FMO DATABASE

FMODB ID: ZVKVN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3973543.520747
FMO2-HF: Nuclear repulsion	3858045.962139
FMO2-HF: Total energy	-115497.558608
FMO2-MP2: Total energy	-115827.825635

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.
-3.314	1.313	0.405	-2.6	-2.433	0.001

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 : 0.029 / 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	0.013	0.002	3.791	-2.227	0.673	-0.024	-1.678	-1.198	0.010
4	B	4	ARG	1	0.918	0.971	6.836	1.519	1.519	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.849	0.925	10.019	0.493	0.493	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.069	-0.031	8.134	0.069	0.069	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.048	0.033	13.746	0.071	0.071	0.000	0.000	0.000	0.000
8	B	8	GLN	0	-0.050	-0.026	15.763	-0.026	-0.026	0.000	0.000	0.000	0.000
9	B	9	PRO	0	0.034	0.005	16.373	0.021	0.021	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.020	-0.006	19.025	0.016	0.016	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.011	0.022	22.592	0.024	0.024	0.000	0.000	0.000	0.000
12	B	12	VAL	0	-0.064	-0.043	24.093	0.018	0.018	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.034	0.010	25.162	0.015	0.015	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.829	-0.904	24.809	-0.224	-0.224	0.000	0.000	0.000	0.000
15	B	15	LYS	1	0.896	0.955	28.638	0.158	0.158	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.043	-0.017	30.784	0.013	0.013	0.000	0.000	0.000	0.000
17	B	17	ILE	0	-0.033	0.016	30.022	0.005	0.005	0.000	0.000	0.000	0.000
18	B	18	VAL	0	0.005	0.009	33.592	0.005	0.005	0.000	0.000	0.000	0.000
19	B	19	ARG	1	0.902	0.949	37.103	0.099	0.099	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.015	-0.013	39.320	0.006	0.006	0.000	0.000	0.000	0.000
21	B	21	CYS	0	-0.038	-0.017	41.928	-0.003	-0.003	0.000	0.000	0.000	0.000
22	B	22	TYR	0	0.077	0.024	44.877	0.004	0.004	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.012	0.020	47.970	-0.001	-0.001	0.000	0.000	0.000	0.000
24	B	24	ASN	0	-0.028	-0.023	48.995	-0.001	-0.001	0.000	0.000	0.000	0.000
25	B	25	MET	0	-0.042	0.006	44.532	-0.005	-0.005	0.000	0.000	0.000	0.000
26	B	26	ALA	0	0.024	-0.005	41.996	0.002	0.002	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.053	-0.016	38.301	-0.004	-0.004	0.000	0.000	0.000	0.000
28	B	28	ASN	0	-0.025	-0.013	34.577	0.003	0.003	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.025	0.002	36.732	0.003	0.003	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.038	-0.017	31.433	-0.007	-0.007	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.010	-0.015	35.188	0.005	0.005	0.000	0.000	0.000	0.000
32	B	32	LEU	0	-0.011	-0.007	32.641	-0.006	-0.006	0.000	0.000	0.000	0.000
33	B	33	GLY	0	0.052	0.028	36.590	0.005	0.005	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.843	-0.915	39.339	-0.069	-0.069	0.000	0.000	0.000	0.000
35	B	35	THR	0	-0.028	-0.013	40.153	0.005	0.005	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.004	-0.008	39.145	-0.006	-0.006	0.000	0.000	0.000	0.000
37	B	37	MET	0	-0.025	0.011	36.904	0.006	0.006	0.000	0.000	0.000	0.000
38	B	38	CYS	0	-0.006	-0.006	37.744	-0.005	-0.005	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.054	0.034	37.201	0.005	0.005	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.834	0.898	39.895	0.079	0.079	0.000	0.000	0.000	0.000
41	B	41	HIS	0	0.057	0.026	41.681	0.004	0.004	0.000	0.000	0.000	0.000
42	B	42	VAL	0	-0.026	-0.013	42.746	0.003	0.003	0.000	0.000	0.000	0.000
43	B	43	ILE	0	-0.032	-0.017	44.504	0.002	0.002	0.000	0.000	0.000	0.000
44	B	44	ALA	0	-0.008	0.010	47.130	0.004	0.004	0.000	0.000	0.000	0.000
45	B	45	SER	0	-0.034	-0.026	48.843	0.000	0.000	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.019	0.001	48.976	-0.002	-0.002	0.000	0.000	0.000	0.000
47	B	47	THR	0	-0.038	-0.025	49.867	0.003	0.003	0.000	0.000	0.000	0.000
48	B	48	THR	0	0.012	0.023	50.949	0.003	0.003	0.000	0.000	0.000	0.000
49	B	49	SER	0	-0.020	-0.004	51.191	-0.003	-0.003	0.000	0.000	0.000	0.000
50	B	50	THR	0	0.006	-0.009	50.495	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	51	ILE	0	-0.024	-0.022	47.189	0.002	0.002	0.000	0.000	0.000	0.000
52	B	52	ASP	-1	-0.814	-0.893	50.556	-0.055	-0.055	0.000	0.000	0.000	0.000
53	B	53	TYR	0	-0.022	-0.072	45.021	0.001	0.001	0.000	0.000	0.000	0.000
54	B	54	ASP	-1	-0.889	-0.936	50.310	-0.058	-0.058	0.000	0.000	0.000	0.000
55	B	55	TYR	0	-0.030	-0.007	52.815	0.001	0.001	0.000	0.000	0.000	0.000
56	B	56	ALA	0	0.012	0.008	51.106	0.001	0.001	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.028	-0.024	49.659	0.000	0.000	0.000	0.000	0.000	0.000
58	B	58	SER	0	-0.095	-0.049	52.481	0.002	0.002	0.000	0.000	0.000	0.000
59	B	59	VAL	0	-0.002	0.000	55.816	0.002	0.002	0.000	0.000	0.000	0.000
60	B	60	LEU	0	-0.057	-0.001	49.807	0.000	0.000	0.000	0.000	0.000	0.000
61	B	61	ARG	1	0.918	0.956	54.270	0.050	0.050	0.000	0.000	0.000	0.000
62	B	62	LEU	0	0.058	0.007	51.028	-0.002	-0.002	0.000	0.000	0.000	0.000
63	B	63	HIS	0	-0.034	-0.020	51.556	0.000	0.000	0.000	0.000	0.000	0.000
64	B	64	ASN	0	-0.022	-0.010	52.384	0.000	0.000	0.000	0.000	0.000	0.000
65	B	65	PHE	0	0.007	0.013	45.833	-0.002	-0.002	0.000	0.000	0.000	0.000
66	B	66	SER	0	-0.050	-0.016	46.594	0.003	0.003	0.000	0.000	0.000	0.000
67	B	67	ILE	0	0.016	0.008	41.677	-0.004	-0.004	0.000	0.000	0.000	0.000
68	B	68	SER	0	-0.009	0.002	41.765	0.002	0.002	0.000	0.000	0.000	0.000
69	B	69	SER	0	0.043	0.029	37.023	-0.005	-0.005	0.000	0.000	0.000	0.000
70	B	70	GLY	0	0.045	0.018	38.132	0.003	0.003	0.000	0.000	0.000	0.000
71	B	71	ASN	0	-0.016	-0.022	38.932	0.003	0.003	0.000	0.000	0.000	0.000
72	B	72	VAL	0	-0.018	0.006	41.832	0.006	0.006	0.000	0.000	0.000	0.000
73	B	73	PHE	0	0.014	0.001	42.919	-0.004	-0.004	0.000	0.000	0.000	0.000
74	B	74	LEU	0	-0.035	-0.011	40.941	0.003	0.003	0.000	0.000	0.000	0.000
75	B	75	GLY	0	-0.021	-0.005	45.608	0.001	0.001	0.000	0.000	0.000	0.000
76	B	76	VAL	0	0.015	-0.005	46.918	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	77	VAL	0	-0.047	-0.026	48.807	0.003	0.003	0.000	0.000	0.000	0.000
78	B	78	GLY	0	0.003	-0.007	49.240	0.003	0.003	0.000	0.000	0.000	0.000
79	B	79	VAL	0	-0.009	0.003	46.856	-0.003	-0.003	0.000	0.000	0.000	0.000
80	B	80	THR	0	0.008	0.007	46.307	0.003	0.003	0.000	0.000	0.000	0.000
81	B	81	MET	0	0.014	0.027	46.009	-0.005	-0.005	0.000	0.000	0.000	0.000
82	B	82	ARG	1	0.843	0.917	38.193	0.089	0.089	0.000	0.000	0.000	0.000
83	B	83	GLY	0	0.058	0.035	41.976	-0.005	-0.005	0.000	0.000	0.000	0.000
84	B	84	ALA	0	0.017	-0.005	39.806	0.002	0.002	0.000	0.000	0.000	0.000
85	B	85	LEU	0	-0.038	-0.009	36.974	-0.005	-0.005	0.000	0.000	0.000	0.000
86	B	86	LEU	0	0.000	-0.001	41.225	0.006	0.006	0.000	0.000	0.000	0.000
87	B	87	GLN	0	0.013	-0.004	41.746	-0.008	-0.008	0.000	0.000	0.000	0.000
88	B	88	ILE	0	-0.024	-0.018	42.844	0.005	0.005	0.000	0.000	0.000	0.000
89	B	89	LYS	1	0.874	0.945	43.749	0.061	0.061	0.000	0.000	0.000	0.000
90	B	90	VAL	0	0.028	0.005	42.830	0.002	0.002	0.000	0.000	0.000	0.000
91	B	91	ASN	0	-0.002	-0.014	46.033	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	92	GLN	0	-0.015	-0.006	43.819	0.000	0.000	0.000	0.000	0.000	0.000
93	B	93	ASN	0	0.033	0.009	39.672	-0.004	-0.004	0.000	0.000	0.000	0.000
94	B	94	ASN	0	-0.004	-0.002	34.669	0.003	0.003	0.000	0.000	0.000	0.000
95	B	95	VAL	0	-0.018	-0.007	37.114	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	96	HIS	0	-0.033	-0.013	32.448	-0.003	-0.003	0.000	0.000	0.000	0.000
97	B	97	THR	0	-0.004	-0.008	32.325	-0.010	-0.010	0.000	0.000	0.000	0.000
98	B	98	PRO	0	-0.006	0.016	28.965	0.005	0.005	0.000	0.000	0.000	0.000
99	B	99	LYS	1	0.962	0.969	29.074	0.097	0.097	0.000	0.000	0.000	0.000
100	B	100	TYR	0	-0.033	-0.024	29.297	-0.011	-0.011	0.000	0.000	0.000	0.000
101	B	101	THR	0	0.017	0.008	29.326	0.007	0.007	0.000	0.000	0.000	0.000
102	B	102	TYR	0	0.021	0.008	30.721	-0.007	-0.007	0.000	0.000	0.000	0.000
103	B	103	ARG	1	0.877	0.935	24.687	0.160	0.160	0.000	0.000	0.000	0.000
104	B	104	THR	0	-0.006	-0.004	29.726	-0.010	-0.010	0.000	0.000	0.000	0.000
105	B	105	VAL	0	-0.061	-0.026	25.707	0.001	0.001	0.000	0.000	0.000	0.000
106	B	106	ARG	1	0.956	0.959	27.057	0.114	0.114	0.000	0.000	0.000	0.000
107	B	107	PRO	0	0.012	-0.007	26.278	-0.015	-0.015	0.000	0.000	0.000	0.000
108	B	108	GLY	0	0.027	0.014	22.971	0.009	0.009	0.000	0.000	0.000	0.000
109	B	109	GLU	-1	-0.840	-0.914	21.390	-0.182	-0.182	0.000	0.000	0.000	0.000
110	B	110	SER	0	-0.040	-0.059	17.360	0.003	0.003	0.000	0.000	0.000	0.000
111	B	111	PHE	0	-0.034	-0.004	20.442	0.019	0.019	0.000	0.000	0.000	0.000
112	B	112	ASN	0	-0.028	-0.009	18.787	-0.080	-0.080	0.000	0.000	0.000	0.000
113	B	113	ILE	0	0.044	0.033	21.581	0.034	0.034	0.000	0.000	0.000	0.000
114	B	114	LEU	0	-0.005	-0.010	23.517	-0.026	-0.026	0.000	0.000	0.000	0.000
115	B	115	ALA	0	0.019	0.008	25.755	0.020	0.020	0.000	0.000	0.000	0.000
116	B	116	CYS	0	-0.049	-0.022	27.950	-0.004	-0.004	0.000	0.000	0.000	0.000
117	B	117	TYR	0	0.034	0.025	29.978	0.005	0.005	0.000	0.000	0.000	0.000
118	B	118	ASP	-1	-0.875	-0.938	34.169	-0.119	-0.119	0.000	0.000	0.000	0.000
119	B	119	GLY	0	0.018	0.004	35.759	0.005	0.005	0.000	0.000	0.000	0.000
120	B	120	ALA	0	-0.031	-0.009	32.631	0.000	0.000	0.000	0.000	0.000	0.000
121	B	121	ALA	0	0.005	-0.014	27.307	-0.003	-0.003	0.000	0.000	0.000	0.000
122	B	122	ALA	0	-0.020	-0.008	28.114	0.003	0.003	0.000	0.000	0.000	0.000
123	B	123	GLY	0	-0.004	0.001	24.112	-0.013	-0.013	0.000	0.000	0.000	0.000
124	B	124	VAL	0	-0.022	-0.009	19.748	0.015	0.015	0.000	0.000	0.000	0.000
125	B	125	TYR	0	0.002	0.006	19.105	-0.041	-0.041	0.000	0.000	0.000	0.000
126	B	126	GLY	0	0.038	0.027	17.847	0.032	0.032	0.000	0.000	0.000	0.000
127	B	127	VAL	0	-0.013	-0.009	18.866	0.000	0.000	0.000	0.000	0.000	0.000
128	B	128	ASN	0	-0.073	-0.078	19.366	0.007	0.007	0.000	0.000	0.000	0.000
129	B	129	MET	0	-0.016	0.033	21.738	0.009	0.009	0.000	0.000	0.000	0.000
130	B	130	ARG	1	0.939	0.978	24.795	0.178	0.178	0.000	0.000	0.000	0.000
131	B	131	SER	0	0.043	0.010	26.503	0.006	0.006	0.000	0.000	0.000	0.000
132	B	132	ASN	0	-0.047	-0.004	28.890	0.000	0.000	0.000	0.000	0.000	0.000
133	B	133	TYR	0	0.008	-0.013	30.205	0.004	0.004	0.000	0.000	0.000	0.000
134	B	134	THR	0	0.044	0.030	29.807	-0.003	-0.003	0.000	0.000	0.000	0.000
135	B	135	ILE	0	-0.021	-0.024	25.499	-0.011	-0.011	0.000	0.000	0.000	0.000
136	B	136	ARG	1	0.871	0.939	20.822	0.289	0.289	0.000	0.000	0.000	0.000
137	B	137	GLY	0	0.020	0.015	24.192	-0.028	-0.028	0.000	0.000	0.000	0.000
138	B	138	SER	0	-0.041	-0.030	25.753	0.010	0.010	0.000	0.000	0.000	0.000
139	B	139	PHE	0	-0.004	-0.014	27.376	-0.009	-0.009	0.000	0.000	0.000	0.000
140	B	140	ILE	0	0.060	0.035	30.673	0.007	0.007	0.000	0.000	0.000	0.000
141	B	141	ASN	0	0.024	-0.013	33.764	0.000	0.000	0.000	0.000	0.000	0.000
142	B	142	GLY	0	0.051	0.020	36.484	-0.002	-0.002	0.000	0.000	0.000	0.000
143	B	143	ALA	0	0.010	0.023	32.046	0.000	0.000	0.000	0.000	0.000	0.000
144	B	144	CYS	0	-0.037	-0.007	33.413	-0.006	-0.006	0.000	0.000	0.000	0.000
145	B	145	GLY	0	0.030	-0.005	34.995	0.003	0.003	0.000	0.000	0.000	0.000
146	B	146	SER	0	-0.054	-0.019	29.519	-0.004	-0.004	0.000	0.000	0.000	0.000
147	B	147	PRO	0	0.024	0.015	28.342	0.002	0.002	0.000	0.000	0.000	0.000
148	B	148	GLY	0	0.002	-0.010	26.054	-0.019	-0.019	0.000	0.000	0.000	0.000
149	B	149	TYR	0	-0.035	-0.035	20.905	0.021	0.021	0.000	0.000	0.000	0.000
150	B	150	ASN	0	0.037	0.013	20.769	-0.058	-0.058	0.000	0.000	0.000	0.000
151	B	151	ILE	0	-0.030	-0.005	20.321	0.025	0.025	0.000	0.000	0.000	0.000
152	B	152	ASN	0	-0.008	-0.010	20.352	-0.013	-0.013	0.000	0.000	0.000	0.000
153	B	153	ASN	0	0.012	-0.008	21.158	0.022	0.022	0.000	0.000	0.000	0.000
154	B	154	GLY	0	0.011	0.010	22.629	0.015	0.015	0.000	0.000	0.000	0.000
155	B	155	THR	0	-0.031	-0.005	24.601	0.010	0.010	0.000	0.000	0.000	0.000
156	B	156	VAL	0	-0.026	-0.006	25.022	-0.016	-0.016	0.000	0.000	0.000	0.000
157	B	157	GLU	-1	-0.898	-0.948	25.504	-0.144	-0.144	0.000	0.000	0.000	0.000
158	B	158	PHE	0	0.003	-0.014	26.558	-0.017	-0.017	0.000	0.000	0.000	0.000
159	B	159	CYS	0	-0.005	-0.003	25.738	0.007	0.007	0.000	0.000	0.000	0.000
160	B	160	TYR	0	-0.013	0.018	28.418	0.003	0.003	0.000	0.000	0.000	0.000
161	B	161	LEU	0	0.017	0.023	30.346	-0.006	-0.006	0.000	0.000	0.000	0.000
162	B	162	HIS	0	0.026	0.017	31.309	0.002	0.002	0.000	0.000	0.000	0.000
163	B	163	GLN	0	-0.003	-0.016	33.005	0.010	0.010	0.000	0.000	0.000	0.000
164	B	164	LEU	0	0.022	0.018	35.355	0.005	0.005	0.000	0.000	0.000	0.000
165	B	165	GLU	-1	-0.888	-0.933	33.327	-0.159	-0.159	0.000	0.000	0.000	0.000
166	B	166	LEU	0	0.006	0.012	34.730	0.008	0.008	0.000	0.000	0.000	0.000
167	B	167	GLY	0	0.015	0.003	36.222	-0.003	-0.003	0.000	0.000	0.000	0.000
168	B	168	SER	0	-0.153	-0.147	33.262	0.000	0.000	0.000	0.000	0.000	0.000
169	B	169	GLY	0	0.032	0.020	32.795	-0.007	-0.007	0.000	0.000	0.000	0.000
170	B	170	CYS	0	-0.096	-0.031	29.936	-0.012	-0.012	0.000	0.000	0.000	0.000
171	B	171	HIS	0	-0.036	-0.043	29.295	0.001	0.001	0.000	0.000	0.000	0.000
172	B	172	VAL	0	0.054	0.022	30.815	-0.006	-0.006	0.000	0.000	0.000	0.000
173	B	173	GLY	0	0.059	0.020	32.534	0.000	0.000	0.000	0.000	0.000	0.000
174	B	174	SER	0	0.019	0.011	33.431	0.005	0.005	0.000	0.000	0.000	0.000
175	B	175	ASP	-1	-0.768	-0.863	32.811	-0.116	-0.116	0.000	0.000	0.000	0.000
176	B	176	LEU	0	-0.015	-0.030	31.904	0.003	0.003	0.000	0.000	0.000	0.000
177	B	177	ASP	-1	-0.909	-0.937	35.140	-0.086	-0.086	0.000	0.000	0.000	0.000
178	B	178	GLY	0	-0.061	-0.020	37.333	0.006	0.006	0.000	0.000	0.000	0.000
179	B	179	VAL	0	0.004	0.002	37.248	0.005	0.005	0.000	0.000	0.000	0.000
180	B	180	MET	0	-0.023	0.001	36.387	-0.010	-0.010	0.000	0.000	0.000	0.000
181	B	181	TYR	0	-0.029	-0.047	30.420	0.003	0.003	0.000	0.000	0.000	0.000
182	B	182	GLY	0	-0.016	-0.028	34.397	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	183	GLY	0	-0.054	-0.016	35.680	0.005	0.005	0.000	0.000	0.000	0.000
184	B	184	TYR	0	-0.031	-0.007	34.456	0.005	0.005	0.000	0.000	0.000	0.000
185	B	185	GLU	-1	-0.898	-0.967	39.480	-0.072	-0.072	0.000	0.000	0.000	0.000
186	B	186	ASP	-1	-0.792	-0.883	41.065	-0.089	-0.089	0.000	0.000	0.000	0.000
187	B	187	GLN	0	0.016	0.025	42.415	0.005	0.005	0.000	0.000	0.000	0.000
188	B	188	PRO	0	-0.012	0.005	43.813	-0.004	-0.004	0.000	0.000	0.000	0.000
189	B	189	THR	0	-0.018	-0.008	45.430	-0.002	-0.002	0.000	0.000	0.000	0.000
190	B	190	LEU	0	-0.001	0.007	43.755	-0.003	-0.003	0.000	0.000	0.000	0.000
191	B	191	GLN	0	0.050	0.032	40.598	0.003	0.003	0.000	0.000	0.000	0.000
192	B	192	VAL	0	-0.020	-0.017	39.116	-0.004	-0.004	0.000	0.000	0.000	0.000
193	B	193	GLU	-1	-0.783	-0.812	32.404	-0.136	-0.136	0.000	0.000	0.000	0.000
194	B	194	GLY	0	0.027	0.016	35.723	0.005	0.005	0.000	0.000	0.000	0.000
195	B	195	ALA	0	0.028	0.012	34.074	-0.007	-0.007	0.000	0.000	0.000	0.000
196	B	196	SER	0	-0.048	-0.021	29.060	-0.006	-0.006	0.000	0.000	0.000	0.000
197	B	197	SER	0	-0.054	-0.027	28.327	0.008	0.008	0.000	0.000	0.000	0.000
198	B	198	LEU	0	-0.009	-0.001	22.289	-0.009	-0.009	0.000	0.000	0.000	0.000
199	B	199	PHE	0	0.053	0.010	21.778	0.016	0.016	0.000	0.000	0.000	0.000
200	B	200	THR	0	0.015	-0.032	21.208	-0.022	-0.022	0.000	0.000	0.000	0.000
201	B	201	GLU	-1	-0.789	-0.897	20.562	-0.109	-0.109	0.000	0.000	0.000	0.000
202	B	202	ASN	0	-0.011	-0.014	17.724	0.006	0.006	0.000	0.000	0.000	0.000
203	B	203	VAL	0	-0.013	0.009	16.391	-0.031	-0.031	0.000	0.000	0.000	0.000
204	B	204	LEU	0	-0.035	-0.015	16.256	-0.004	-0.004	0.000	0.000	0.000	0.000
205	B	205	ALA	0	0.002	0.014	14.119	0.017	0.017	0.000	0.000	0.000	0.000
206	B	206	PHE	0	0.003	0.002	11.602	-0.024	-0.024	0.000	0.000	0.000	0.000
207	B	207	LEU	0	-0.013	-0.011	11.492	-0.019	-0.019	0.000	0.000	0.000	0.000
208	B	208	TYR	0	-0.018	-0.033	12.060	0.044	0.044	0.000	0.000	0.000	0.000
209	B	209	ALA	0	0.038	0.014	7.788	0.092	0.092	0.000	0.000	0.000	0.000
210	B	210	ALA	0	-0.012	-0.009	7.260	0.027	0.027	0.000	0.000	0.000	0.000
211	B	211	LEU	0	-0.046	-0.016	8.451	0.117	0.117	0.000	0.000	0.000	0.000
212	B	212	ILE	0	-0.025	-0.005	5.276	0.121	0.121	0.000	0.000	0.000	0.000
213	B	213	ASN	0	-0.048	-0.027	2.878	-1.604	0.091	0.430	-0.921	-1.204	-0.009
214	B	214	GLY	0	0.024	0.027	5.213	-0.021	0.011	-0.001	-0.001	-0.031	0.000
215	B	215	SER	0	-0.055	-0.023	7.969	-0.071	-0.071	0.000	0.000	0.000	0.000
216	B	216	THR	0	0.042	-0.007	10.058	-0.022	-0.022	0.000	0.000	0.000	0.000
217	B	217	TRP	0	-0.034	-0.009	13.409	0.004	0.004	0.000	0.000	0.000	0.000
218	B	218	TRP	0	0.002	-0.005	12.509	-0.004	-0.004	0.000	0.000	0.000	0.000
219	B	219	LEU	0	-0.045	-0.015	16.177	-0.010	-0.010	0.000	0.000	0.000	0.000
220	B	220	SER	0	0.050	0.033	18.196	0.014	0.014	0.000	0.000	0.000	0.000
221	B	221	SER	0	0.009	0.003	21.732	0.010	0.010	0.000	0.000	0.000	0.000
222	B	222	SER	0	-0.033	-0.010	24.083	0.001	0.001	0.000	0.000	0.000	0.000
223	B	223	ARG	1	0.904	0.931	23.884	-0.061	-0.061	0.000	0.000	0.000	0.000
224	B	224	ILE	0	-0.031	-0.001	26.484	-0.001	-0.001	0.000	0.000	0.000	0.000
225	B	225	ALA	0	0.006	0.006	27.412	0.000	0.000	0.000	0.000	0.000	0.000
226	B	226	VAL	0	0.078	0.022	26.120	-0.004	-0.004	0.000	0.000	0.000	0.000
227	B	227	ASP	-1	-0.867	-0.934	28.611	-0.032	-0.032	0.000	0.000	0.000	0.000
228	B	228	ARG	1	0.963	0.986	32.031	0.008	0.008	0.000	0.000	0.000	0.000
229	B	229	PHE	0	-0.017	-0.021	25.137	-0.002	-0.002	0.000	0.000	0.000	0.000
230	B	230	ASN	0	0.057	0.022	28.705	-0.012	-0.012	0.000	0.000	0.000	0.000
231	B	231	GLU	-1	-0.934	-0.952	30.721	-0.033	-0.033	0.000	0.000	0.000	0.000
232	B	232	TRP	0	-0.010	-0.005	26.853	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	233	ALA	0	-0.004	-0.006	28.532	-0.004	-0.004	0.000	0.000	0.000	0.000
234	B	234	VAL	0	0.026	0.019	29.954	-0.007	-0.007	0.000	0.000	0.000	0.000
235	B	235	HIS	0	-0.055	-0.014	32.882	0.001	0.001	0.000	0.000	0.000	0.000
236	B	236	ASN	0	-0.108	-0.072	29.903	0.001	0.001	0.000	0.000	0.000	0.000
237	B	237	GLY	0	0.033	0.031	29.142	-0.007	-0.007	0.000	0.000	0.000	0.000
238	B	238	MET	0	-0.045	-0.026	22.630	-0.010	-0.010	0.000	0.000	0.000	0.000
239	B	239	THR	0	0.044	0.032	25.713	0.005	0.005	0.000	0.000	0.000	0.000
240	B	240	THR	0	-0.009	0.007	26.967	-0.001	-0.001	0.000	0.000	0.000	0.000
241	B	241	VAL	0	-0.053	-0.037	24.027	-0.009	-0.009	0.000	0.000	0.000	0.000
242	B	242	VAL	0	-0.020	-0.008	26.353	0.010	0.010	0.000	0.000	0.000	0.000
243	B	243	ASN	0	-0.057	-0.023	23.992	0.020	0.020	0.000	0.000	0.000	0.000
244	B	244	THR	0	0.028	-0.017	22.814	-0.004	-0.004	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.820	-0.898	22.107	-0.004	-0.004	0.000	0.000	0.000	0.000
246	B	246	CYS	0	-0.054	-0.022	19.438	0.007	0.007	0.000	0.000	0.000	0.000
247	B	247	PHE	0	-0.025	-0.016	16.807	-0.003	-0.003	0.000	0.000	0.000	0.000
248	B	248	SER	0	-0.003	0.007	17.633	0.027	0.027	0.000	0.000	0.000	0.000
249	B	249	ILE	0	0.005	-0.002	14.424	0.029	0.029	0.000	0.000	0.000	0.000
250	B	250	LEU	0	0.016	0.007	11.433	0.051	0.051	0.000	0.000	0.000	0.000
251	B	251	ALA	0	0.036	0.022	14.310	0.045	0.045	0.000	0.000	0.000	0.000
252	B	252	ALA	0	-0.045	-0.018	17.076	0.028	0.028	0.000	0.000	0.000	0.000
253	B	253	LYS	1	0.888	0.944	11.835	-0.396	-0.396	0.000	0.000	0.000	0.000
254	B	254	THR	0	-0.013	-0.015	11.425	0.055	0.055	0.000	0.000	0.000	0.000
255	B	255	GLY	0	0.013	0.023	13.917	0.008	0.008	0.000	0.000	0.000	0.000
256	B	256	VAL	0	-0.065	-0.024	16.241	-0.023	-0.023	0.000	0.000	0.000	0.000
257	B	257	ASP	-1	-0.803	-0.897	18.080	0.040	0.040	0.000	0.000	0.000	0.000
258	B	258	VAL	0	0.092	0.026	20.069	-0.006	-0.006	0.000	0.000	0.000	0.000
259	B	259	GLN	0	0.065	0.026	21.310	-0.007	-0.007	0.000	0.000	0.000	0.000
260	B	260	ARG	1	0.906	0.952	20.171	-0.108	-0.108	0.000	0.000	0.000	0.000
261	B	261	LEU	0	0.014	0.016	16.130	-0.006	-0.006	0.000	0.000	0.000	0.000
262	B	262	LEU	0	0.003	0.006	20.061	-0.016	-0.016	0.000	0.000	0.000	0.000
263	B	263	ALA	0	0.019	0.014	23.270	-0.007	-0.007	0.000	0.000	0.000	0.000
264	B	264	SER	0	-0.032	-0.036	19.581	0.004	0.004	0.000	0.000	0.000	0.000
265	B	265	ILE	0	0.012	0.014	20.001	-0.009	-0.009	0.000	0.000	0.000	0.000
266	B	266	GLN	0	-0.024	-0.006	22.242	0.000	0.000	0.000	0.000	0.000	0.000
267	B	267	SER	0	-0.037	-0.021	23.262	0.001	0.001	0.000	0.000	0.000	0.000
268	B	268	LEU	0	-0.041	-0.023	18.019	-0.004	-0.004	0.000	0.000	0.000	0.000
269	B	269	HIS	0	0.000	0.001	22.374	-0.004	-0.004	0.000	0.000	0.000	0.000
270	B	270	LYS	1	0.922	0.961	25.321	0.040	0.040	0.000	0.000	0.000	0.000
271	B	271	ASN	0	-0.021	0.006	23.328	0.005	0.005	0.000	0.000	0.000	0.000
272	B	272	PHE	0	0.012	0.007	21.657	-0.008	-0.008	0.000	0.000	0.000	0.000
273	B	273	GLY	0	0.037	0.019	21.190	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	274	GLY	0	-0.034	-0.005	21.682	-0.002	-0.002	0.000	0.000	0.000	0.000
275	B	275	LYS	1	0.899	0.943	14.947	0.066	0.066	0.000	0.000	0.000	0.000
276	B	276	GLN	0	0.000	0.020	14.288	0.023	0.023	0.000	0.000	0.000	0.000
277	B	277	ILE	0	-0.030	-0.015	11.385	0.051	0.051	0.000	0.000	0.000	0.000
278	B	278	LEU	0	-0.001	0.004	6.321	-0.035	-0.035	0.000	0.000	0.000	0.000
279	B	279	GLY	0	0.013	0.006	9.426	-0.129	-0.129	0.000	0.000	0.000	0.000
280	B	280	TYR	0	-0.020	-0.029	9.884	0.048	0.048	0.000	0.000	0.000	0.000
281	B	281	THR	0	0.049	0.013	14.188	0.051	0.051	0.000	0.000	0.000	0.000
282	B	282	SER	0	0.015	0.017	16.203	-0.030	-0.030	0.000	0.000	0.000	0.000
283	B	283	LEU	0	0.006	-0.002	17.028	0.000	0.000	0.000	0.000	0.000	0.000
284	B	284	THR	0	0.017	-0.006	14.852	0.000	0.000	0.000	0.000	0.000	0.000
285	B	285	ASP	-1	-0.779	-0.887	16.972	-0.247	-0.247	0.000	0.000	0.000	0.000
286	B	286	GLU	-1	-0.924	-0.969	15.588	-0.506	-0.506	0.000	0.000	0.000	0.000
287	B	287	PHE	0	-0.011	0.010	11.741	-0.036	-0.036	0.000	0.000	0.000	0.000
288	B	288	THR	0	0.043	0.020	15.040	0.056	0.056	0.000	0.000	0.000	0.000
289	B	289	THR	0	0.048	-0.010	14.359	-0.060	-0.060	0.000	0.000	0.000	0.000
290	B	290	GLY	0	0.000	0.008	13.972	-0.005	-0.005	0.000	0.000	0.000	0.000
291	B	291	GLU	-1	-0.800	-0.855	12.810	-0.532	-0.532	0.000	0.000	0.000	0.000
292	B	292	VAL	0	0.029	0.022	9.084	-0.148	-0.148	0.000	0.000	0.000	0.000
293	B	293	ILE	0	-0.006	-0.006	9.110	-0.064	-0.064	0.000	0.000	0.000	0.000
294	B	294	ARG	1	0.958	0.971	9.980	0.443	0.443	0.000	0.000	0.000	0.000
295	B	295	GLN	0	0.017	-0.001	6.606	-0.379	-0.379	0.000	0.000	0.000	0.000
296	B	296	MET	0	-0.092	-0.017	4.923	-0.430	-0.430	0.000	0.000	0.000	0.000
297	B	297	TYR	0	-0.025	-0.026	5.891	0.503	0.503	0.000	0.000	0.000	0.000
298	B	298	GLY	0	-0.021	0.013	8.446	0.120	0.120	0.000	0.000	0.000	0.000

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