FMO DATABASE

FMODB ID: 89LZY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5583726.97093
FMO2-HF: Nuclear repulsion	5440963.140375
FMO2-HF: Total energy	-142763.830555
FMO2-MP2: Total energy	-143175.787124

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.
-17.149	-15.234	11.582	-3.225	-10.27	-0.055

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 : -0.078 / q_NPA : -0.035

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	0.001	-0.016	2.933	-1.231	-1.779	1.917	1.279	-2.648	-0.004
4	B	4	ILE	0	0.005	0.000	3.749	-0.072	0.033	0.025	0.108	-0.238	0.000
5	B	5	ILE	0	-0.021	-0.012	6.787	-0.101	-0.101	0.000	0.000	0.000	0.000
6	B	6	LEU	0	0.018	0.012	10.073	0.045	0.045	0.000	0.000	0.000	0.000
7	B	7	ILE	0	0.000	-0.013	12.960	0.005	0.005	0.000	0.000	0.000	0.000
8	B	8	VAL	0	-0.025	-0.014	16.224	0.004	0.004	0.000	0.000	0.000	0.000
9	B	9	LEU	0	0.005	-0.006	19.374	0.009	0.009	0.000	0.000	0.000	0.000
10	B	10	ASP	-1	-0.796	-0.889	22.720	-0.167	-0.167	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.006	-0.007	24.764	0.010	0.010	0.000	0.000	0.000	0.000
12	B	12	LEU	0	-0.048	-0.012	24.272	0.012	0.012	0.000	0.000	0.000	0.000
13	B	13	GLY	0	0.050	0.028	27.979	-0.003	-0.003	0.000	0.000	0.000	0.000
14	B	14	ASP	-1	-0.860	-0.899	30.290	-0.086	-0.086	0.000	0.000	0.000	0.000
15	B	15	ARG	1	0.971	0.980	33.848	0.080	0.080	0.000	0.000	0.000	0.000
16	B	16	PRO	0	0.037	0.022	36.909	0.001	0.001	0.000	0.000	0.000	0.000
17	B	17	GLY	0	0.038	0.019	38.352	0.000	0.000	0.000	0.000	0.000	0.000
18	B	18	SER	0	0.008	-0.010	41.161	0.001	0.001	0.000	0.000	0.000	0.000
19	B	19	ASP	-1	-0.909	-0.954	41.525	-0.043	-0.043	0.000	0.000	0.000	0.000
20	B	20	LEU	0	-0.025	0.004	36.491	0.002	0.002	0.000	0.000	0.000	0.000
21	B	21	GLN	0	-0.051	-0.020	40.200	0.001	0.001	0.000	0.000	0.000	0.000
22	B	22	ASN	0	-0.030	-0.010	41.685	-0.001	-0.001	0.000	0.000	0.000	0.000
23	B	23	ARG	1	0.908	0.953	36.417	0.035	0.035	0.000	0.000	0.000	0.000
24	B	24	THR	0	0.009	-0.027	32.176	0.002	0.002	0.000	0.000	0.000	0.000
25	B	25	PRO	0	0.019	-0.014	32.401	0.004	0.004	0.000	0.000	0.000	0.000
26	B	26	LEU	0	0.005	0.021	26.567	0.004	0.004	0.000	0.000	0.000	0.000
27	B	27	GLN	0	0.026	0.005	30.547	0.007	0.007	0.000	0.000	0.000	0.000
28	B	28	ALA	0	-0.074	-0.035	32.787	0.006	0.006	0.000	0.000	0.000	0.000
29	B	29	ALA	0	-0.012	0.013	30.255	0.005	0.005	0.000	0.000	0.000	0.000
30	B	30	PHE	0	-0.027	-0.023	30.339	0.002	0.002	0.000	0.000	0.000	0.000
31	B	31	ARG	1	0.807	0.889	26.610	0.053	0.053	0.000	0.000	0.000	0.000
32	B	32	PRO	0	-0.008	0.005	26.299	0.001	0.001	0.000	0.000	0.000	0.000
33	B	33	ASN	0	0.007	-0.024	21.162	0.024	0.024	0.000	0.000	0.000	0.000
34	B	34	LEU	0	0.023	0.001	20.769	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	35	ASN	0	0.032	0.013	22.686	-0.016	-0.016	0.000	0.000	0.000	0.000
36	B	36	TRP	0	0.009	0.016	17.654	-0.006	-0.006	0.000	0.000	0.000	0.000
37	B	37	LEU	0	0.014	0.001	16.560	0.008	0.008	0.000	0.000	0.000	0.000
38	B	38	ALA	0	0.016	0.007	19.165	-0.008	-0.008	0.000	0.000	0.000	0.000
39	B	39	SER	0	-0.058	-0.029	21.031	0.002	0.002	0.000	0.000	0.000	0.000
40	B	40	HIS	1	0.811	0.896	17.931	-0.033	-0.033	0.000	0.000	0.000	0.000
41	B	41	GLY	0	0.073	0.038	16.382	0.006	0.006	0.000	0.000	0.000	0.000
42	B	42	ILE	0	-0.044	-0.002	14.717	0.012	0.012	0.000	0.000	0.000	0.000
43	B	43	ASN	0	-0.026	-0.056	18.180	-0.025	-0.025	0.000	0.000	0.000	0.000
44	B	44	GLY	0	0.036	0.016	21.091	0.000	0.000	0.000	0.000	0.000	0.000
45	B	45	ILE	0	-0.056	-0.024	23.407	0.004	0.004	0.000	0.000	0.000	0.000
46	B	46	MET	0	-0.014	0.013	20.682	-0.015	-0.015	0.000	0.000	0.000	0.000
47	B	47	HIS	0	-0.014	-0.025	23.430	0.029	0.029	0.000	0.000	0.000	0.000
48	B	48	PRO	0	0.054	0.004	24.524	-0.018	-0.018	0.000	0.000	0.000	0.000
49	B	49	ILE	0	0.003	0.021	24.325	0.003	0.003	0.000	0.000	0.000	0.000
50	B	58	ASP	-1	-0.843	-0.917	28.918	-0.170	-0.170	0.000	0.000	0.000	0.000
51	B	59	THR	0	-0.122	-0.071	24.461	-0.019	-0.019	0.000	0.000	0.000	0.000
52	B	60	SER	0	0.038	0.002	21.904	-0.008	-0.008	0.000	0.000	0.000	0.000
53	B	61	HIS	1	0.768	0.864	18.755	0.241	0.241	0.000	0.000	0.000	0.000
54	B	62	MET	0	0.020	0.019	18.666	-0.032	-0.032	0.000	0.000	0.000	0.000
55	B	63	SER	0	0.037	0.020	19.051	-0.043	-0.043	0.000	0.000	0.000	0.000
56	B	64	LEU	0	-0.012	0.002	16.837	-0.027	-0.027	0.000	0.000	0.000	0.000
57	B	65	LEU	0	-0.018	0.003	13.658	-0.055	-0.055	0.000	0.000	0.000	0.000
58	B	66	GLY	0	0.067	0.044	14.961	-0.062	-0.062	0.000	0.000	0.000	0.000
59	B	67	TYR	0	-0.111	-0.086	15.694	0.012	0.012	0.000	0.000	0.000	0.000
60	B	68	ASP	-1	-0.801	-0.914	19.894	-0.229	-0.229	0.000	0.000	0.000	0.000
61	B	69	PRO	0	0.039	0.002	23.178	0.008	0.008	0.000	0.000	0.000	0.000
62	B	70	LYS	1	0.896	0.954	25.579	0.195	0.195	0.000	0.000	0.000	0.000
63	B	71	VAL	0	-0.063	-0.028	25.097	0.013	0.013	0.000	0.000	0.000	0.000
64	B	72	TYR	0	0.018	0.002	21.294	-0.017	-0.017	0.000	0.000	0.000	0.000
65	B	73	TYR	0	-0.003	0.011	24.996	-0.002	-0.002	0.000	0.000	0.000	0.000
66	B	74	PRO	0	-0.021	-0.011	25.512	0.011	0.011	0.000	0.000	0.000	0.000
67	B	75	GLY	0	0.083	0.043	28.168	0.010	0.010	0.000	0.000	0.000	0.000
68	B	76	ARG	1	0.893	0.927	31.403	0.114	0.114	0.000	0.000	0.000	0.000
69	B	77	GLY	0	0.035	0.018	33.546	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	78	PRO	0	-0.007	0.000	29.510	0.000	0.000	0.000	0.000	0.000	0.000
71	B	79	PHE	0	-0.008	0.018	27.075	-0.011	-0.011	0.000	0.000	0.000	0.000
72	B	80	GLU	-1	-0.763	-0.860	30.106	-0.124	-0.124	0.000	0.000	0.000	0.000
73	B	81	ALA	0	0.064	0.023	31.135	-0.007	-0.007	0.000	0.000	0.000	0.000
74	B	82	LEU	0	-0.012	0.007	24.795	-0.004	-0.004	0.000	0.000	0.000	0.000
75	B	83	GLY	0	-0.021	-0.020	27.598	-0.003	-0.003	0.000	0.000	0.000	0.000
76	B	84	LEU	0	-0.083	-0.040	29.680	0.007	0.007	0.000	0.000	0.000	0.000
77	B	85	GLY	0	-0.019	-0.002	27.041	0.006	0.006	0.000	0.000	0.000	0.000
78	B	86	MET	0	-0.057	-0.005	27.247	-0.005	-0.005	0.000	0.000	0.000	0.000
79	B	87	ASP	-1	-0.845	-0.896	24.602	-0.233	-0.233	0.000	0.000	0.000	0.000
80	B	88	ILE	0	0.000	-0.001	25.900	0.013	0.013	0.000	0.000	0.000	0.000
81	B	89	ARG	1	0.902	0.944	23.709	0.211	0.211	0.000	0.000	0.000	0.000
82	B	90	PRO	0	-0.006	-0.005	23.614	0.013	0.013	0.000	0.000	0.000	0.000
83	B	91	GLY	0	-0.008	0.007	26.747	0.005	0.005	0.000	0.000	0.000	0.000
84	B	92	ASP	-1	-0.766	-0.848	29.607	-0.163	-0.163	0.000	0.000	0.000	0.000
85	B	93	LEU	0	-0.024	-0.011	31.761	-0.003	-0.003	0.000	0.000	0.000	0.000
86	B	94	ALA	0	-0.003	-0.005	32.753	0.003	0.003	0.000	0.000	0.000	0.000
87	B	95	PHE	0	0.019	-0.001	34.691	0.001	0.001	0.000	0.000	0.000	0.000
88	B	96	ARG	1	0.786	0.859	35.115	0.124	0.124	0.000	0.000	0.000	0.000
89	B	97	ALA	0	-0.002	-0.006	38.101	0.004	0.004	0.000	0.000	0.000	0.000
90	B	98	ASN	0	-0.062	-0.030	41.007	-0.005	-0.005	0.000	0.000	0.000	0.000
91	B	99	PHE	0	0.035	0.029	41.676	0.001	0.001	0.000	0.000	0.000	0.000
92	B	100	ALA	0	-0.044	-0.030	45.953	0.001	0.001	0.000	0.000	0.000	0.000
93	B	101	THR	0	-0.010	-0.034	49.469	0.001	0.001	0.000	0.000	0.000	0.000
94	B	102	ASN	0	-0.041	-0.023	53.197	0.003	0.003	0.000	0.000	0.000	0.000
95	B	103	ARG	1	0.933	0.970	54.945	0.047	0.047	0.000	0.000	0.000	0.000
96	B	104	ASP	-1	-0.883	-0.954	58.621	-0.043	-0.043	0.000	0.000	0.000	0.000
97	B	105	GLY	0	0.017	0.017	58.088	0.001	0.001	0.000	0.000	0.000	0.000
98	B	106	VAL	0	-0.018	-0.008	57.425	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	107	ILE	0	-0.012	-0.004	51.943	0.000	0.000	0.000	0.000	0.000	0.000
100	B	108	VAL	0	0.003	-0.007	55.036	0.001	0.001	0.000	0.000	0.000	0.000
101	B	109	ASP	-1	-0.774	-0.893	51.533	-0.060	-0.060	0.000	0.000	0.000	0.000
102	B	110	ARG	1	0.784	0.875	46.158	0.074	0.074	0.000	0.000	0.000	0.000
103	B	111	ARG	1	0.772	0.861	46.797	0.062	0.062	0.000	0.000	0.000	0.000
104	B	112	ALA	0	0.027	0.038	48.430	0.000	0.000	0.000	0.000	0.000	0.000
105	B	113	GLY	0	0.039	0.002	50.802	0.001	0.001	0.000	0.000	0.000	0.000
106	B	114	ARG	1	0.751	0.848	45.884	0.068	0.068	0.000	0.000	0.000	0.000
107	B	115	GLU	-1	-0.882	-0.940	46.952	-0.056	-0.056	0.000	0.000	0.000	0.000
108	B	116	ASN	0	-0.046	-0.037	41.367	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	117	LYS	1	0.973	0.988	44.574	0.048	0.048	0.000	0.000	0.000	0.000
110	B	118	GLY	0	0.057	0.021	45.123	0.002	0.002	0.000	0.000	0.000	0.000
111	B	119	ASN	0	0.029	0.025	42.823	0.003	0.003	0.000	0.000	0.000	0.000
112	B	120	GLU	-1	-0.936	-0.966	37.659	-0.093	-0.093	0.000	0.000	0.000	0.000
113	B	121	GLU	-1	-0.816	-0.902	41.060	-0.056	-0.056	0.000	0.000	0.000	0.000
114	B	122	LEU	0	-0.060	-0.023	43.174	0.001	0.001	0.000	0.000	0.000	0.000
115	B	123	ALA	0	0.020	0.006	39.250	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	124	ASP	-1	-0.797	-0.890	38.192	-0.096	-0.096	0.000	0.000	0.000	0.000
117	B	125	ALA	0	-0.004	0.000	40.665	0.000	0.000	0.000	0.000	0.000	0.000
118	B	126	ILE	0	0.019	0.018	41.882	0.002	0.002	0.000	0.000	0.000	0.000
119	B	127	SER	0	-0.048	-0.015	37.797	-0.006	-0.006	0.000	0.000	0.000	0.000
120	B	128	LEU	0	-0.011	0.009	39.713	0.001	0.001	0.000	0.000	0.000	0.000
121	B	129	ASP	-1	-0.786	-0.882	38.374	-0.107	-0.107	0.000	0.000	0.000	0.000
122	B	130	MET	0	-0.054	-0.027	41.188	0.004	0.004	0.000	0.000	0.000	0.000
123	B	131	GLY	0	0.007	0.009	43.152	0.000	0.000	0.000	0.000	0.000	0.000
124	B	132	GLU	-1	-0.890	-0.953	39.857	-0.092	-0.092	0.000	0.000	0.000	0.000
125	B	133	TYR	0	-0.044	-0.018	38.332	-0.005	-0.005	0.000	0.000	0.000	0.000
126	B	134	SER	0	-0.005	0.005	35.483	0.002	0.002	0.000	0.000	0.000	0.000
127	B	135	PHE	0	0.004	-0.008	36.826	-0.006	-0.006	0.000	0.000	0.000	0.000
128	B	136	ARG	1	0.803	0.864	33.480	0.115	0.115	0.000	0.000	0.000	0.000
129	B	137	VAL	0	0.007	0.010	36.040	-0.004	-0.004	0.000	0.000	0.000	0.000
130	B	138	LYS	1	0.837	0.907	33.798	0.105	0.105	0.000	0.000	0.000	0.000
131	B	139	SER	0	0.033	0.008	36.529	0.001	0.001	0.000	0.000	0.000	0.000
132	B	140	GLY	0	0.006	0.002	36.544	-0.006	-0.006	0.000	0.000	0.000	0.000
133	B	141	VAL	0	0.035	0.011	37.546	0.005	0.005	0.000	0.000	0.000	0.000
134	B	142	GLU	-1	-0.768	-0.842	39.812	-0.078	-0.078	0.000	0.000	0.000	0.000
135	B	143	HIS	0	0.064	0.041	43.134	0.001	0.001	0.000	0.000	0.000	0.000
136	B	144	ARG	1	0.778	0.874	38.556	0.089	0.089	0.000	0.000	0.000	0.000
137	B	145	ALA	0	0.046	0.026	38.408	0.001	0.001	0.000	0.000	0.000	0.000
138	B	146	ALA	0	-0.012	0.001	34.677	-0.002	-0.002	0.000	0.000	0.000	0.000
139	B	147	LEU	0	-0.007	0.007	36.684	0.002	0.002	0.000	0.000	0.000	0.000
140	B	148	VAL	0	0.002	-0.004	31.328	-0.004	-0.004	0.000	0.000	0.000	0.000
141	B	149	VAL	0	0.010	-0.002	34.517	0.007	0.007	0.000	0.000	0.000	0.000
142	B	150	SER	0	-0.005	-0.014	31.601	-0.006	-0.006	0.000	0.000	0.000	0.000
143	B	151	GLY	0	0.037	0.003	34.162	0.008	0.008	0.000	0.000	0.000	0.000
144	B	152	PRO	0	-0.017	0.005	35.556	-0.007	-0.007	0.000	0.000	0.000	0.000
145	B	153	ASP	-1	-0.920	-0.968	36.481	-0.115	-0.115	0.000	0.000	0.000	0.000
146	B	154	LEU	0	-0.021	0.017	35.525	0.005	0.005	0.000	0.000	0.000	0.000
147	B	155	SER	0	0.005	-0.011	36.784	-0.009	-0.009	0.000	0.000	0.000	0.000
148	B	156	ASP	-1	-0.803	-0.912	35.508	-0.133	-0.133	0.000	0.000	0.000	0.000
149	B	157	MET	0	-0.042	0.012	38.595	0.002	0.002	0.000	0.000	0.000	0.000
150	B	158	ILE	0	-0.028	-0.027	40.776	0.006	0.006	0.000	0.000	0.000	0.000
151	B	159	GLY	0	-0.033	-0.005	43.385	-0.002	-0.002	0.000	0.000	0.000	0.000
152	B	160	ASP	-1	-0.804	-0.900	43.277	-0.096	-0.096	0.000	0.000	0.000	0.000
153	B	161	SER	0	0.070	0.029	45.353	0.002	0.002	0.000	0.000	0.000	0.000
154	B	162	ASP	-1	-0.787	-0.872	45.611	-0.075	-0.075	0.000	0.000	0.000	0.000
155	B	163	PRO	0	0.022	0.028	47.609	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	164	HIS	0	-0.082	-0.071	44.482	0.003	0.003	0.000	0.000	0.000	0.000
157	B	165	ARG	1	0.864	0.927	49.543	0.059	0.059	0.000	0.000	0.000	0.000
158	B	166	GLU	-1	-0.727	-0.849	52.316	-0.062	-0.062	0.000	0.000	0.000	0.000
159	B	167	GLY	0	-0.044	-0.017	55.170	0.001	0.001	0.000	0.000	0.000	0.000
160	B	168	LEU	0	-0.009	0.002	54.707	0.001	0.001	0.000	0.000	0.000	0.000
161	B	169	PRO	0	0.040	0.027	55.796	0.000	0.000	0.000	0.000	0.000	0.000
162	B	170	PRO	0	-0.038	-0.020	51.144	-0.002	-0.002	0.000	0.000	0.000	0.000
163	B	171	GLU	-1	-0.923	-0.962	50.157	-0.063	-0.063	0.000	0.000	0.000	0.000
164	B	172	LYS	1	0.899	0.959	50.223	0.065	0.065	0.000	0.000	0.000	0.000
165	B	173	ILE	0	0.010	0.020	44.913	0.000	0.000	0.000	0.000	0.000	0.000
166	B	174	ARG	1	0.866	0.922	47.910	0.075	0.075	0.000	0.000	0.000	0.000
167	B	175	PRO	0	0.087	0.054	45.980	-0.003	-0.003	0.000	0.000	0.000	0.000
168	B	176	THR	0	-0.051	-0.039	43.735	0.004	0.004	0.000	0.000	0.000	0.000
169	B	177	ASP	-1	-0.792	-0.870	43.267	-0.094	-0.094	0.000	0.000	0.000	0.000
170	B	178	PRO	0	0.052	0.017	45.792	-0.002	-0.002	0.000	0.000	0.000	0.000
171	B	179	SER	0	-0.057	-0.041	41.226	-0.002	-0.002	0.000	0.000	0.000	0.000
172	B	180	GLY	0	0.029	0.013	42.409	-0.003	-0.003	0.000	0.000	0.000	0.000
173	B	181	ASP	-1	-0.916	-0.963	43.855	-0.075	-0.075	0.000	0.000	0.000	0.000
174	B	182	ARG	1	0.846	0.909	43.200	0.084	0.084	0.000	0.000	0.000	0.000
175	B	183	THR	0	0.056	0.031	40.441	-0.002	-0.002	0.000	0.000	0.000	0.000
176	B	184	ALA	0	0.003	-0.010	43.061	0.001	0.001	0.000	0.000	0.000	0.000
177	B	185	GLU	-1	-0.902	-0.925	46.109	-0.072	-0.072	0.000	0.000	0.000	0.000
178	B	186	VAL	0	0.017	0.012	42.184	0.002	0.002	0.000	0.000	0.000	0.000
179	B	187	MET	0	-0.022	-0.011	40.688	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	188	ASN	0	-0.092	-0.070	44.714	0.003	0.003	0.000	0.000	0.000	0.000
181	B	189	ALA	0	0.038	0.027	47.558	0.002	0.002	0.000	0.000	0.000	0.000
182	B	190	TYR	0	-0.009	-0.027	41.614	0.001	0.001	0.000	0.000	0.000	0.000
183	B	191	LEU	0	-0.029	-0.023	44.730	0.001	0.001	0.000	0.000	0.000	0.000
184	B	192	GLU	-1	-0.989	-0.979	47.378	-0.057	-0.057	0.000	0.000	0.000	0.000
185	B	193	GLU	-1	-0.742	-0.849	48.079	-0.060	-0.060	0.000	0.000	0.000	0.000
186	B	194	ALA	0	-0.020	-0.005	45.551	0.001	0.001	0.000	0.000	0.000	0.000
187	B	195	ARG	1	0.870	0.905	47.459	0.066	0.066	0.000	0.000	0.000	0.000
188	B	196	ARG	1	0.814	0.891	50.666	0.061	0.061	0.000	0.000	0.000	0.000
189	B	197	ILE	0	-0.018	-0.017	47.116	0.002	0.002	0.000	0.000	0.000	0.000
190	B	198	LEU	0	-0.024	-0.010	45.714	0.002	0.002	0.000	0.000	0.000	0.000
191	B	199	SER	0	-0.042	-0.033	49.759	0.002	0.002	0.000	0.000	0.000	0.000
192	B	200	ASP	-1	-0.883	-0.917	53.090	-0.047	-0.047	0.000	0.000	0.000	0.000
193	B	201	HIS	0	0.008	0.027	46.136	0.004	0.004	0.000	0.000	0.000	0.000
194	B	202	ARG	1	0.865	0.911	48.055	0.056	0.056	0.000	0.000	0.000	0.000
195	B	203	VAL	0	-0.007	0.010	47.395	0.002	0.002	0.000	0.000	0.000	0.000
196	B	204	ASN	0	0.000	-0.033	49.735	0.002	0.002	0.000	0.000	0.000	0.000
197	B	205	LYS	1	0.829	0.909	52.778	0.049	0.049	0.000	0.000	0.000	0.000
198	B	206	GLU	-1	-0.856	-0.942	53.806	-0.040	-0.040	0.000	0.000	0.000	0.000
199	B	207	ARG	1	0.791	0.895	47.538	0.063	0.063	0.000	0.000	0.000	0.000
200	B	208	VAL	0	0.036	0.018	54.591	0.001	0.001	0.000	0.000	0.000	0.000
201	B	209	LYS	1	0.897	0.970	57.898	0.039	0.039	0.000	0.000	0.000	0.000
202	B	210	ASN	0	-0.080	-0.050	56.693	0.003	0.003	0.000	0.000	0.000	0.000
203	B	211	GLY	0	0.003	0.015	58.612	0.000	0.000	0.000	0.000	0.000	0.000
204	B	212	ARG	1	0.781	0.899	53.039	0.045	0.045	0.000	0.000	0.000	0.000
205	B	213	LEU	0	0.005	0.008	53.550	0.001	0.001	0.000	0.000	0.000	0.000
206	B	214	PRO	0	-0.004	0.012	52.329	-0.002	-0.002	0.000	0.000	0.000	0.000
207	B	215	GLY	0	0.046	0.029	48.479	-0.001	-0.001	0.000	0.000	0.000	0.000
208	B	216	ASN	0	-0.028	-0.036	48.866	-0.002	-0.002	0.000	0.000	0.000	0.000
209	B	217	GLU	-1	-0.759	-0.833	49.355	-0.065	-0.065	0.000	0.000	0.000	0.000
210	B	218	LEU	0	0.027	0.008	41.829	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	219	LEU	0	-0.029	-0.002	45.982	0.000	0.000	0.000	0.000	0.000	0.000
212	B	220	VAL	0	0.042	0.018	41.015	-0.004	-0.004	0.000	0.000	0.000	0.000
213	B	221	ARG	1	0.884	0.931	40.155	0.099	0.099	0.000	0.000	0.000	0.000
214	B	222	SER	0	-0.083	-0.061	38.196	-0.006	-0.006	0.000	0.000	0.000	0.000
215	B	223	ALA	0	0.043	0.030	37.409	-0.006	-0.006	0.000	0.000	0.000	0.000
216	B	224	GLY	0	-0.001	-0.002	34.282	0.000	0.000	0.000	0.000	0.000	0.000
217	B	225	LYS	1	0.810	0.890	32.328	0.146	0.146	0.000	0.000	0.000	0.000
218	B	226	VAL	0	-0.028	0.003	26.649	-0.006	-0.006	0.000	0.000	0.000	0.000
219	B	227	PRO	0	0.037	0.008	27.073	-0.003	-0.003	0.000	0.000	0.000	0.000
220	B	228	ALA	0	0.020	0.006	25.770	-0.011	-0.011	0.000	0.000	0.000	0.000
221	B	229	ILE	0	-0.019	-0.002	20.637	-0.010	-0.010	0.000	0.000	0.000	0.000
222	B	230	PRO	0	-0.023	-0.007	18.416	-0.004	-0.004	0.000	0.000	0.000	0.000
223	B	231	SER	0	0.024	-0.005	15.640	-0.034	-0.034	0.000	0.000	0.000	0.000
224	B	232	PHE	0	0.059	0.008	8.554	0.022	0.022	0.000	0.000	0.000	0.000
225	B	233	THR	0	-0.038	-0.018	10.505	-0.040	-0.040	0.000	0.000	0.000	0.000
226	B	234	GLU	-1	-0.797	-0.849	12.220	-0.482	-0.482	0.000	0.000	0.000	0.000
227	B	235	LYS	1	0.820	0.931	14.923	0.487	0.487	0.000	0.000	0.000	0.000
228	B	236	ASN	0	-0.010	-0.024	10.671	0.090	0.090	0.000	0.000	0.000	0.000
229	B	237	ARG	1	0.838	0.920	9.582	0.524	0.524	0.000	0.000	0.000	0.000
230	B	238	MET	0	0.043	0.038	5.430	-0.280	-0.280	0.000	0.000	0.000	0.000
231	B	239	LYS	1	0.880	0.955	6.165	1.479	1.479	0.000	0.000	0.000	0.000
232	B	240	GLY	0	0.024	0.008	6.664	-0.220	-0.220	0.000	0.000	0.000	0.000
233	B	241	ALA	0	0.011	-0.004	9.191	0.113	0.113	0.000	0.000	0.000	0.000
234	B	242	CYS	0	-0.060	-0.037	11.388	-0.011	-0.011	0.000	0.000	0.000	0.000
235	B	243	VAL	0	0.049	0.043	13.225	0.039	0.039	0.000	0.000	0.000	0.000
236	B	244	VAL	0	-0.042	-0.025	15.873	0.027	0.027	0.000	0.000	0.000	0.000
237	B	245	GLY	0	0.112	0.051	19.357	0.001	0.001	0.000	0.000	0.000	0.000
238	B	246	SER	0	-0.109	-0.031	22.906	0.019	0.019	0.000	0.000	0.000	0.000
239	B	247	PRO	0	0.042	0.013	24.076	-0.011	-0.011	0.000	0.000	0.000	0.000
240	B	248	TRP	0	0.111	0.060	24.602	-0.010	-0.010	0.000	0.000	0.000	0.000
241	B	249	LEU	0	-0.027	-0.002	19.792	-0.022	-0.022	0.000	0.000	0.000	0.000
242	B	250	LYS	1	0.832	0.894	19.913	0.204	0.204	0.000	0.000	0.000	0.000
243	B	251	GLY	0	0.035	0.012	20.919	-0.012	-0.012	0.000	0.000	0.000	0.000
244	B	252	LEU	0	0.006	-0.012	19.378	-0.014	-0.014	0.000	0.000	0.000	0.000
245	B	254	ARG	1	0.840	0.898	17.281	0.197	0.197	0.000	0.000	0.000	0.000
246	B	255	LEU	0	-0.015	0.007	19.715	-0.011	-0.011	0.000	0.000	0.000	0.000
247	B	256	LEU	0	-0.044	-0.020	16.041	-0.008	-0.008	0.000	0.000	0.000	0.000
248	B	257	ARG	1	0.828	0.877	15.639	0.384	0.384	0.000	0.000	0.000	0.000
249	B	258	MET	0	-0.031	0.012	11.630	-0.039	-0.039	0.000	0.000	0.000	0.000
250	B	259	ASP	-1	-0.797	-0.878	11.727	-0.569	-0.569	0.000	0.000	0.000	0.000
251	B	260	VAL	0	-0.054	-0.037	14.096	-0.009	-0.009	0.000	0.000	0.000	0.000
252	B	261	PHE	0	0.011	-0.009	12.173	0.038	0.038	0.000	0.000	0.000	0.000
253	B	262	ASP	-1	-0.835	-0.910	17.102	-0.169	-0.169	0.000	0.000	0.000	0.000
254	B	263	VAL	0	-0.014	-0.003	18.053	0.016	0.016	0.000	0.000	0.000	0.000
255	B	264	PRO	0	0.025	0.023	20.836	0.004	0.004	0.000	0.000	0.000	0.000
256	B	265	GLY	0	0.050	0.014	24.540	0.007	0.007	0.000	0.000	0.000	0.000
257	B	266	ALA	0	0.000	0.010	23.697	0.005	0.005	0.000	0.000	0.000	0.000
258	B	267	THR	0	-0.059	-0.040	25.824	0.010	0.010	0.000	0.000	0.000	0.000
259	B	268	GLY	0	0.044	0.023	27.859	-0.001	-0.001	0.000	0.000	0.000	0.000
260	B	269	THR	0	-0.034	-0.033	29.222	-0.007	-0.007	0.000	0.000	0.000	0.000
261	B	270	VAL	0	-0.012	0.012	29.638	-0.004	-0.004	0.000	0.000	0.000	0.000
262	B	271	GLY	0	0.070	0.041	27.387	-0.003	-0.003	0.000	0.000	0.000	0.000
263	B	272	SER	0	-0.019	-0.007	27.424	0.008	0.008	0.000	0.000	0.000	0.000
264	B	273	ASN	0	0.011	-0.005	22.970	0.011	0.011	0.000	0.000	0.000	0.000
265	B	274	TYR	0	0.000	-0.024	22.157	-0.012	-0.012	0.000	0.000	0.000	0.000
266	B	275	ARG	1	0.813	0.894	20.416	-0.027	-0.027	0.000	0.000	0.000	0.000
267	B	276	GLY	0	0.074	0.044	19.240	0.001	0.001	0.000	0.000	0.000	0.000
268	B	277	LYS	1	0.776	0.872	17.774	0.190	0.190	0.000	0.000	0.000	0.000
269	B	278	ILE	0	0.010	0.012	15.721	-0.032	-0.032	0.000	0.000	0.000	0.000
270	B	279	GLU	-1	-0.805	-0.904	14.469	0.002	0.002	0.000	0.000	0.000	0.000
271	B	280	LYS	1	0.857	0.931	12.779	0.222	0.222	0.000	0.000	0.000	0.000
272	B	281	ALA	0	0.015	-0.004	11.607	-0.047	-0.047	0.000	0.000	0.000	0.000
273	B	282	VAL	0	0.021	0.009	9.826	-0.041	-0.041	0.000	0.000	0.000	0.000
274	B	283	ASP	-1	-0.880	-0.909	9.437	-0.047	-0.047	0.000	0.000	0.000	0.000
275	B	284	LEU	0	-0.029	-0.005	8.866	0.022	0.022	0.000	0.000	0.000	0.000
276	B	285	THR	0	-0.044	-0.027	5.277	-0.146	-0.146	0.000	0.000	0.000	0.000
277	B	286	SER	0	-0.060	-0.030	4.363	-0.128	-0.051	-0.001	-0.012	-0.064	0.000
278	B	287	SER	0	-0.033	-0.035	6.127	0.059	0.059	0.000	0.000	0.000	0.000
279	B	288	HIS	0	-0.080	-0.050	4.830	0.041	0.041	0.000	0.000	0.000	0.000
280	B	289	ASP	-1	-0.774	-0.863	2.105	-8.479	-7.496	4.302	-2.274	-3.011	-0.011
281	B	290	PHE	0	0.016	-0.003	3.089	1.787	0.882	-0.002	1.099	-0.192	0.000
282	B	291	VAL	0	-0.014	-0.004	6.610	0.080	0.080	0.000	0.000	0.000	0.000
283	B	292	LEU	0	0.012	0.015	9.740	0.086	0.086	0.000	0.000	0.000	0.000
284	B	293	VAL	0	-0.007	-0.016	13.194	0.032	0.032	0.000	0.000	0.000	0.000
285	B	294	ASN	0	0.008	0.000	15.767	0.016	0.016	0.000	0.000	0.000	0.000
286	B	295	ILE	0	-0.044	-0.023	19.257	0.013	0.013	0.000	0.000	0.000	0.000
287	B	296	LYS	1	0.890	0.957	22.028	0.160	0.160	0.000	0.000	0.000	0.000
288	B	306	ASN	0	0.015	-0.002	39.010	-0.001	-0.001	0.000	0.000	0.000	0.000
289	B	307	TYR	0	0.025	-0.012	37.505	-0.003	-0.003	0.000	0.000	0.000	0.000
290	B	308	PRO	0	0.007	-0.003	36.626	-0.002	-0.002	0.000	0.000	0.000	0.000
291	B	309	LEU	0	0.055	0.043	35.335	0.000	0.000	0.000	0.000	0.000	0.000
292	B	310	LYS	1	0.854	0.900	33.115	0.086	0.086	0.000	0.000	0.000	0.000
293	B	311	ARG	1	0.849	0.918	31.848	0.033	0.033	0.000	0.000	0.000	0.000
294	B	312	ASP	-1	-0.827	-0.887	31.553	-0.040	-0.040	0.000	0.000	0.000	0.000
295	B	313	VAL	0	-0.018	-0.018	29.570	0.001	0.001	0.000	0.000	0.000	0.000
296	B	314	ILE	0	0.001	0.008	27.130	-0.005	-0.005	0.000	0.000	0.000	0.000
297	B	315	GLU	-1	-0.817	-0.913	26.905	-0.031	-0.031	0.000	0.000	0.000	0.000
298	B	316	ASP	-1	-0.895	-0.935	27.611	-0.040	-0.040	0.000	0.000	0.000	0.000
299	B	317	ILE	0	-0.002	-0.002	22.385	0.001	0.001	0.000	0.000	0.000	0.000
300	B	318	ASP	-1	-0.784	-0.882	22.668	-0.030	-0.030	0.000	0.000	0.000	0.000
301	B	319	ARG	1	0.844	0.897	23.088	0.040	0.040	0.000	0.000	0.000	0.000
302	B	320	ALA	0	-0.036	-0.011	21.229	0.011	0.011	0.000	0.000	0.000	0.000
303	B	321	MET	0	-0.007	-0.006	18.725	-0.001	-0.001	0.000	0.000	0.000	0.000
304	B	322	GLU	-1	-0.886	-0.925	18.451	0.076	0.076	0.000	0.000	0.000	0.000
305	B	323	PRO	0	0.069	0.035	15.882	0.020	0.020	0.000	0.000	0.000	0.000
306	B	324	LEU	0	0.000	0.010	13.389	0.040	0.040	0.000	0.000	0.000	0.000
307	B	325	LYS	1	0.797	0.905	14.427	-0.038	-0.038	0.000	0.000	0.000	0.000
308	B	326	SER	0	-0.089	-0.050	15.449	0.038	0.038	0.000	0.000	0.000	0.000
309	B	327	ILE	0	0.024	0.014	9.582	0.045	0.045	0.000	0.000	0.000	0.000
310	B	328	GLY	0	0.045	0.030	10.083	0.093	0.093	0.000	0.000	0.000	0.000
311	B	329	ASP	-1	-0.778	-0.878	10.305	0.909	0.909	0.000	0.000	0.000	0.000
312	B	330	HIS	1	0.801	0.874	5.669	-0.965	-0.965	0.000	0.000	0.000	0.000
313	B	331	ALA	0	0.011	0.006	5.415	0.938	0.938	0.000	0.000	0.000	0.000
314	B	332	VAL	0	-0.005	0.020	6.442	-0.164	-0.164	0.000	0.000	0.000	0.000
315	B	333	ILE	0	-0.009	-0.004	9.210	-0.066	-0.066	0.000	0.000	0.000	0.000
316	B	334	CYS	0	-0.059	-0.025	12.327	-0.013	-0.013	0.000	0.000	0.000	0.000
317	B	335	VAL	0	0.005	0.007	14.690	0.001	0.001	0.000	0.000	0.000	0.000
318	B	336	THR	0	0.037	-0.006	18.003	0.003	0.003	0.000	0.000	0.000	0.000
319	B	337	GLY	0	0.010	-0.002	20.652	0.007	0.007	0.000	0.000	0.000	0.000
320	B	338	ASP	-1	-0.781	-0.873	23.011	-0.221	-0.221	0.000	0.000	0.000	0.000
321	B	350	GLY	0	-0.055	-0.050	34.209	0.001	0.001	0.000	0.000	0.000	0.000
322	B	351	ASP	-1	-0.886	-0.933	29.913	-0.128	-0.128	0.000	0.000	0.000	0.000
323	B	352	PRO	0	-0.058	-0.017	28.105	-0.012	-0.012	0.000	0.000	0.000	0.000
324	B	353	VAL	0	-0.006	-0.004	24.562	0.011	0.011	0.000	0.000	0.000	0.000
325	B	354	PRO	0	-0.016	0.003	24.900	-0.010	-0.010	0.000	0.000	0.000	0.000
326	B	355	ILE	0	-0.038	-0.011	17.681	-0.015	-0.015	0.000	0.000	0.000	0.000
327	B	356	VAL	0	0.013	0.018	17.993	0.016	0.016	0.000	0.000	0.000	0.000
328	B	357	PHE	0	0.016	0.000	13.103	-0.037	-0.037	0.000	0.000	0.000	0.000
329	B	358	TYR	0	0.041	0.012	13.808	0.043	0.043	0.000	0.000	0.000	0.000
330	B	359	THR	0	0.009	-0.009	8.413	-0.023	-0.023	0.000	0.000	0.000	0.000
331	B	360	ASP	-1	-0.970	-0.995	10.928	0.362	0.362	0.000	0.000	0.000	0.000
332	B	361	GLY	0	0.018	0.028	11.170	-0.026	-0.026	0.000	0.000	0.000	0.000
333	B	362	VAL	0	-0.071	-0.025	12.162	-0.047	-0.047	0.000	0.000	0.000	0.000
334	B	363	MET	0	-0.020	-0.018	13.250	0.036	0.036	0.000	0.000	0.000	0.000
335	B	364	ASN	0	-0.045	-0.016	16.563	-0.026	-0.026	0.000	0.000	0.000	0.000
336	B	365	ASP	-1	-0.742	-0.844	18.805	-0.103	-0.103	0.000	0.000	0.000	0.000
337	B	366	GLY	0	0.003	0.009	21.561	0.003	0.003	0.000	0.000	0.000	0.000
338	B	367	VAL	0	-0.061	-0.009	23.769	0.007	0.007	0.000	0.000	0.000	0.000
339	B	368	HIS	0	0.029	0.022	23.865	0.006	0.006	0.000	0.000	0.000	0.000
340	B	369	LEU	0	-0.046	-0.023	25.987	0.007	0.007	0.000	0.000	0.000	0.000
341	B	370	PHE	0	0.067	0.031	22.164	-0.006	-0.006	0.000	0.000	0.000	0.000
342	B	371	ASP	-1	-0.757	-0.854	25.887	-0.061	-0.061	0.000	0.000	0.000	0.000
343	B	372	GLU	-1	-0.738	-0.856	28.104	-0.098	-0.098	0.000	0.000	0.000	0.000
344	B	373	LEU	0	-0.065	-0.019	29.916	-0.002	-0.002	0.000	0.000	0.000	0.000
345	B	374	SER	0	-0.035	-0.047	28.687	0.003	0.003	0.000	0.000	0.000	0.000
346	B	375	SER	0	-0.010	-0.030	24.633	0.001	0.001	0.000	0.000	0.000	0.000
347	B	376	ALA	0	-0.021	0.003	25.986	-0.009	-0.009	0.000	0.000	0.000	0.000
348	B	377	SER	0	-0.066	-0.024	28.486	0.003	0.003	0.000	0.000	0.000	0.000
349	B	378	GLY	0	0.001	0.008	24.100	0.006	0.006	0.000	0.000	0.000	0.000
350	B	379	SER	0	-0.049	-0.048	20.766	-0.009	-0.009	0.000	0.000	0.000	0.000
351	B	380	LEU	0	-0.005	0.002	17.585	-0.009	-0.009	0.000	0.000	0.000	0.000
352	B	381	ARG	1	0.823	0.883	21.964	0.137	0.137	0.000	0.000	0.000	0.000
353	B	382	ILE	0	0.018	0.025	18.504	-0.003	-0.003	0.000	0.000	0.000	0.000
354	B	383	THR	0	0.034	0.027	22.066	0.017	0.017	0.000	0.000	0.000	0.000
355	B	384	SER	0	0.008	-0.021	20.464	-0.015	-0.015	0.000	0.000	0.000	0.000
356	B	385	TYR	0	-0.029	-0.015	18.787	-0.031	-0.031	0.000	0.000	0.000	0.000
357	B	386	ASN	0	0.027	0.012	17.189	-0.007	-0.007	0.000	0.000	0.000	0.000
358	B	387	VAL	0	-0.009	0.000	14.653	-0.035	-0.035	0.000	0.000	0.000	0.000
359	B	388	MET	0	0.005	0.012	11.257	-0.103	-0.103	0.000	0.000	0.000	0.000
360	B	389	ASP	-1	-0.874	-0.936	10.937	-0.676	-0.676	0.000	0.000	0.000	0.000
361	B	390	ILE	0	-0.029	-0.014	11.104	-0.099	-0.099	0.000	0.000	0.000	0.000
362	B	391	LEU	0	0.007	-0.006	9.270	-0.043	-0.043	0.000	0.000	0.000	0.000
363	B	392	MET	0	-0.002	-0.009	6.437	-0.113	-0.113	0.000	0.000	0.000	0.000
364	B	393	GLN	0	-0.040	-0.015	6.222	-0.386	-0.386	0.000	0.000	0.000	0.000
365	B	394	LEU	0	-0.044	-0.028	7.201	-0.032	-0.032	0.000	0.000	0.000	0.000
366	B	395	ALA	0	-0.006	0.007	3.167	-0.062	0.368	0.040	-0.176	-0.293	0.000
367	B	396	GLY	0	-0.017	0.001	2.134	-9.855	-8.082	5.301	-3.249	-3.824	-0.040

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