FMO DATABASE

FMODB ID: QVZVY

Calculation Name: 4XFQ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XFQ

Chain ID: B

ChEMBL ID:

UniProt ID: K4L9I6

Base Structure: X-ray

Registration Date: 2023-09-23

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	298
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3977973.802247
FMO2-HF: Nuclear repulsion	3862475.523036
FMO2-HF: Total energy	-115498.279211
FMO2-MP2: Total energy	-115828.486793

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:ALA)

Summations of interaction energy for fragment #1(B:1:ALA)

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.
-2.598	1.631	0.357	-2.397	-2.188	-0.002

Interaction energy analysis for fragmet #1(B:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.020

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	LEU	0	0.009	0.003	3.871	-1.326	1.240	-0.017	-1.506	-1.043	0.007
4	B	4	ARG	1	0.904	0.964	7.093	1.265	1.265	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.845	0.945	10.327	0.455	0.455	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.071	-0.041	8.007	0.012	0.012	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.053	0.026	14.139	0.067	0.067	0.000	0.000	0.000	0.000
8	B	8	GLN	0	-0.038	-0.022	16.309	-0.020	-0.020	0.000	0.000	0.000	0.000
9	B	9	PRO	0	0.008	-0.008	16.685	0.019	0.019	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.053	0.009	19.584	0.016	0.016	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.027	0.030	22.976	0.020	0.020	0.000	0.000	0.000	0.000
12	B	12	VAL	0	-0.050	-0.033	24.295	0.017	0.017	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.035	0.008	25.608	0.014	0.014	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.855	-0.914	24.733	-0.201	-0.201	0.000	0.000	0.000	0.000
15	B	15	LYS	1	0.844	0.922	28.842	0.117	0.117	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.039	-0.004	30.653	0.012	0.012	0.000	0.000	0.000	0.000
17	B	17	ILE	0	-0.022	0.010	30.103	0.004	0.004	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.008	-0.003	33.672	0.005	0.005	0.000	0.000	0.000	0.000
19	B	19	ARG	1	0.854	0.896	37.367	0.089	0.089	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.033	-0.027	39.535	0.005	0.005	0.000	0.000	0.000	0.000
21	B	21	CYS	0	-0.011	0.017	41.944	-0.004	-0.004	0.000	0.000	0.000	0.000
22	B	22	TYR	0	0.051	0.017	44.942	0.004	0.004	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.006	0.013	48.300	0.000	0.000	0.000	0.000	0.000	0.000
24	B	24	ASN	0	-0.020	-0.018	49.498	-0.001	-0.001	0.000	0.000	0.000	0.000
25	B	25	MET	0	-0.041	0.017	44.994	-0.005	-0.005	0.000	0.000	0.000	0.000
26	B	26	ALA	0	0.020	-0.018	42.425	0.002	0.002	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.046	-0.012	38.509	-0.003	-0.003	0.000	0.000	0.000	0.000
28	B	28	ASN	0	-0.023	-0.019	34.720	0.001	0.001	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.024	0.002	36.729	0.004	0.004	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.037	-0.013	31.608	-0.006	-0.006	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.014	-0.016	35.317	0.005	0.005	0.000	0.000	0.000	0.000
32	B	32	LEU	0	-0.005	-0.011	32.870	-0.004	-0.004	0.000	0.000	0.000	0.000
33	B	33	GLY	0	0.068	0.034	36.962	0.004	0.004	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.839	-0.898	39.792	-0.054	-0.054	0.000	0.000	0.000	0.000
35	B	35	THR	0	-0.019	-0.014	40.941	0.003	0.003	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.011	-0.007	39.229	-0.005	-0.005	0.000	0.000	0.000	0.000
37	B	37	MET	0	-0.018	0.017	37.014	0.005	0.005	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.019	-0.002	37.828	-0.005	-0.005	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.049	0.029	37.335	0.005	0.005	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.840	0.887	40.036	0.065	0.065	0.000	0.000	0.000	0.000
41	B	41	HIS	0	0.056	0.028	42.101	0.003	0.003	0.000	0.000	0.000	0.000
42	B	42	VAL	0	-0.032	-0.019	43.038	0.002	0.002	0.000	0.000	0.000	0.000
43	B	43	ILE	0	-0.025	-0.017	44.843	0.002	0.002	0.000	0.000	0.000	0.000
44	B	44	ALA	0	0.000	0.013	47.316	0.003	0.003	0.000	0.000	0.000	0.000
45	B	45	SER	0	-0.040	-0.023	49.034	0.000	0.000	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.018	-0.002	49.505	-0.002	-0.002	0.000	0.000	0.000	0.000
47	B	47	THR	0	-0.045	-0.024	50.483	0.002	0.002	0.000	0.000	0.000	0.000
48	B	48	THR	0	0.016	0.012	51.391	0.003	0.003	0.000	0.000	0.000	0.000
49	B	49	SER	0	0.008	-0.002	51.440	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	50	THR	0	0.007	0.002	50.467	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	51	ILE	0	-0.069	-0.030	47.122	0.002	0.002	0.000	0.000	0.000	0.000
52	B	52	ASP	-1	-0.828	-0.900	50.396	-0.046	-0.046	0.000	0.000	0.000	0.000
53	B	53	TYR	0	-0.008	-0.048	45.198	0.000	0.000	0.000	0.000	0.000	0.000
54	B	54	ASP	-1	-0.886	-0.942	50.506	-0.050	-0.050	0.000	0.000	0.000	0.000
55	B	55	TYR	0	-0.011	-0.002	52.880	0.001	0.001	0.000	0.000	0.000	0.000
56	B	56	ALA	0	0.021	0.018	51.620	0.001	0.001	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.032	-0.026	49.908	0.000	0.000	0.000	0.000	0.000	0.000
58	B	58	SER	0	-0.102	-0.064	52.912	0.002	0.002	0.000	0.000	0.000	0.000
59	B	59	VAL	0	-0.021	-0.005	56.169	0.002	0.002	0.000	0.000	0.000	0.000
60	B	60	LEU	0	-0.036	0.008	50.232	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	61	ARG	1	0.864	0.911	54.288	0.043	0.043	0.000	0.000	0.000	0.000
62	B	62	LEU	0	0.052	0.011	51.605	-0.002	-0.002	0.000	0.000	0.000	0.000
63	B	63	HIS	0	0.024	0.020	51.801	0.000	0.000	0.000	0.000	0.000	0.000
64	B	64	ASN	0	-0.015	-0.002	52.815	0.001	0.001	0.000	0.000	0.000	0.000
65	B	65	PHE	0	0.035	0.014	45.569	-0.002	-0.002	0.000	0.000	0.000	0.000
66	B	66	SER	0	-0.068	-0.032	46.925	0.002	0.002	0.000	0.000	0.000	0.000
67	B	67	ILE	0	0.000	0.009	41.981	-0.003	-0.003	0.000	0.000	0.000	0.000
68	B	68	SER	0	-0.012	-0.006	41.644	0.003	0.003	0.000	0.000	0.000	0.000
69	B	69	SER	0	0.035	0.030	36.741	-0.006	-0.006	0.000	0.000	0.000	0.000
70	B	70	GLY	0	0.031	0.017	37.964	0.002	0.002	0.000	0.000	0.000	0.000
71	B	71	ASN	0	-0.015	-0.015	38.990	0.001	0.001	0.000	0.000	0.000	0.000
72	B	72	VAL	0	-0.011	0.009	41.670	0.005	0.005	0.000	0.000	0.000	0.000
73	B	73	PHE	0	0.027	0.005	42.823	-0.003	-0.003	0.000	0.000	0.000	0.000
74	B	74	LEU	0	-0.032	-0.008	40.895	0.002	0.002	0.000	0.000	0.000	0.000
75	B	75	GLY	0	-0.003	0.003	45.583	0.000	0.000	0.000	0.000	0.000	0.000
76	B	76	VAL	0	0.005	-0.008	47.176	0.000	0.000	0.000	0.000	0.000	0.000
77	B	77	VAL	0	-0.046	-0.023	49.088	0.002	0.002	0.000	0.000	0.000	0.000
78	B	78	GLY	0	-0.004	-0.004	49.549	0.003	0.003	0.000	0.000	0.000	0.000
79	B	79	VAL	0	-0.008	-0.002	47.459	-0.003	-0.003	0.000	0.000	0.000	0.000
80	B	80	THR	0	-0.028	-0.005	46.818	0.003	0.003	0.000	0.000	0.000	0.000
81	B	81	MET	0	0.036	0.048	46.266	-0.005	-0.005	0.000	0.000	0.000	0.000
82	B	82	ARG	1	0.776	0.854	38.973	0.068	0.068	0.000	0.000	0.000	0.000
83	B	83	GLY	0	0.043	0.032	41.997	-0.004	-0.004	0.000	0.000	0.000	0.000
84	B	84	ALA	0	0.039	0.014	39.876	0.002	0.002	0.000	0.000	0.000	0.000
85	B	85	LEU	0	-0.052	-0.009	37.194	-0.004	-0.004	0.000	0.000	0.000	0.000
86	B	86	LEU	0	-0.003	-0.004	41.445	0.005	0.005	0.000	0.000	0.000	0.000
87	B	87	GLN	0	0.035	0.010	41.928	-0.006	-0.006	0.000	0.000	0.000	0.000
88	B	88	ILE	0	-0.018	-0.009	43.190	0.005	0.005	0.000	0.000	0.000	0.000
89	B	89	LYS	1	0.869	0.932	43.924	0.047	0.047	0.000	0.000	0.000	0.000
90	B	90	VAL	0	0.031	0.001	43.169	0.001	0.001	0.000	0.000	0.000	0.000
91	B	91	ASN	0	0.016	0.005	46.403	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	92	GLN	0	-0.057	-0.036	43.788	0.001	0.001	0.000	0.000	0.000	0.000
93	B	93	ASN	0	0.017	0.006	39.839	-0.002	-0.002	0.000	0.000	0.000	0.000
94	B	94	ASN	0	0.009	0.006	34.809	0.003	0.003	0.000	0.000	0.000	0.000
95	B	95	VAL	0	-0.025	-0.018	37.629	0.000	0.000	0.000	0.000	0.000	0.000
96	B	96	HIS	0	0.027	0.020	32.723	-0.002	-0.002	0.000	0.000	0.000	0.000
97	B	97	THR	0	-0.003	-0.005	32.629	-0.007	-0.007	0.000	0.000	0.000	0.000
98	B	98	PRO	0	-0.005	0.014	29.180	0.005	0.005	0.000	0.000	0.000	0.000
99	B	99	LYS	1	0.944	0.967	28.887	0.062	0.062	0.000	0.000	0.000	0.000
100	B	100	TYR	0	-0.020	-0.007	29.323	-0.009	-0.009	0.000	0.000	0.000	0.000
101	B	101	THR	0	0.010	-0.002	29.542	0.006	0.006	0.000	0.000	0.000	0.000
102	B	102	TYR	0	-0.006	-0.002	31.078	-0.008	-0.008	0.000	0.000	0.000	0.000
103	B	103	ARG	1	0.771	0.853	25.052	0.119	0.119	0.000	0.000	0.000	0.000
104	B	104	THR	0	0.005	-0.008	30.084	-0.008	-0.008	0.000	0.000	0.000	0.000
105	B	105	VAL	0	-0.062	-0.020	25.888	0.004	0.004	0.000	0.000	0.000	0.000
106	B	106	ARG	1	0.949	0.963	27.377	0.075	0.075	0.000	0.000	0.000	0.000
107	B	107	PRO	0	0.010	-0.010	26.437	-0.012	-0.012	0.000	0.000	0.000	0.000
108	B	108	GLY	0	0.028	0.024	23.128	0.011	0.011	0.000	0.000	0.000	0.000
109	B	109	GLU	-1	-0.775	-0.868	21.611	-0.136	-0.136	0.000	0.000	0.000	0.000
110	B	110	SER	0	-0.023	-0.043	17.624	-0.003	-0.003	0.000	0.000	0.000	0.000
111	B	111	PHE	0	-0.029	-0.005	20.585	0.019	0.019	0.000	0.000	0.000	0.000
112	B	112	ASN	0	-0.036	-0.018	18.992	-0.070	-0.070	0.000	0.000	0.000	0.000
113	B	113	ILE	0	0.022	0.017	21.724	0.031	0.031	0.000	0.000	0.000	0.000
114	B	114	LEU	0	0.001	-0.006	23.558	-0.026	-0.026	0.000	0.000	0.000	0.000
115	B	115	ALA	0	0.036	0.029	25.934	0.018	0.018	0.000	0.000	0.000	0.000
116	B	116	CYS	0	-0.064	-0.032	28.080	-0.005	-0.005	0.000	0.000	0.000	0.000
117	B	117	TYR	0	0.020	0.014	30.217	0.004	0.004	0.000	0.000	0.000	0.000
118	B	118	ASP	-1	-0.825	-0.900	34.489	-0.106	-0.106	0.000	0.000	0.000	0.000
119	B	119	GLY	0	0.031	0.016	36.196	0.007	0.007	0.000	0.000	0.000	0.000
120	B	120	ALA	0	-0.051	-0.017	32.912	0.002	0.002	0.000	0.000	0.000	0.000
121	B	121	ALA	0	0.026	-0.004	27.578	-0.003	-0.003	0.000	0.000	0.000	0.000
122	B	122	ALA	0	-0.030	-0.012	28.572	0.004	0.004	0.000	0.000	0.000	0.000
123	B	123	GLY	0	-0.004	0.001	24.424	-0.012	-0.012	0.000	0.000	0.000	0.000
124	B	124	VAL	0	-0.025	-0.009	19.828	0.015	0.015	0.000	0.000	0.000	0.000
125	B	125	TYR	0	0.000	0.002	19.352	-0.037	-0.037	0.000	0.000	0.000	0.000
126	B	126	GLY	0	0.043	0.024	18.189	0.029	0.029	0.000	0.000	0.000	0.000
127	B	127	VAL	0	-0.028	-0.018	19.206	-0.006	-0.006	0.000	0.000	0.000	0.000
128	B	128	ASN	0	-0.082	-0.080	19.639	0.004	0.004	0.000	0.000	0.000	0.000
129	B	129	MET	0	-0.010	0.044	22.056	0.004	0.004	0.000	0.000	0.000	0.000
130	B	130	ARG	1	0.855	0.904	25.424	0.152	0.152	0.000	0.000	0.000	0.000
131	B	131	SER	0	0.027	-0.003	26.833	0.005	0.005	0.000	0.000	0.000	0.000
132	B	132	ASN	0	-0.062	-0.011	29.287	0.001	0.001	0.000	0.000	0.000	0.000
133	B	133	TYR	0	0.022	-0.002	30.531	0.003	0.003	0.000	0.000	0.000	0.000
134	B	134	THR	0	0.040	0.023	29.821	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	135	ILE	0	-0.025	-0.016	25.784	-0.009	-0.009	0.000	0.000	0.000	0.000
136	B	136	ARG	1	0.824	0.895	20.206	0.261	0.261	0.000	0.000	0.000	0.000
137	B	137	GLY	0	0.017	0.014	24.176	-0.025	-0.025	0.000	0.000	0.000	0.000
138	B	138	SER	0	-0.013	-0.018	25.774	0.003	0.003	0.000	0.000	0.000	0.000
139	B	139	PHE	0	-0.030	-0.020	27.436	-0.006	-0.006	0.000	0.000	0.000	0.000
140	B	140	ILE	0	0.058	0.040	30.859	0.003	0.003	0.000	0.000	0.000	0.000
141	B	141	ASN	0	0.037	-0.001	34.282	0.003	0.003	0.000	0.000	0.000	0.000
142	B	142	GLY	0	0.058	0.025	36.931	-0.002	-0.002	0.000	0.000	0.000	0.000
143	B	143	ALA	0	-0.006	0.014	32.373	0.000	0.000	0.000	0.000	0.000	0.000
144	B	144	CYS	0	-0.028	0.002	33.557	-0.005	-0.005	0.000	0.000	0.000	0.000
145	B	145	GLY	0	0.034	0.002	35.164	0.002	0.002	0.000	0.000	0.000	0.000
146	B	146	SER	0	-0.044	-0.025	29.658	-0.004	-0.004	0.000	0.000	0.000	0.000
147	B	147	PRO	0	0.001	0.013	28.782	0.001	0.001	0.000	0.000	0.000	0.000
148	B	148	GLY	0	0.010	-0.008	26.203	-0.018	-0.018	0.000	0.000	0.000	0.000
149	B	149	TYR	0	-0.025	-0.033	21.266	0.021	0.021	0.000	0.000	0.000	0.000
150	B	150	ASN	0	0.024	0.010	20.920	-0.048	-0.048	0.000	0.000	0.000	0.000
151	B	151	ILE	0	-0.031	-0.010	20.471	0.018	0.018	0.000	0.000	0.000	0.000
152	B	152	ASN	0	-0.003	-0.003	20.471	-0.006	-0.006	0.000	0.000	0.000	0.000
153	B	153	ASN	0	-0.008	-0.016	21.687	0.015	0.015	0.000	0.000	0.000	0.000
154	B	154	GLY	0	0.009	0.008	23.114	0.010	0.010	0.000	0.000	0.000	0.000
155	B	155	THR	0	-0.044	-0.014	25.046	0.007	0.007	0.000	0.000	0.000	0.000
156	B	156	VAL	0	-0.012	-0.014	25.112	-0.012	-0.012	0.000	0.000	0.000	0.000
157	B	157	GLU	-1	-0.813	-0.888	25.181	-0.102	-0.102	0.000	0.000	0.000	0.000
158	B	158	PHE	0	0.016	-0.006	26.807	-0.015	-0.015	0.000	0.000	0.000	0.000
159	B	159	CYS	0	0.002	0.003	26.771	0.005	0.005	0.000	0.000	0.000	0.000
160	B	160	TYR	0	-0.034	0.000	28.564	0.002	0.002	0.000	0.000	0.000	0.000
161	B	161	LEU	0	0.023	0.020	30.449	-0.004	-0.004	0.000	0.000	0.000	0.000
162	B	162	HIS	0	0.023	0.025	31.389	0.003	0.003	0.000	0.000	0.000	0.000
163	B	163	GLN	0	-0.047	-0.043	33.106	0.007	0.007	0.000	0.000	0.000	0.000
164	B	164	LEU	0	0.024	0.013	35.700	0.003	0.003	0.000	0.000	0.000	0.000
165	B	165	GLU	-1	-0.885	-0.940	33.411	-0.147	-0.147	0.000	0.000	0.000	0.000
166	B	166	LEU	0	0.013	0.014	34.998	0.008	0.008	0.000	0.000	0.000	0.000
167	B	167	GLY	0	0.011	-0.003	36.194	-0.005	-0.005	0.000	0.000	0.000	0.000
168	B	168	SER	0	-0.087	-0.064	33.229	0.001	0.001	0.000	0.000	0.000	0.000
169	B	169	GLY	0	0.006	0.017	32.857	-0.007	-0.007	0.000	0.000	0.000	0.000
170	B	170	CYS	0	-0.098	-0.039	30.191	-0.011	-0.011	0.000	0.000	0.000	0.000
171	B	171	HIS	0	-0.012	-0.026	29.294	0.001	0.001	0.000	0.000	0.000	0.000
172	B	172	VAL	0	0.043	0.015	31.067	-0.003	-0.003	0.000	0.000	0.000	0.000
173	B	173	GLY	0	0.088	0.029	33.083	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	174	SER	0	0.001	0.005	33.953	0.004	0.004	0.000	0.000	0.000	0.000
175	B	175	ASP	-1	-0.782	-0.866	32.982	-0.091	-0.091	0.000	0.000	0.000	0.000
176	B	176	LEU	0	-0.017	-0.024	32.010	0.001	0.001	0.000	0.000	0.000	0.000
177	B	177	ASP	-1	-0.847	-0.902	35.474	-0.063	-0.063	0.000	0.000	0.000	0.000
178	B	178	GLY	0	-0.008	0.009	37.756	0.004	0.004	0.000	0.000	0.000	0.000
179	B	179	VAL	0	-0.020	-0.011	37.112	0.002	0.002	0.000	0.000	0.000	0.000
180	B	180	MET	0	-0.016	-0.002	36.451	-0.009	-0.009	0.000	0.000	0.000	0.000
181	B	181	TYR	0	-0.029	-0.037	30.837	0.005	0.005	0.000	0.000	0.000	0.000
182	B	182	GLY	0	0.009	-0.017	34.578	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	183	GLY	0	-0.062	-0.016	35.955	0.004	0.004	0.000	0.000	0.000	0.000
184	B	184	TYR	0	-0.029	-0.012	34.539	0.003	0.003	0.000	0.000	0.000	0.000
185	B	185	GLU	-1	-0.859	-0.925	39.802	-0.061	-0.061	0.000	0.000	0.000	0.000
186	B	186	ASP	-1	-0.781	-0.879	41.928	-0.072	-0.072	0.000	0.000	0.000	0.000
187	B	187	GLN	0	-0.003	0.010	42.842	0.004	0.004	0.000	0.000	0.000	0.000
188	B	188	PRO	0	-0.018	-0.003	44.224	-0.003	-0.003	0.000	0.000	0.000	0.000
189	B	189	THR	0	-0.014	-0.013	46.339	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	190	LEU	0	-0.019	-0.004	44.145	-0.003	-0.003	0.000	0.000	0.000	0.000
191	B	191	GLN	0	0.028	0.012	40.770	0.001	0.001	0.000	0.000	0.000	0.000
192	B	192	VAL	0	-0.020	-0.018	38.877	-0.004	-0.004	0.000	0.000	0.000	0.000
193	B	193	GLU	-1	-0.704	-0.800	31.995	-0.127	-0.127	0.000	0.000	0.000	0.000
194	B	194	GLY	0	0.037	0.020	35.910	0.005	0.005	0.000	0.000	0.000	0.000
195	B	195	ALA	0	0.014	-0.003	34.263	-0.007	-0.007	0.000	0.000	0.000	0.000
196	B	196	SER	0	-0.020	-0.007	28.989	0.000	0.000	0.000	0.000	0.000	0.000
197	B	197	SER	0	-0.061	-0.036	28.464	0.009	0.009	0.000	0.000	0.000	0.000
198	B	198	LEU	0	-0.034	-0.001	22.201	-0.006	-0.006	0.000	0.000	0.000	0.000
199	B	199	PHE	0	0.053	0.025	21.953	0.015	0.015	0.000	0.000	0.000	0.000
200	B	200	THR	0	0.016	-0.017	21.351	-0.018	-0.018	0.000	0.000	0.000	0.000
201	B	201	GLU	-1	-0.750	-0.859	20.603	-0.068	-0.068	0.000	0.000	0.000	0.000
202	B	202	ASN	0	-0.004	-0.011	17.588	0.014	0.014	0.000	0.000	0.000	0.000
203	B	203	VAL	0	-0.006	0.015	16.376	-0.031	-0.031	0.000	0.000	0.000	0.000
204	B	204	LEU	0	-0.035	-0.014	16.524	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	205	ALA	0	0.000	0.011	14.219	0.020	0.020	0.000	0.000	0.000	0.000
206	B	206	PHE	0	-0.003	-0.001	12.286	-0.018	-0.018	0.000	0.000	0.000	0.000
207	B	207	LEU	0	-0.007	-0.002	11.739	-0.029	-0.029	0.000	0.000	0.000	0.000
208	B	208	TYR	0	-0.028	-0.050	12.182	0.031	0.031	0.000	0.000	0.000	0.000
209	B	209	ALA	0	0.038	0.011	8.079	0.096	0.096	0.000	0.000	0.000	0.000
210	B	210	ALA	0	-0.007	-0.005	7.419	-0.027	-0.027	0.000	0.000	0.000	0.000
211	B	211	LEU	0	-0.053	-0.023	8.400	0.080	0.080	0.000	0.000	0.000	0.000
212	B	212	ILE	0	-0.019	-0.010	5.522	0.118	0.118	0.000	0.000	0.000	0.000
213	B	213	ASN	0	-0.044	-0.017	2.931	-1.619	0.026	0.375	-0.891	-1.129	-0.009
214	B	214	GLY	0	0.023	0.016	4.975	-0.137	-0.119	-0.001	0.000	-0.016	0.000
215	B	215	SER	0	-0.021	-0.006	7.833	-0.087	-0.087	0.000	0.000	0.000	0.000
216	B	216	THR	0	0.033	-0.003	9.692	-0.050	-0.050	0.000	0.000	0.000	0.000
217	B	217	TRP	0	-0.064	-0.039	12.976	0.014	0.014	0.000	0.000	0.000	0.000
218	B	218	TRP	0	0.019	0.011	12.690	0.006	0.006	0.000	0.000	0.000	0.000
219	B	219	LEU	0	-0.025	-0.006	15.628	-0.004	-0.004	0.000	0.000	0.000	0.000
220	B	220	SER	0	0.063	0.032	17.992	0.021	0.021	0.000	0.000	0.000	0.000
221	B	221	SER	0	-0.003	0.004	21.747	0.009	0.009	0.000	0.000	0.000	0.000
222	B	222	SER	0	-0.022	0.000	24.018	0.003	0.003	0.000	0.000	0.000	0.000
223	B	223	ARG	1	0.853	0.878	23.303	-0.076	-0.076	0.000	0.000	0.000	0.000
224	B	224	ILE	0	-0.047	-0.014	26.716	-0.002	-0.002	0.000	0.000	0.000	0.000
225	B	225	ALA	0	0.027	0.014	27.688	0.002	0.002	0.000	0.000	0.000	0.000
226	B	226	VAL	0	0.062	0.016	26.492	-0.004	-0.004	0.000	0.000	0.000	0.000
227	B	227	ASP	-1	-0.865	-0.926	28.804	-0.013	-0.013	0.000	0.000	0.000	0.000
228	B	228	ARG	1	0.965	0.986	32.210	0.002	0.002	0.000	0.000	0.000	0.000
229	B	229	PHE	0	-0.021	-0.013	25.179	-0.003	-0.003	0.000	0.000	0.000	0.000
230	B	230	ASN	0	0.026	0.002	29.081	-0.012	-0.012	0.000	0.000	0.000	0.000
231	B	231	GLU	-1	-0.917	-0.953	31.037	-0.022	-0.022	0.000	0.000	0.000	0.000
232	B	232	TRP	0	-0.017	0.000	26.724	-0.002	-0.002	0.000	0.000	0.000	0.000
233	B	233	ALA	0	-0.002	0.000	28.626	-0.004	-0.004	0.000	0.000	0.000	0.000
234	B	234	VAL	0	0.025	0.013	30.225	-0.007	-0.007	0.000	0.000	0.000	0.000
235	B	235	HIS	0	-0.069	-0.031	33.171	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	236	ASN	0	-0.084	-0.060	29.941	-0.001	-0.001	0.000	0.000	0.000	0.000
237	B	237	GLY	0	0.050	0.045	29.523	-0.007	-0.007	0.000	0.000	0.000	0.000
238	B	238	MET	0	-0.056	-0.030	22.769	-0.010	-0.010	0.000	0.000	0.000	0.000
239	B	239	THR	0	0.016	0.015	25.981	0.005	0.005	0.000	0.000	0.000	0.000
240	B	240	THR	0	0.025	0.016	27.147	0.002	0.002	0.000	0.000	0.000	0.000
241	B	241	VAL	0	-0.076	-0.044	23.916	-0.009	-0.009	0.000	0.000	0.000	0.000
242	B	242	VAL	0	-0.025	-0.018	26.342	0.007	0.007	0.000	0.000	0.000	0.000
243	B	243	ASN	0	-0.074	-0.046	23.758	0.016	0.016	0.000	0.000	0.000	0.000
244	B	244	THR	0	0.032	-0.012	23.208	-0.007	-0.007	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.846	-0.910	21.957	0.031	0.031	0.000	0.000	0.000	0.000
246	B	246	CYS	0	-0.022	0.001	19.210	0.012	0.012	0.000	0.000	0.000	0.000
247	B	247	PHE	0	-0.006	-0.012	16.690	0.008	0.008	0.000	0.000	0.000	0.000
248	B	248	SER	0	-0.027	-0.014	17.501	0.027	0.027	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.001	-0.002	14.343	0.028	0.028	0.000	0.000	0.000	0.000
250	B	250	LEU	0	0.018	0.008	11.408	0.055	0.055	0.000	0.000	0.000	0.000
251	B	251	ALA	0	0.030	0.030	14.171	0.041	0.041	0.000	0.000	0.000	0.000
252	B	252	ALA	0	-0.028	-0.018	16.910	0.025	0.025	0.000	0.000	0.000	0.000
253	B	253	LYS	1	0.889	0.953	11.509	-0.594	-0.594	0.000	0.000	0.000	0.000
254	B	254	THR	0	-0.029	-0.033	11.480	0.062	0.062	0.000	0.000	0.000	0.000
255	B	255	GLY	0	-0.001	0.018	14.068	-0.011	-0.011	0.000	0.000	0.000	0.000
256	B	256	VAL	0	-0.058	-0.022	16.274	-0.030	-0.030	0.000	0.000	0.000	0.000
257	B	257	ASP	-1	-0.748	-0.839	18.221	0.072	0.072	0.000	0.000	0.000	0.000
258	B	258	VAL	0	0.089	0.029	20.167	-0.008	-0.008	0.000	0.000	0.000	0.000
259	B	259	GLN	0	0.067	0.028	21.489	-0.012	-0.012	0.000	0.000	0.000	0.000
260	B	260	ARG	1	0.877	0.943	19.621	-0.109	-0.109	0.000	0.000	0.000	0.000
261	B	261	LEU	0	0.019	0.025	16.326	-0.010	-0.010	0.000	0.000	0.000	0.000
262	B	262	LEU	0	-0.006	0.008	20.291	-0.017	-0.017	0.000	0.000	0.000	0.000
263	B	263	ALA	0	0.035	0.022	23.574	-0.009	-0.009	0.000	0.000	0.000	0.000
264	B	264	SER	0	-0.038	-0.031	19.559	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	265	ILE	0	0.010	0.013	19.996	-0.011	-0.011	0.000	0.000	0.000	0.000
266	B	266	GLN	0	0.008	0.003	22.214	-0.002	-0.002	0.000	0.000	0.000	0.000
267	B	267	SER	0	-0.049	-0.026	22.894	0.003	0.003	0.000	0.000	0.000	0.000
268	B	268	LEU	0	-0.029	-0.023	17.759	-0.005	-0.005	0.000	0.000	0.000	0.000
269	B	269	HIS	0	-0.025	-0.016	22.203	-0.007	-0.007	0.000	0.000	0.000	0.000
270	B	270	LYS	1	0.873	0.932	25.146	0.043	0.043	0.000	0.000	0.000	0.000
271	B	271	ASN	0	-0.017	-0.007	23.270	0.002	0.002	0.000	0.000	0.000	0.000
272	B	272	PHE	0	0.028	0.022	22.259	-0.013	-0.013	0.000	0.000	0.000	0.000
273	B	273	GLY	0	0.007	0.007	21.087	0.001	0.001	0.000	0.000	0.000	0.000
274	B	274	GLY	0	-0.005	0.009	21.663	-0.006	-0.006	0.000	0.000	0.000	0.000
275	B	275	LYS	1	0.892	0.940	15.185	0.126	0.126	0.000	0.000	0.000	0.000
276	B	276	GLN	0	0.013	0.018	14.601	0.036	0.036	0.000	0.000	0.000	0.000
277	B	277	ILE	0	-0.040	-0.020	11.659	0.037	0.037	0.000	0.000	0.000	0.000
278	B	278	LEU	0	-0.012	-0.006	6.298	-0.034	-0.034	0.000	0.000	0.000	0.000
279	B	279	GLY	0	0.013	0.018	9.476	-0.147	-0.147	0.000	0.000	0.000	0.000
280	B	280	TYR	0	-0.007	-0.015	10.207	0.103	0.103	0.000	0.000	0.000	0.000
281	B	281	THR	0	0.054	0.021	14.547	0.032	0.032	0.000	0.000	0.000	0.000
282	B	282	SER	0	0.005	0.009	16.599	-0.021	-0.021	0.000	0.000	0.000	0.000
283	B	283	LEU	0	0.020	0.000	17.489	0.013	0.013	0.000	0.000	0.000	0.000
284	B	284	THR	0	0.020	-0.005	15.664	0.006	0.006	0.000	0.000	0.000	0.000
285	B	285	ASP	-1	-0.751	-0.854	17.173	-0.219	-0.219	0.000	0.000	0.000	0.000
286	B	286	GLU	-1	-0.917	-0.975	15.617	-0.455	-0.455	0.000	0.000	0.000	0.000
287	B	287	PHE	0	-0.013	0.001	11.677	-0.021	-0.021	0.000	0.000	0.000	0.000
288	B	288	THR	0	0.046	-0.002	15.149	0.051	0.051	0.000	0.000	0.000	0.000
289	B	289	THR	0	0.038	-0.015	14.624	-0.049	-0.049	0.000	0.000	0.000	0.000
290	B	290	GLY	0	0.039	0.030	14.183	0.017	0.017	0.000	0.000	0.000	0.000
291	B	291	GLU	-1	-0.792	-0.822	12.902	-0.382	-0.382	0.000	0.000	0.000	0.000
292	B	292	VAL	0	0.017	0.018	9.410	-0.094	-0.094	0.000	0.000	0.000	0.000
293	B	293	ILE	0	0.000	-0.003	9.306	-0.002	-0.002	0.000	0.000	0.000	0.000
294	B	294	ARG	1	0.905	0.944	10.407	0.336	0.336	0.000	0.000	0.000	0.000
295	B	295	GLN	0	0.005	-0.014	6.796	-0.295	-0.295	0.000	0.000	0.000	0.000
296	B	296	MET	0	-0.072	-0.013	5.122	-0.133	-0.133	0.000	0.000	0.000	0.000
297	B	297	TYR	0	-0.008	-0.010	6.389	0.485	0.485	0.000	0.000	0.000	0.000
298	B	298	GLY	0	-0.034	-0.005	8.474	-0.072	-0.072	0.000	0.000	0.000	0.000

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