0.000
367	B	396	GLY	0	0.004	0.019	3.046	-1.396	0.978	0.396	-1.394	-1.375	-0.011

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