FMO DATABASE

FMODB ID: R8688

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	OptHSide
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	-3973612.540223
FMO2-HF: Nuclear repulsion	3858114.46118
FMO2-HF: Total energy	-115498.079043
FMO2-MP2: Total energy	-115828.327204

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.
-2.988	1.544	0.246	-2.484	-2.293	0.003

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 : 0.019

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	0.012	0.001	3.791	-2.202	0.677	-0.025	-1.667	-1.187	0.010
4	B	4	ARG	1	0.927	0.975	6.846	1.456	1.456	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.861	0.949	10.019	0.466	0.466	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.074	-0.034	7.607	0.073	0.073	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.044	0.031	13.633	0.071	0.071	0.000	0.000	0.000	0.000
8	B	8	GLN	0	-0.043	-0.030	15.654	-0.029	-0.029	0.000	0.000	0.000	0.000
9	B	9	PRO	0	0.026	0.002	16.274	0.019	0.019	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.022	-0.014	18.918	0.015	0.015	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.026	0.027	22.480	0.023	0.023	0.000	0.000	0.000	0.000
12	B	12	VAL	0	-0.055	-0.041	23.992	0.018	0.018	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.031	0.008	25.140	0.015	0.015	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.830	-0.894	24.484	-0.224	-0.224	0.000	0.000	0.000	0.000
15	B	15	LYS	1	0.842	0.931	28.522	0.141	0.141	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.049	-0.020	30.566	0.013	0.013	0.000	0.000	0.000	0.000
17	B	17	ILE	0	-0.030	0.017	29.831	0.005	0.005	0.000	0.000	0.000	0.000
18	B	18	VAL	0	0.003	0.006	33.478	0.005	0.005	0.000	0.000	0.000	0.000
19	B	19	ARG	1	0.874	0.916	36.984	0.096	0.096	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.017	-0.016	39.196	0.006	0.006	0.000	0.000	0.000	0.000
21	B	21	CYS	0	-0.025	-0.007	41.810	-0.003	-0.003	0.000	0.000	0.000	0.000
22	B	22	TYR	0	0.077	0.022	44.754	0.004	0.004	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.016	0.020	47.851	-0.001	-0.001	0.000	0.000	0.000	0.000
24	B	24	ASN	0	-0.029	-0.025	48.867	0.000	0.000	0.000	0.000	0.000	0.000
25	B	25	MET	0	-0.037	0.014	44.418	-0.005	-0.005	0.000	0.000	0.000	0.000
26	B	26	ALA	0	0.010	-0.012	41.923	0.002	0.002	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.044	-0.014	38.205	-0.003	-0.003	0.000	0.000	0.000	0.000
28	B	28	ASN	0	-0.027	-0.016	34.604	0.001	0.001	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.023	0.002	36.614	0.003	0.003	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.041	-0.020	31.418	-0.007	-0.007	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.011	-0.017	35.089	0.006	0.006	0.000	0.000	0.000	0.000
32	B	32	LEU	0	-0.008	-0.010	32.442	-0.005	-0.005	0.000	0.000	0.000	0.000
33	B	33	GLY	0	0.055	0.028	36.508	0.005	0.005	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.841	-0.910	39.263	-0.063	-0.063	0.000	0.000	0.000	0.000
35	B	35	THR	0	-0.014	-0.008	40.172	0.004	0.004	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.005	-0.008	38.923	-0.005	-0.005	0.000	0.000	0.000	0.000
37	B	37	MET	0	-0.023	0.015	36.811	0.006	0.006	0.000	0.000	0.000	0.000
38	B	38	CYS	0	-0.001	-0.004	37.648	-0.005	-0.005	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.059	0.038	37.101	0.005	0.005	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.831	0.874	39.797	0.074	0.074	0.000	0.000	0.000	0.000
41	B	41	HIS	0	0.052	0.025	41.606	0.004	0.004	0.000	0.000	0.000	0.000
42	B	42	VAL	0	-0.028	-0.017	42.598	0.002	0.002	0.000	0.000	0.000	0.000
43	B	43	ILE	0	-0.030	-0.015	44.393	0.002	0.002	0.000	0.000	0.000	0.000
44	B	44	ALA	0	-0.013	0.009	46.993	0.004	0.004	0.000	0.000	0.000	0.000
45	B	45	SER	0	-0.029	-0.023	48.736	0.000	0.000	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.009	-0.005	48.892	-0.002	-0.002	0.000	0.000	0.000	0.000
47	B	47	THR	0	-0.039	-0.017	49.830	0.003	0.003	0.000	0.000	0.000	0.000
48	B	48	THR	0	0.025	0.020	50.896	0.004	0.004	0.000	0.000	0.000	0.000
49	B	49	SER	0	0.007	0.001	51.198	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	50	THR	0	0.002	-0.006	50.327	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	51	ILE	0	-0.065	-0.034	46.878	0.002	0.002	0.000	0.000	0.000	0.000
52	B	52	ASP	-1	-0.830	-0.898	50.468	-0.051	-0.051	0.000	0.000	0.000	0.000
53	B	53	TYR	0	-0.005	-0.055	44.849	0.000	0.000	0.000	0.000	0.000	0.000
54	B	54	ASP	-1	-0.888	-0.943	50.221	-0.055	-0.055	0.000	0.000	0.000	0.000
55	B	55	TYR	0	-0.019	-0.002	52.732	0.001	0.001	0.000	0.000	0.000	0.000
56	B	56	ALA	0	0.009	0.009	51.014	0.001	0.001	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.021	-0.025	49.521	0.000	0.000	0.000	0.000	0.000	0.000
58	B	58	SER	0	-0.100	-0.052	52.388	0.002	0.002	0.000	0.000	0.000	0.000
59	B	59	VAL	0	-0.012	-0.006	55.722	0.002	0.002	0.000	0.000	0.000	0.000
60	B	60	LEU	0	-0.059	0.001	49.803	0.000	0.000	0.000	0.000	0.000	0.000
61	B	61	ARG	1	0.881	0.930	54.205	0.047	0.047	0.000	0.000	0.000	0.000
62	B	62	LEU	0	0.068	0.009	51.072	-0.002	-0.002	0.000	0.000	0.000	0.000
63	B	63	HIS	0	0.005	0.010	51.447	0.000	0.000	0.000	0.000	0.000	0.000
64	B	64	ASN	0	-0.032	-0.013	52.320	0.001	0.001	0.000	0.000	0.000	0.000
65	B	65	PHE	0	0.016	0.014	45.376	-0.002	-0.002	0.000	0.000	0.000	0.000
66	B	66	SER	0	-0.047	-0.013	46.636	0.002	0.002	0.000	0.000	0.000	0.000
67	B	67	ILE	0	0.011	0.005	41.534	-0.004	-0.004	0.000	0.000	0.000	0.000
68	B	68	SER	0	-0.011	0.003	41.417	0.003	0.003	0.000	0.000	0.000	0.000
69	B	69	SER	0	0.046	0.033	36.841	-0.006	-0.006	0.000	0.000	0.000	0.000
70	B	70	GLY	0	0.036	0.017	37.962	0.003	0.003	0.000	0.000	0.000	0.000
71	B	71	ASN	0	-0.029	-0.028	38.834	0.002	0.002	0.000	0.000	0.000	0.000
72	B	72	VAL	0	-0.009	0.005	41.702	0.005	0.005	0.000	0.000	0.000	0.000
73	B	73	PHE	0	0.023	0.004	42.797	-0.004	-0.004	0.000	0.000	0.000	0.000
74	B	74	LEU	0	-0.031	-0.011	40.855	0.003	0.003	0.000	0.000	0.000	0.000
75	B	75	GLY	0	-0.012	-0.003	45.497	0.001	0.001	0.000	0.000	0.000	0.000
76	B	76	VAL	0	0.013	-0.005	46.738	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	77	VAL	0	-0.051	-0.031	48.713	0.003	0.003	0.000	0.000	0.000	0.000
78	B	78	GLY	0	0.005	-0.002	49.147	0.003	0.003	0.000	0.000	0.000	0.000
79	B	79	VAL	0	-0.009	0.003	46.839	-0.003	-0.003	0.000	0.000	0.000	0.000
80	B	80	THR	0	-0.007	0.006	45.973	0.003	0.003	0.000	0.000	0.000	0.000
81	B	81	MET	0	0.029	0.023	45.929	-0.005	-0.005	0.000	0.000	0.000	0.000
82	B	82	ARG	1	0.799	0.883	38.570	0.080	0.080	0.000	0.000	0.000	0.000
83	B	83	GLY	0	0.057	0.033	41.904	-0.004	-0.004	0.000	0.000	0.000	0.000
84	B	84	ALA	0	0.015	-0.003	39.753	0.002	0.002	0.000	0.000	0.000	0.000
85	B	85	LEU	0	-0.034	-0.002	36.854	-0.005	-0.005	0.000	0.000	0.000	0.000
86	B	86	LEU	0	0.000	0.001	41.141	0.006	0.006	0.000	0.000	0.000	0.000
87	B	87	GLN	0	0.013	-0.002	41.659	-0.007	-0.007	0.000	0.000	0.000	0.000
88	B	88	ILE	0	-0.012	-0.012	42.753	0.005	0.005	0.000	0.000	0.000	0.000
89	B	89	LYS	1	0.860	0.932	43.659	0.056	0.056	0.000	0.000	0.000	0.000
90	B	90	VAL	0	0.028	0.008	42.702	0.002	0.002	0.000	0.000	0.000	0.000
91	B	91	ASN	0	0.011	0.001	45.939	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	92	GLN	0	-0.047	-0.021	43.684	0.001	0.001	0.000	0.000	0.000	0.000
93	B	93	ASN	0	0.024	0.005	39.463	-0.002	-0.002	0.000	0.000	0.000	0.000
94	B	94	ASN	0	0.007	0.009	34.587	0.002	0.002	0.000	0.000	0.000	0.000
95	B	95	VAL	0	-0.017	-0.012	37.110	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	96	HIS	0	0.007	0.004	32.375	-0.004	-0.004	0.000	0.000	0.000	0.000
97	B	97	THR	0	0.003	0.002	32.239	-0.009	-0.009	0.000	0.000	0.000	0.000
98	B	98	PRO	0	-0.003	0.014	28.843	0.005	0.005	0.000	0.000	0.000	0.000
99	B	99	LYS	1	0.958	0.969	28.910	0.085	0.085	0.000	0.000	0.000	0.000
100	B	100	TYR	0	-0.022	-0.016	29.244	-0.010	-0.010	0.000	0.000	0.000	0.000
101	B	101	THR	0	0.011	0.003	29.338	0.007	0.007	0.000	0.000	0.000	0.000
102	B	102	TYR	0	0.013	0.007	30.670	-0.008	-0.008	0.000	0.000	0.000	0.000
103	B	103	ARG	1	0.794	0.873	24.492	0.147	0.147	0.000	0.000	0.000	0.000
104	B	104	THR	0	-0.004	-0.009	29.681	-0.010	-0.010	0.000	0.000	0.000	0.000
105	B	105	VAL	0	-0.052	-0.020	25.511	0.002	0.002	0.000	0.000	0.000	0.000
106	B	106	ARG	1	0.956	0.976	27.046	0.097	0.097	0.000	0.000	0.000	0.000
107	B	107	PRO	0	0.013	-0.009	26.279	-0.014	-0.014	0.000	0.000	0.000	0.000
108	B	108	GLY	0	0.030	0.016	22.976	0.009	0.009	0.000	0.000	0.000	0.000
109	B	109	GLU	-1	-0.791	-0.880	21.392	-0.161	-0.161	0.000	0.000	0.000	0.000
110	B	110	SER	0	-0.032	-0.053	17.509	0.000	0.000	0.000	0.000	0.000	0.000
111	B	111	PHE	0	-0.024	0.001	20.441	0.019	0.019	0.000	0.000	0.000	0.000
112	B	112	ASN	0	-0.042	-0.018	18.640	-0.079	-0.079	0.000	0.000	0.000	0.000
113	B	113	ILE	0	0.040	0.030	21.490	0.033	0.033	0.000	0.000	0.000	0.000
114	B	114	LEU	0	0.007	-0.005	23.400	-0.026	-0.026	0.000	0.000	0.000	0.000
115	B	115	ALA	0	0.016	0.012	25.637	0.020	0.020	0.000	0.000	0.000	0.000
116	B	116	CYS	0	-0.055	-0.029	27.822	-0.005	-0.005	0.000	0.000	0.000	0.000
117	B	117	TYR	0	0.036	0.017	29.805	0.005	0.005	0.000	0.000	0.000	0.000
118	B	118	ASP	-1	-0.840	-0.905	34.087	-0.117	-0.117	0.000	0.000	0.000	0.000
119	B	119	GLY	0	0.005	0.001	35.632	0.005	0.005	0.000	0.000	0.000	0.000
120	B	120	ALA	0	-0.037	-0.011	32.687	0.000	0.000	0.000	0.000	0.000	0.000
121	B	121	ALA	0	0.002	-0.013	27.196	-0.003	-0.003	0.000	0.000	0.000	0.000
122	B	122	ALA	0	-0.019	-0.007	28.147	0.002	0.002	0.000	0.000	0.000	0.000
123	B	123	GLY	0	-0.003	0.001	24.144	-0.014	-0.014	0.000	0.000	0.000	0.000
124	B	124	VAL	0	-0.023	-0.010	19.573	0.015	0.015	0.000	0.000	0.000	0.000
125	B	125	TYR	0	0.003	0.003	18.981	-0.042	-0.042	0.000	0.000	0.000	0.000
126	B	126	GLY	0	0.034	0.023	17.749	0.032	0.032	0.000	0.000	0.000	0.000
127	B	127	VAL	0	-0.018	-0.012	18.765	-0.002	-0.002	0.000	0.000	0.000	0.000
128	B	128	ASN	0	-0.082	-0.081	19.438	0.007	0.007	0.000	0.000	0.000	0.000
129	B	129	MET	0	-0.012	0.035	21.742	0.008	0.008	0.000	0.000	0.000	0.000
130	B	130	ARG	1	0.894	0.941	24.904	0.163	0.163	0.000	0.000	0.000	0.000
131	B	131	SER	0	0.041	0.007	26.510	0.006	0.006	0.000	0.000	0.000	0.000
132	B	132	ASN	0	-0.079	-0.030	28.898	0.000	0.000	0.000	0.000	0.000	0.000
133	B	133	TYR	0	0.013	-0.010	30.188	0.003	0.003	0.000	0.000	0.000	0.000
134	B	134	THR	0	0.041	0.026	29.816	-0.003	-0.003	0.000	0.000	0.000	0.000
135	B	135	ILE	0	-0.024	-0.022	25.526	-0.010	-0.010	0.000	0.000	0.000	0.000
136	B	136	ARG	1	0.841	0.907	20.433	0.276	0.276	0.000	0.000	0.000	0.000
137	B	137	GLY	0	0.019	0.013	24.200	-0.027	-0.027	0.000	0.000	0.000	0.000
138	B	138	SER	0	-0.015	-0.020	25.636	0.005	0.005	0.000	0.000	0.000	0.000
139	B	139	PHE	0	-0.032	-0.023	27.376	-0.009	-0.009	0.000	0.000	0.000	0.000
140	B	140	ILE	0	0.062	0.041	30.564	0.007	0.007	0.000	0.000	0.000	0.000
141	B	141	ASN	0	0.020	-0.013	33.731	0.002	0.002	0.000	0.000	0.000	0.000
142	B	142	GLY	0	0.060	0.024	36.452	-0.002	-0.002	0.000	0.000	0.000	0.000
143	B	143	ALA	0	0.009	0.026	31.965	0.000	0.000	0.000	0.000	0.000	0.000
144	B	144	CYS	0	-0.028	0.002	33.294	-0.006	-0.006	0.000	0.000	0.000	0.000
145	B	145	GLY	0	0.034	-0.002	34.887	0.003	0.003	0.000	0.000	0.000	0.000
146	B	146	SER	0	-0.052	-0.023	29.423	-0.004	-0.004	0.000	0.000	0.000	0.000
147	B	147	PRO	0	0.015	0.014	28.318	0.002	0.002	0.000	0.000	0.000	0.000
148	B	148	GLY	0	-0.002	-0.012	25.961	-0.019	-0.019	0.000	0.000	0.000	0.000
149	B	149	TYR	0	-0.033	-0.036	20.732	0.022	0.022	0.000	0.000	0.000	0.000
150	B	150	ASN	0	0.030	0.011	20.627	-0.055	-0.055	0.000	0.000	0.000	0.000
151	B	151	ILE	0	-0.039	-0.010	20.308	0.023	0.023	0.000	0.000	0.000	0.000
152	B	152	ASN	0	-0.037	-0.023	20.313	-0.016	-0.016	0.000	0.000	0.000	0.000
153	B	153	ASN	0	0.021	-0.006	21.137	0.015	0.015	0.000	0.000	0.000	0.000
154	B	154	GLY	0	0.002	0.005	22.598	0.014	0.014	0.000	0.000	0.000	0.000
155	B	155	THR	0	-0.041	-0.008	24.566	0.009	0.009	0.000	0.000	0.000	0.000
156	B	156	VAL	0	-0.024	-0.007	24.978	-0.014	-0.014	0.000	0.000	0.000	0.000
157	B	157	GLU	-1	-0.837	-0.903	25.356	-0.128	-0.128	0.000	0.000	0.000	0.000
158	B	158	PHE	0	0.008	-0.014	26.498	-0.017	-0.017	0.000	0.000	0.000	0.000
159	B	159	CYS	0	0.018	0.003	26.507	0.005	0.005	0.000	0.000	0.000	0.000
160	B	160	TYR	0	-0.019	0.013	28.342	0.002	0.002	0.000	0.000	0.000	0.000
161	B	161	LEU	0	0.028	0.028	30.268	-0.006	-0.006	0.000	0.000	0.000	0.000
162	B	162	HIS	0	0.009	0.006	31.232	0.004	0.004	0.000	0.000	0.000	0.000
163	B	163	GLN	0	-0.011	-0.026	32.905	0.009	0.009	0.000	0.000	0.000	0.000
164	B	164	LEU	0	0.013	0.015	35.271	0.004	0.004	0.000	0.000	0.000	0.000
165	B	165	GLU	-1	-0.882	-0.927	33.212	-0.154	-0.154	0.000	0.000	0.000	0.000
166	B	166	LEU	0	0.008	0.011	34.695	0.008	0.008	0.000	0.000	0.000	0.000
167	B	167	GLY	0	0.021	0.005	36.232	-0.003	-0.003	0.000	0.000	0.000	0.000
168	B	168	SER	0	-0.097	-0.083	33.174	0.001	0.001	0.000	0.000	0.000	0.000
169	B	169	GLY	0	0.022	0.015	32.808	-0.007	-0.007	0.000	0.000	0.000	0.000
170	B	170	CYS	0	-0.112	-0.039	29.929	-0.011	-0.011	0.000	0.000	0.000	0.000
171	B	171	HIS	0	-0.032	-0.042	29.326	0.000	0.000	0.000	0.000	0.000	0.000
172	B	172	VAL	0	0.046	0.018	30.821	-0.005	-0.005	0.000	0.000	0.000	0.000
173	B	173	GLY	0	0.066	0.021	32.450	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	174	SER	0	0.020	0.011	33.347	0.005	0.005	0.000	0.000	0.000	0.000
175	B	175	ASP	-1	-0.788	-0.871	32.742	-0.106	-0.106	0.000	0.000	0.000	0.000
176	B	176	LEU	0	-0.023	-0.029	31.694	0.002	0.002	0.000	0.000	0.000	0.000
177	B	177	ASP	-1	-0.855	-0.914	35.074	-0.076	-0.076	0.000	0.000	0.000	0.000
178	B	178	GLY	0	-0.051	-0.010	37.273	0.005	0.005	0.000	0.000	0.000	0.000
179	B	179	VAL	0	-0.002	-0.002	37.195	0.004	0.004	0.000	0.000	0.000	0.000
180	B	180	MET	0	-0.017	0.003	36.327	-0.010	-0.010	0.000	0.000	0.000	0.000
181	B	181	TYR	0	-0.029	-0.040	30.449	0.004	0.004	0.000	0.000	0.000	0.000
182	B	182	GLY	0	-0.008	-0.024	34.400	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	183	GLY	0	-0.060	-0.017	35.684	0.004	0.004	0.000	0.000	0.000	0.000
184	B	184	TYR	0	-0.032	-0.013	34.290	0.004	0.004	0.000	0.000	0.000	0.000
185	B	185	GLU	-1	-0.890	-0.955	39.485	-0.067	-0.067	0.000	0.000	0.000	0.000
186	B	186	ASP	-1	-0.791	-0.862	41.073	-0.082	-0.082	0.000	0.000	0.000	0.000
187	B	187	GLN	0	0.022	0.025	42.375	0.004	0.004	0.000	0.000	0.000	0.000
188	B	188	PRO	0	-0.010	-0.001	43.819	-0.003	-0.003	0.000	0.000	0.000	0.000
189	B	189	THR	0	0.002	0.004	45.438	-0.002	-0.002	0.000	0.000	0.000	0.000
190	B	190	LEU	0	-0.018	-0.003	43.761	-0.003	-0.003	0.000	0.000	0.000	0.000
191	B	191	GLN	0	0.044	0.020	40.726	0.002	0.002	0.000	0.000	0.000	0.000
192	B	192	VAL	0	-0.013	-0.013	39.121	-0.004	-0.004	0.000	0.000	0.000	0.000
193	B	193	GLU	-1	-0.737	-0.809	31.922	-0.131	-0.131	0.000	0.000	0.000	0.000
194	B	194	GLY	0	0.027	0.018	35.733	0.005	0.005	0.000	0.000	0.000	0.000
195	B	195	ALA	0	0.023	0.009	34.085	-0.007	-0.007	0.000	0.000	0.000	0.000
196	B	196	SER	0	-0.012	-0.006	28.759	-0.003	-0.003	0.000	0.000	0.000	0.000
197	B	197	SER	0	-0.070	-0.027	28.340	0.008	0.008	0.000	0.000	0.000	0.000
198	B	198	LEU	0	-0.010	-0.001	22.285	-0.008	-0.008	0.000	0.000	0.000	0.000
199	B	199	PHE	0	0.057	0.013	21.723	0.015	0.015	0.000	0.000	0.000	0.000
200	B	200	THR	0	0.025	-0.022	21.218	-0.020	-0.020	0.000	0.000	0.000	0.000
201	B	201	GLU	-1	-0.776	-0.867	20.572	-0.082	-0.082	0.000	0.000	0.000	0.000
202	B	202	ASN	0	-0.012	-0.017	17.728	0.009	0.009	0.000	0.000	0.000	0.000
203	B	203	VAL	0	-0.013	0.008	16.401	-0.027	-0.027	0.000	0.000	0.000	0.000
204	B	204	LEU	0	-0.033	-0.013	16.269	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	205	ALA	0	0.004	0.012	14.142	0.022	0.022	0.000	0.000	0.000	0.000
206	B	206	PHE	0	0.009	0.005	11.962	-0.014	-0.014	0.000	0.000	0.000	0.000
207	B	207	LEU	0	-0.013	-0.011	11.506	-0.013	-0.013	0.000	0.000	0.000	0.000
208	B	208	TYR	0	-0.028	-0.039	12.092	0.045	0.045	0.000	0.000	0.000	0.000
209	B	209	ALA	0	0.040	0.017	7.829	0.103	0.103	0.000	0.000	0.000	0.000
210	B	210	ALA	0	-0.005	-0.002	7.275	0.047	0.047	0.000	0.000	0.000	0.000
211	B	211	LEU	0	-0.039	-0.009	8.487	0.116	0.116	0.000	0.000	0.000	0.000
212	B	212	ILE	0	-0.034	-0.013	5.340	0.127	0.127	0.000	0.000	0.000	0.000
213	B	213	ASN	0	-0.057	-0.036	3.091	-1.313	0.235	0.273	-0.806	-1.015	-0.007
214	B	214	GLY	0	0.021	0.025	5.235	-0.045	-0.016	-0.001	0.000	-0.027	0.000
215	B	215	SER	0	-0.060	-0.026	7.974	-0.088	-0.088	0.000	0.000	0.000	0.000
216	B	216	THR	0	0.044	-0.006	10.092	-0.022	-0.022	0.000	0.000	0.000	0.000
217	B	217	TRP	0	-0.036	-0.018	13.511	0.002	0.002	0.000	0.000	0.000	0.000
218	B	218	TRP	0	0.009	0.002	12.569	-0.010	-0.010	0.000	0.000	0.000	0.000
219	B	219	LEU	0	-0.047	-0.015	16.053	-0.009	-0.009	0.000	0.000	0.000	0.000
220	B	220	SER	0	0.061	0.033	18.228	0.012	0.012	0.000	0.000	0.000	0.000
221	B	221	SER	0	-0.010	-0.002	21.757	0.011	0.011	0.000	0.000	0.000	0.000
222	B	222	SER	0	-0.017	-0.003	24.104	0.001	0.001	0.000	0.000	0.000	0.000
223	B	223	ARG	1	0.851	0.882	23.619	-0.080	-0.080	0.000	0.000	0.000	0.000
224	B	224	ILE	0	-0.040	-0.006	26.489	-0.002	-0.002	0.000	0.000	0.000	0.000
225	B	225	ALA	0	0.010	0.006	27.423	0.001	0.001	0.000	0.000	0.000	0.000
226	B	226	VAL	0	0.077	0.021	26.269	-0.004	-0.004	0.000	0.000	0.000	0.000
227	B	227	ASP	-1	-0.862	-0.928	28.620	-0.019	-0.019	0.000	0.000	0.000	0.000
228	B	228	ARG	1	0.964	0.983	32.063	-0.001	-0.001	0.000	0.000	0.000	0.000
229	B	229	PHE	0	-0.016	-0.016	25.100	-0.002	-0.002	0.000	0.000	0.000	0.000
230	B	230	ASN	0	0.048	0.019	28.748	-0.012	-0.012	0.000	0.000	0.000	0.000
231	B	231	GLU	-1	-0.927	-0.949	30.732	-0.024	-0.024	0.000	0.000	0.000	0.000
232	B	232	TRP	0	-0.010	-0.003	26.642	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	233	ALA	0	0.005	0.001	28.501	-0.004	-0.004	0.000	0.000	0.000	0.000
234	B	234	VAL	0	0.018	0.015	29.968	-0.007	-0.007	0.000	0.000	0.000	0.000
235	B	235	HIS	0	-0.073	-0.028	32.896	0.000	0.000	0.000	0.000	0.000	0.000
236	B	236	ASN	0	-0.101	-0.070	29.930	0.000	0.000	0.000	0.000	0.000	0.000
237	B	237	GLY	0	0.046	0.041	29.158	-0.006	-0.006	0.000	0.000	0.000	0.000
238	B	238	MET	0	-0.047	-0.025	22.645	-0.010	-0.010	0.000	0.000	0.000	0.000
239	B	239	THR	0	0.037	0.025	25.919	0.005	0.005	0.000	0.000	0.000	0.000
240	B	240	THR	0	0.004	0.015	26.978	0.002	0.002	0.000	0.000	0.000	0.000
241	B	241	VAL	0	-0.079	-0.052	23.957	-0.008	-0.008	0.000	0.000	0.000	0.000
242	B	242	VAL	0	-0.018	-0.014	26.343	0.009	0.009	0.000	0.000	0.000	0.000
243	B	243	ASN	0	-0.066	-0.044	23.892	0.016	0.016	0.000	0.000	0.000	0.000
244	B	244	THR	0	0.049	-0.003	22.824	-0.007	-0.007	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.857	-0.920	22.107	0.017	0.017	0.000	0.000	0.000	0.000
246	B	246	CYS	0	-0.039	-0.007	19.466	0.010	0.010	0.000	0.000	0.000	0.000
247	B	247	PHE	0	-0.014	-0.015	16.754	0.003	0.003	0.000	0.000	0.000	0.000
248	B	248	SER	0	-0.015	-0.004	17.632	0.029	0.029	0.000	0.000	0.000	0.000
249	B	249	ILE	0	0.005	-0.003	14.389	0.029	0.029	0.000	0.000	0.000	0.000
250	B	250	LEU	0	0.018	0.010	11.435	0.053	0.053	0.000	0.000	0.000	0.000
251	B	251	ALA	0	0.028	0.019	14.309	0.046	0.046	0.000	0.000	0.000	0.000
252	B	252	ALA	0	-0.045	-0.019	17.078	0.025	0.025	0.000	0.000	0.000	0.000
253	B	253	LYS	1	0.898	0.952	11.832	-0.503	-0.503	0.000	0.000	0.000	0.000
254	B	254	THR	0	-0.019	-0.020	11.418	0.054	0.054	0.000	0.000	0.000	0.000
255	B	255	GLY	0	0.009	0.021	13.922	0.002	0.002	0.000	0.000	0.000	0.000
256	B	256	VAL	0	-0.056	-0.018	16.250	-0.028	-0.028	0.000	0.000	0.000	0.000
257	B	257	ASP	-1	-0.762	-0.850	18.087	0.070	0.070	0.000	0.000	0.000	0.000
258	B	258	VAL	0	0.097	0.025	20.077	-0.006	-0.006	0.000	0.000	0.000	0.000
259	B	259	GLN	0	0.069	0.029	21.318	-0.009	-0.009	0.000	0.000	0.000	0.000
260	B	260	ARG	1	0.905	0.953	20.007	-0.128	-0.128	0.000	0.000	0.000	0.000
261	B	261	LEU	0	0.024	0.023	16.160	-0.007	-0.007	0.000	0.000	0.000	0.000
262	B	262	LEU	0	-0.007	0.003	20.074	-0.017	-0.017	0.000	0.000	0.000	0.000
263	B	263	ALA	0	0.023	0.017	23.283	-0.008	-0.008	0.000	0.000	0.000	0.000
264	B	264	SER	0	-0.026	-0.034	19.638	0.002	0.002	0.000	0.000	0.000	0.000
265	B	265	ILE	0	0.012	0.013	19.829	-0.010	-0.010	0.000	0.000	0.000	0.000
266	B	266	GLN	0	-0.017	-0.003	22.299	-0.001	-0.001	0.000	0.000	0.000	0.000
267	B	267	SER	0	-0.057	-0.035	23.173	0.000	0.000	0.000	0.000	0.000	0.000
268	B	268	LEU	0	-0.040	-0.022	18.050	-0.005	-0.005	0.000	0.000	0.000	0.000
269	B	269	HIS	0	-0.020	-0.012	22.435	-0.005	-0.005	0.000	0.000	0.000	0.000
270	B	270	LYS	1	0.936	0.966	25.388	0.034	0.034	0.000	0.000	0.000	0.000
271	B	271	ASN	0	-0.033	-0.004	23.726	0.001	0.001	0.000	0.000	0.000	0.000
272	B	272	PHE	0	0.016	0.011	22.031	-0.008	-0.008	0.000	0.000	0.000	0.000
273	B	273	GLY	0	0.041	0.020	21.263	-0.002	-0.002	0.000	0.000	0.000	0.000
274	B	274	GLY	0	-0.030	0.000	21.751	-0.003	-0.003	0.000	0.000	0.000	0.000
275	B	275	LYS	1	0.894	0.944	15.159	0.062	0.062	0.000	0.000	0.000	0.000
276	B	276	GLN	0	-0.002	0.021	14.288	0.024	0.024	0.000	0.000	0.000	0.000
277	B	277	ILE	0	-0.036	-0.019	11.500	0.049	0.049	0.000	0.000	0.000	0.000
278	B	278	LEU	0	0.005	0.006	6.331	-0.035	-0.035	0.000	0.000	0.000	0.000
279	B	279	GLY	0	0.015	0.006	9.501	-0.133	-0.133	0.000	0.000	0.000	0.000
280	B	280	TYR	0	-0.022	-0.027	9.982	0.048	0.048	0.000	0.000	0.000	0.000
281	B	281	THR	0	0.058	0.019	14.271	0.047	0.047	0.000	0.000	0.000	0.000
282	B	282	SER	0	0.015	0.016	16.279	-0.027	-0.027	0.000	0.000	0.000	0.000
283	B	283	LEU	0	0.000	-0.005	17.099	0.003	0.003	0.000	0.000	0.000	0.000
284	B	284	THR	0	0.020	-0.001	14.987	-0.002	-0.002	0.000	0.000	0.000	0.000
285	B	285	ASP	-1	-0.763	-0.864	16.986	-0.227	-0.227	0.000	0.000	0.000	0.000
286	B	286	GLU	-1	-0.911	-0.969	15.606	-0.480	-0.480	0.000	0.000	0.000	0.000
287	B	287	PHE	0	-0.030	-0.003	11.182	-0.028	-0.028	0.000	0.000	0.000	0.000
288	B	288	THR	0	0.041	-0.003	15.045	0.054	0.054	0.000	0.000	0.000	0.000
289	B	289	THR	0	0.038	-0.016	14.359	-0.054	-0.054	0.000	0.000	0.000	0.000
290	B	290	GLY	0	0.005	0.011	13.968	0.003	0.003	0.000	0.000	0.000	0.000
291	B	291	GLU	-1	-0.794	-0.838	12.856	-0.457	-0.457	0.000	0.000	0.000	0.000
292	B	292	VAL	0	0.028	0.021	9.173	-0.136	-0.136	0.000	0.000	0.000	0.000
293	B	293	ILE	0	-0.007	-0.009	9.104	-0.036	-0.036	0.000	0.000	0.000	0.000
294	B	294	ARG	1	0.952	0.973	10.042	0.426	0.426	0.000	0.000	0.000	0.000
295	B	295	GLN	0	0.004	-0.009	6.515	-0.308	-0.308	0.000	0.000	0.000	0.000
296	B	296	MET	0	-0.087	-0.017	4.775	-0.396	-0.320	-0.001	-0.011	-0.064	0.000
297	B	297	TYR	0	-0.032	-0.034	6.004	0.480	0.480	0.000	0.000	0.000	0.000
298	B	298	GLY	0	-0.014	0.019	8.543	0.085	0.085	0.000	0.000	0.000	0.000

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