FMO DATABASE

FMODB ID: N29KQ

Calculation Name: 5HAS-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HAS

Chain ID: D

ChEMBL ID:

UniProt ID: A0A140

Base Structure: X-ray

Registration Date: 2023-09-26

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	353
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5525212.517821
FMO2-HF: Nuclear repulsion	5384766.144673
FMO2-HF: Total energy	-140446.373147
FMO2-MP2: Total energy	-140852.184776

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(D:7:VAL)

Summations of interaction energy for fragment #1(D:7:VAL)

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.
-2.434	1.695	0.566	-1.389	-3.303	0.001

Interaction energy analysis for fragmet #1(D:7:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.015

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	D	9	SER	0	0.067	0.033	3.143	-2.328	-0.511	0.026	-0.721	-1.121	0.001
4	D	10	SER	0	-0.092	-0.050	3.422	-0.641	0.408	0.042	-0.362	-0.729	-0.001
5	D	11	LEU	0	-0.070	-0.033	4.629	0.336	0.566	-0.001	-0.018	-0.210	0.000
6	D	12	ASP	-1	-0.836	-0.923	6.967	0.185	0.185	0.000	0.000	0.000	0.000
7	D	13	ILE	0	-0.094	-0.032	7.519	0.210	0.210	0.000	0.000	0.000	0.000
8	D	25	ALA	0	0.035	0.018	15.310	-0.004	-0.004	0.000	0.000	0.000	0.000
9	D	26	GLU	-1	-0.847	-0.928	14.824	-0.255	-0.255	0.000	0.000	0.000	0.000
10	D	27	LEU	0	-0.042	-0.049	13.349	0.007	0.007	0.000	0.000	0.000	0.000
11	D	28	ALA	0	0.001	0.006	10.451	-0.035	-0.035	0.000	0.000	0.000	0.000
12	D	29	GLU	-1	-0.847	-0.927	10.486	-0.245	-0.245	0.000	0.000	0.000	0.000
13	D	30	LYS	1	0.884	0.956	12.804	0.205	0.205	0.000	0.000	0.000	0.000
14	D	31	ALA	0	-0.013	-0.009	8.002	0.038	0.038	0.000	0.000	0.000	0.000
15	D	32	LEU	0	0.019	0.008	7.297	0.006	0.006	0.000	0.000	0.000	0.000
16	D	33	ALA	0	-0.008	-0.008	9.570	0.108	0.108	0.000	0.000	0.000	0.000
17	D	34	ALA	0	-0.082	-0.046	10.706	0.051	0.051	0.000	0.000	0.000	0.000
18	D	35	ILE	0	-0.052	-0.026	5.132	0.004	0.004	0.000	0.000	0.000	0.000
19	D	36	LYS	1	0.831	0.916	9.078	0.043	0.043	0.000	0.000	0.000	0.000
20	D	37	GLU	-1	-0.853	-0.918	10.804	0.396	0.396	0.000	0.000	0.000	0.000
21	D	38	ASN	0	-0.089	-0.063	13.304	-0.043	-0.043	0.000	0.000	0.000	0.000
22	D	39	ASP	-1	-0.836	-0.899	13.052	0.220	0.220	0.000	0.000	0.000	0.000
23	D	40	GLN	0	-0.008	0.004	11.432	-0.046	-0.046	0.000	0.000	0.000	0.000
24	D	41	GLN	0	-0.031	-0.014	10.622	-0.005	-0.005	0.000	0.000	0.000	0.000
25	D	42	LEU	0	-0.063	-0.036	8.001	0.051	0.051	0.000	0.000	0.000	0.000
26	D	43	PRO	0	0.038	0.026	6.405	-0.027	-0.027	0.000	0.000	0.000	0.000
27	D	44	ASP	-1	-0.824	-0.906	9.173	-0.166	-0.166	0.000	0.000	0.000	0.000
28	D	45	PRO	0	0.021	-0.003	8.829	-0.056	-0.056	0.000	0.000	0.000	0.000
29	D	46	GLU	-1	-0.764	-0.835	9.916	-0.249	-0.249	0.000	0.000	0.000	0.000
30	D	47	VAL	0	-0.053	-0.037	10.078	-0.027	-0.027	0.000	0.000	0.000	0.000
31	D	48	VAL	0	0.035	0.024	4.838	-0.058	-0.058	0.000	0.000	0.000	0.000
32	D	49	PHE	0	-0.064	-0.023	7.901	-0.099	-0.099	0.000	0.000	0.000	0.000
33	D	50	ALA	0	0.020	0.013	9.931	-0.017	-0.017	0.000	0.000	0.000	0.000
34	D	51	PRO	0	0.006	0.007	8.943	0.025	0.025	0.000	0.000	0.000	0.000
35	D	52	LEU	0	0.018	0.012	5.460	0.019	0.019	0.000	0.000	0.000	0.000
36	D	53	GLN	0	-0.008	-0.026	10.019	0.054	0.054	0.000	0.000	0.000	0.000
37	D	54	LEU	0	-0.036	-0.015	13.286	0.040	0.040	0.000	0.000	0.000	0.000
38	D	55	ALA	0	0.047	0.021	11.765	0.028	0.028	0.000	0.000	0.000	0.000
39	D	56	THR	0	-0.026	-0.009	12.408	0.023	0.023	0.000	0.000	0.000	0.000
40	D	57	LYS	1	0.914	0.959	14.793	0.270	0.270	0.000	0.000	0.000	0.000
41	D	58	SER	0	-0.020	-0.015	16.024	0.025	0.025	0.000	0.000	0.000	0.000
42	D	59	GLY	0	0.020	0.024	18.565	0.020	0.020	0.000	0.000	0.000	0.000
43	D	60	THR	0	-0.044	-0.030	18.113	0.012	0.012	0.000	0.000	0.000	0.000
44	D	61	ILE	0	-0.015	0.018	15.974	-0.042	-0.042	0.000	0.000	0.000	0.000
45	D	62	PRO	0	0.054	0.008	12.820	0.030	0.030	0.000	0.000	0.000	0.000
46	D	63	LEU	0	0.048	0.036	12.513	-0.086	-0.086	0.000	0.000	0.000	0.000
47	D	64	THR	0	0.029	0.013	12.072	-0.065	-0.065	0.000	0.000	0.000	0.000
48	D	65	THR	0	0.014	-0.010	12.810	0.003	0.003	0.000	0.000	0.000	0.000
49	D	66	THR	0	-0.013	-0.019	7.316	-0.013	-0.013	0.000	0.000	0.000	0.000
50	D	67	ALA	0	0.013	0.013	7.780	-0.174	-0.174	0.000	0.000	0.000	0.000
51	D	68	LEU	0	-0.005	-0.012	8.849	-0.003	-0.003	0.000	0.000	0.000	0.000
52	D	69	ASP	-1	-0.856	-0.902	6.957	-0.712	-0.712	0.000	0.000	0.000	0.000
53	D	70	CYS	0	-0.021	0.001	3.150	-0.361	0.162	0.118	-0.126	-0.515	0.000
54	D	71	ILE	0	0.031	0.013	5.504	0.185	0.185	0.000	0.000	0.000	0.000
55	D	72	GLY	0	0.034	0.010	7.944	0.081	0.081	0.000	0.000	0.000	0.000
56	D	73	LYS	1	0.829	0.901	5.484	0.689	0.689	0.000	0.000	0.000	0.000
57	D	74	LEU	0	-0.012	-0.010	2.612	-0.486	0.024	0.381	-0.162	-0.728	0.001
58	D	75	ILE	0	-0.022	0.000	6.365	0.038	0.038	0.000	0.000	0.000	0.000
59	D	76	SER	0	-0.044	-0.029	9.279	0.034	0.034	0.000	0.000	0.000	0.000
60	D	77	TYR	0	-0.017	0.004	6.695	0.081	0.081	0.000	0.000	0.000	0.000
61	D	78	SER	0	-0.045	-0.037	8.798	-0.016	-0.016	0.000	0.000	0.000	0.000
62	D	79	TYR	0	-0.051	-0.025	6.281	-0.020	-0.020	0.000	0.000	0.000	0.000
63	D	80	PHE	0	0.024	0.012	7.558	0.000	0.000	0.000	0.000	0.000	0.000
64	D	81	SER	0	0.046	0.024	10.530	0.019	0.019	0.000	0.000	0.000	0.000
65	D	82	ALA	0	-0.027	-0.027	13.906	-0.003	-0.003	0.000	0.000	0.000	0.000
66	D	96	PRO	0	0.054	0.006	19.321	0.002	0.002	0.000	0.000	0.000	0.000
67	D	97	LEU	0	-0.028	0.016	11.535	-0.008	-0.008	0.000	0.000	0.000	0.000
68	D	98	ILE	0	0.041	0.014	13.291	-0.018	-0.018	0.000	0.000	0.000	0.000
69	D	99	GLU	-1	-0.806	-0.862	15.264	-0.111	-0.111	0.000	0.000	0.000	0.000
70	D	100	ARG	1	0.845	0.882	15.912	0.162	0.162	0.000	0.000	0.000	0.000
71	D	101	ALA	0	0.022	0.031	11.779	-0.019	-0.019	0.000	0.000	0.000	0.000
72	D	102	ILE	0	-0.005	-0.010	13.669	-0.018	-0.018	0.000	0.000	0.000	0.000
73	D	103	ASP	-1	-0.795	-0.882	16.069	-0.137	-0.137	0.000	0.000	0.000	0.000
74	D	104	THR	0	-0.013	-0.010	13.479	-0.002	-0.002	0.000	0.000	0.000	0.000
75	D	105	ILE	0	-0.006	-0.006	11.957	-0.016	-0.016	0.000	0.000	0.000	0.000
76	D	106	CYS	0	-0.096	-0.058	15.624	0.011	0.011	0.000	0.000	0.000	0.000
77	D	107	ASP	-1	-0.879	-0.936	18.859	-0.161	-0.161	0.000	0.000	0.000	0.000
78	D	108	CYS	0	-0.084	-0.029	16.545	-0.008	-0.008	0.000	0.000	0.000	0.000
79	D	109	PHE	0	-0.050	-0.037	19.242	0.005	0.005	0.000	0.000	0.000	0.000
80	D	110	GLN	0	-0.013	-0.011	22.315	0.015	0.015	0.000	0.000	0.000	0.000
81	D	111	GLY	0	0.042	0.029	25.692	0.010	0.010	0.000	0.000	0.000	0.000
82	D	112	GLU	-1	-0.875	-0.916	26.619	-0.094	-0.094	0.000	0.000	0.000	0.000
83	D	113	THR	0	-0.014	-0.011	27.738	-0.003	-0.003	0.000	0.000	0.000	0.000
84	D	114	THR	0	-0.028	-0.002	21.799	-0.008	-0.008	0.000	0.000	0.000	0.000
85	D	115	LEU	0	0.076	0.044	20.349	0.007	0.007	0.000	0.000	0.000	0.000
86	D	116	VAL	0	0.041	0.019	21.724	-0.008	-0.008	0.000	0.000	0.000	0.000
87	D	117	GLU	-1	-0.843	-0.938	18.058	-0.170	-0.170	0.000	0.000	0.000	0.000
88	D	118	ILE	0	0.024	0.015	16.285	-0.022	-0.022	0.000	0.000	0.000	0.000
89	D	119	GLN	0	-0.012	-0.006	18.217	0.002	0.002	0.000	0.000	0.000	0.000
90	D	120	LEU	0	-0.037	-0.019	18.159	0.004	0.004	0.000	0.000	0.000	0.000
91	D	121	GLN	0	-0.023	-0.012	10.957	0.063	0.063	0.000	0.000	0.000	0.000
92	D	122	ILE	0	0.015	0.030	14.969	-0.015	-0.015	0.000	0.000	0.000	0.000
93	D	123	VAL	0	-0.006	-0.004	16.839	0.006	0.006	0.000	0.000	0.000	0.000
94	D	124	LYS	1	0.946	0.973	14.566	0.218	0.218	0.000	0.000	0.000	0.000
95	D	125	SER	0	-0.004	-0.011	12.473	-0.013	-0.013	0.000	0.000	0.000	0.000
96	D	126	LEU	0	-0.019	-0.015	13.613	0.012	0.012	0.000	0.000	0.000	0.000
97	D	127	LEU	0	-0.039	-0.021	16.560	0.015	0.015	0.000	0.000	0.000	0.000
98	D	128	ALA	0	0.025	0.016	12.185	0.016	0.016	0.000	0.000	0.000	0.000
99	D	129	ALA	0	0.013	0.011	13.734	0.016	0.016	0.000	0.000	0.000	0.000
100	D	130	VAL	0	-0.042	-0.014	14.531	0.017	0.017	0.000	0.000	0.000	0.000
101	D	131	LEU	0	-0.057	-0.032	17.250	0.018	0.018	0.000	0.000	0.000	0.000
102	D	132	ASN	0	0.044	0.028	13.527	0.008	0.008	0.000	0.000	0.000	0.000
103	D	133	ASP	-1	-0.901	-0.949	14.667	-0.012	-0.012	0.000	0.000	0.000	0.000
104	D	134	LYS	1	0.921	0.973	12.708	-0.024	-0.024	0.000	0.000	0.000	0.000
105	D	135	ILE	0	-0.033	0.004	12.844	0.006	0.006	0.000	0.000	0.000	0.000
106	D	136	ILE	0	-0.005	0.000	15.947	-0.008	-0.008	0.000	0.000	0.000	0.000
107	D	137	VAL	0	0.003	0.008	17.724	0.005	0.005	0.000	0.000	0.000	0.000
108	D	138	HIS	1	0.872	0.931	19.534	0.051	0.051	0.000	0.000	0.000	0.000
109	D	139	GLY	0	0.040	0.022	22.795	-0.005	-0.005	0.000	0.000	0.000	0.000
110	D	140	ALA	0	0.017	0.000	24.185	-0.005	-0.005	0.000	0.000	0.000	0.000
111	D	141	GLY	0	0.031	0.016	20.145	-0.005	-0.005	0.000	0.000	0.000	0.000
112	D	142	LEU	0	-0.004	0.005	20.509	-0.009	-0.009	0.000	0.000	0.000	0.000
113	D	143	LEU	0	-0.032	-0.034	21.994	-0.002	-0.002	0.000	0.000	0.000	0.000
114	D	144	LYS	1	0.774	0.860	21.432	0.117	0.117	0.000	0.000	0.000	0.000
115	D	145	ALA	0	0.051	0.029	19.170	-0.003	-0.003	0.000	0.000	0.000	0.000
116	D	146	VAL	0	0.006	-0.006	20.921	-0.001	-0.001	0.000	0.000	0.000	0.000
117	D	147	ARG	1	0.776	0.853	24.066	0.075	0.075	0.000	0.000	0.000	0.000
118	D	148	GLN	0	0.041	0.041	20.935	0.007	0.007	0.000	0.000	0.000	0.000
119	D	149	VAL	0	0.011	0.004	21.903	0.000	0.000	0.000	0.000	0.000	0.000
120	D	150	TYR	0	0.017	0.017	23.620	0.005	0.005	0.000	0.000	0.000	0.000
121	D	151	ASN	0	-0.019	-0.029	26.551	0.008	0.008	0.000	0.000	0.000	0.000
122	D	152	ILE	0	-0.006	0.022	21.494	0.002	0.002	0.000	0.000	0.000	0.000
123	D	153	PHE	0	-0.009	-0.015	25.845	0.004	0.004	0.000	0.000	0.000	0.000
124	D	154	LEU	0	-0.074	-0.017	28.409	0.005	0.005	0.000	0.000	0.000	0.000
125	D	155	LEU	0	0.036	0.008	29.135	0.006	0.006	0.000	0.000	0.000	0.000
126	D	156	SER	0	-0.005	0.000	26.414	0.003	0.003	0.000	0.000	0.000	0.000
127	D	157	ARG	1	0.787	0.861	28.782	0.082	0.082	0.000	0.000	0.000	0.000
128	D	158	SER	0	0.004	0.010	26.042	0.007	0.007	0.000	0.000	0.000	0.000
129	D	159	THR	0	0.030	-0.012	28.453	-0.003	-0.003	0.000	0.000	0.000	0.000
130	D	160	ALA	0	0.046	0.028	25.979	0.002	0.002	0.000	0.000	0.000	0.000
131	D	161	ASN	0	0.001	0.019	22.435	0.006	0.006	0.000	0.000	0.000	0.000
132	D	162	GLN	0	0.028	0.027	25.193	0.003	0.003	0.000	0.000	0.000	0.000
133	D	163	GLN	0	0.025	0.016	26.759	0.000	0.000	0.000	0.000	0.000	0.000
134	D	164	VAL	0	0.010	-0.001	21.941	0.003	0.003	0.000	0.000	0.000	0.000
135	D	165	ALA	0	0.023	0.029	23.843	-0.002	-0.002	0.000	0.000	0.000	0.000
136	D	166	GLN	0	0.015	0.002	24.841	0.001	0.001	0.000	0.000	0.000	0.000
137	D	167	GLY	0	-0.018	0.003	26.439	0.005	0.005	0.000	0.000	0.000	0.000
138	D	168	THR	0	0.010	-0.010	20.571	0.002	0.002	0.000	0.000	0.000	0.000
139	D	169	LEU	0	-0.017	-0.001	23.531	0.003	0.003	0.000	0.000	0.000	0.000
140	D	170	THR	0	-0.012	-0.029	25.719	0.006	0.006	0.000	0.000	0.000	0.000
141	D	171	GLN	0	0.007	0.011	21.896	-0.001	-0.001	0.000	0.000	0.000	0.000
142	D	172	MET	0	-0.027	0.011	19.661	0.007	0.007	0.000	0.000	0.000	0.000
143	D	173	VAL	0	0.001	-0.005	24.185	0.005	0.005	0.000	0.000	0.000	0.000
144	D	174	GLY	0	0.027	0.013	27.742	0.004	0.004	0.000	0.000	0.000	0.000
145	D	175	THR	0	-0.002	-0.023	22.757	0.006	0.006	0.000	0.000	0.000	0.000
146	D	176	VAL	0	-0.039	-0.012	25.024	0.004	0.004	0.000	0.000	0.000	0.000
147	D	177	PHE	0	0.038	0.009	26.906	0.004	0.004	0.000	0.000	0.000	0.000
148	D	178	GLU	-1	-0.801	-0.868	27.847	-0.019	-0.019	0.000	0.000	0.000	0.000
149	D	179	ARG	1	0.852	0.933	20.122	0.058	0.058	0.000	0.000	0.000	0.000
150	D	180	VAL	0	0.019	0.011	27.792	0.003	0.003	0.000	0.000	0.000	0.000
151	D	181	LYS	1	0.829	0.893	31.049	0.023	0.023	0.000	0.000	0.000	0.000
152	D	182	THR	0	-0.018	-0.010	28.421	0.003	0.003	0.000	0.000	0.000	0.000
153	D	183	ARG	1	0.790	0.867	27.964	0.016	0.016	0.000	0.000	0.000	0.000
154	D	184	LEU	0	-0.028	-0.019	31.807	0.002	0.002	0.000	0.000	0.000	0.000
155	D	185	HIS	0	0.047	0.036	34.268	0.000	0.000	0.000	0.000	0.000	0.000
156	D	186	MET	0	-0.002	-0.015	28.602	0.001	0.001	0.000	0.000	0.000	0.000
157	D	187	LYS	1	0.868	0.953	34.649	0.016	0.016	0.000	0.000	0.000	0.000
158	D	188	GLU	-1	-0.935	-0.971	37.028	-0.006	-0.006	0.000	0.000	0.000	0.000
159	D	189	ALA	0	-0.007	0.008	37.136	0.001	0.001	0.000	0.000	0.000	0.000
160	D	190	ARG	1	0.781	0.864	34.057	0.009	0.009	0.000	0.000	0.000	0.000
161	D	191	ALA	0	-0.040	-0.005	38.870	0.000	0.000	0.000	0.000	0.000	0.000
162	D	192	ASN	0	-0.073	-0.030	41.982	0.001	0.001	0.000	0.000	0.000	0.000
163	D	244	LYS	1	1.001	0.997	62.391	0.015	0.015	0.000	0.000	0.000	0.000
164	D	245	LEU	0	-0.079	-0.048	55.523	0.000	0.000	0.000	0.000	0.000	0.000
165	D	246	THR	0	-0.026	-0.029	58.287	0.000	0.000	0.000	0.000	0.000	0.000
166	D	247	LEU	0	0.022	-0.012	52.444	-0.001	-0.001	0.000	0.000	0.000	0.000
167	D	248	LYS	1	0.957	0.976	53.295	0.020	0.020	0.000	0.000	0.000	0.000
168	D	249	ASP	-1	-0.793	-0.878	53.483	-0.020	-0.020	0.000	0.000	0.000	0.000
169	D	250	LEU	0	-0.034	-0.022	50.454	0.000	0.000	0.000	0.000	0.000	0.000
170	D	251	GLU	-1	-0.808	-0.869	48.856	-0.029	-0.029	0.000	0.000	0.000	0.000
171	D	252	HIS	0	0.000	0.014	49.104	-0.001	-0.001	0.000	0.000	0.000	0.000
172	D	253	ARG	1	0.836	0.922	50.648	0.020	0.020	0.000	0.000	0.000	0.000
173	D	254	LYS	1	0.817	0.903	41.715	0.032	0.032	0.000	0.000	0.000	0.000
174	D	255	SER	0	-0.021	-0.005	47.654	0.000	0.000	0.000	0.000	0.000	0.000
175	D	256	PHE	0	0.027	0.027	39.316	0.001	0.001	0.000	0.000	0.000	0.000
176	D	257	ASP	-1	-0.767	-0.866	43.285	-0.032	-0.032	0.000	0.000	0.000	0.000
177	D	258	ASP	-1	-0.704	-0.812	37.862	-0.037	-0.037	0.000	0.000	0.000	0.000
178	D	259	SER	0	-0.057	-0.058	38.443	-0.003	-0.003	0.000	0.000	0.000	0.000
179	D	260	HIS	0	-0.001	-0.014	36.318	0.000	0.000	0.000	0.000	0.000	0.000
180	D	261	MET	0	-0.017	0.014	33.166	0.000	0.000	0.000	0.000	0.000	0.000
181	D	262	GLY	0	-0.011	0.004	32.498	-0.001	-0.001	0.000	0.000	0.000	0.000
182	D	263	ASP	-1	-0.784	-0.875	27.849	-0.065	-0.065	0.000	0.000	0.000	0.000
183	D	264	GLY	0	0.026	0.014	28.130	-0.001	-0.001	0.000	0.000	0.000	0.000
184	D	265	PRO	0	0.022	0.007	25.880	-0.005	-0.005	0.000	0.000	0.000	0.000
185	D	266	THR	0	-0.021	-0.047	19.539	0.002	0.002	0.000	0.000	0.000	0.000
186	D	267	MET	0	-0.053	-0.015	21.731	0.004	0.004	0.000	0.000	0.000	0.000
187	D	268	VAL	0	0.021	-0.004	16.504	-0.007	-0.007	0.000	0.000	0.000	0.000
188	D	269	SER	0	-0.056	-0.018	19.776	0.007	0.007	0.000	0.000	0.000	0.000
189	D	270	GLN	0	0.005	-0.020	15.012	0.006	0.006	0.000	0.000	0.000	0.000
190	D	294	THR	0	-0.055	-0.053	31.498	0.001	0.001	0.000	0.000	0.000	0.000
191	D	295	PRO	0	0.037	0.004	33.733	-0.001	-0.001	0.000	0.000	0.000	0.000
192	D	296	GLU	-1	-0.797	-0.873	33.893	-0.008	-0.008	0.000	0.000	0.000	0.000
193	D	297	SER	0	-0.017	-0.026	29.017	-0.003	-0.003	0.000	0.000	0.000	0.000
194	D	298	LEU	0	-0.025	-0.014	30.602	-0.002	-0.002	0.000	0.000	0.000	0.000
195	D	299	ASP	-1	-0.850	-0.906	32.231	-0.019	-0.019	0.000	0.000	0.000	0.000
196	D	300	ALA	0	0.021	0.008	30.532	-0.003	-0.003	0.000	0.000	0.000	0.000
197	D	301	GLU	-1	-0.813	-0.890	26.911	-0.014	-0.014	0.000	0.000	0.000	0.000
198	D	302	ASP	-1	-0.819	-0.884	29.095	-0.016	-0.016	0.000	0.000	0.000	0.000
199	D	303	GLU	-1	-0.720	-0.871	31.752	-0.029	-0.029	0.000	0.000	0.000	0.000
200	D	304	ALA	0	-0.037	0.000	26.855	-0.003	-0.003	0.000	0.000	0.000	0.000
201	D	305	TYR	0	0.049	0.020	24.058	-0.006	-0.006	0.000	0.000	0.000	0.000
202	D	306	ILE	0	0.014	0.005	28.625	-0.002	-0.002	0.000	0.000	0.000	0.000
203	D	307	ARG	1	0.823	0.896	30.594	0.031	0.031	0.000	0.000	0.000	0.000
204	D	308	ASP	-1	-0.794	-0.897	25.874	-0.057	-0.057	0.000	0.000	0.000	0.000
205	D	309	ALA	0	-0.004	-0.008	28.712	-0.003	-0.003	0.000	0.000	0.000	0.000
206	D	310	TYR	0	-0.041	-0.046	31.025	0.000	0.000	0.000	0.000	0.000	0.000
207	D	311	LEU	0	-0.015	0.000	29.453	0.000	0.000	0.000	0.000	0.000	0.000
208	D	312	VAL	0	0.012	0.015	27.879	-0.003	-0.003	0.000	0.000	0.000	0.000
209	D	313	PHE	0	0.022	0.002	30.648	0.000	0.000	0.000	0.000	0.000	0.000
210	D	314	ARG	1	0.900	0.944	33.369	0.046	0.046	0.000	0.000	0.000	0.000
211	D	315	SER	0	-0.034	-0.019	31.403	-0.001	-0.001	0.000	0.000	0.000	0.000
212	D	316	PHE	0	0.036	0.008	29.193	0.000	0.000	0.000	0.000	0.000	0.000
213	D	317	CYS	0	-0.011	0.006	34.785	0.002	0.002	0.000	0.000	0.000	0.000
214	D	318	ASN	0	-0.018	-0.003	36.686	0.002	0.002	0.000	0.000	0.000	0.000
215	D	319	LEU	0	-0.049	0.003	32.305	0.000	0.000	0.000	0.000	0.000	0.000
216	D	320	SER	0	0.037	0.020	37.022	0.002	0.002	0.000	0.000	0.000	0.000
217	D	321	THR	0	-0.025	-0.020	39.811	0.002	0.002	0.000	0.000	0.000	0.000
218	D	322	LYS	1	0.879	0.937	37.713	0.050	0.050	0.000	0.000	0.000	0.000
219	D	323	ILE	0	0.018	0.022	42.853	0.001	0.001	0.000	0.000	0.000	0.000
220	D	324	LEU	0	-0.046	-0.013	43.003	-0.002	-0.002	0.000	0.000	0.000	0.000
221	D	325	PRO	0	0.008	0.007	46.977	0.001	0.001	0.000	0.000	0.000	0.000
222	D	326	PRO	0	0.014	-0.004	44.052	0.001	0.001	0.000	0.000	0.000	0.000
223	D	327	ASP	-1	-0.861	-0.935	47.229	-0.035	-0.035	0.000	0.000	0.000	0.000
224	D	328	GLN	0	-0.057	-0.037	46.205	0.001	0.001	0.000	0.000	0.000	0.000
225	D	329	LEU	0	-0.047	-0.014	44.127	-0.002	-0.002	0.000	0.000	0.000	0.000
226	D	330	TYR	0	0.040	0.021	41.418	0.001	0.001	0.000	0.000	0.000	0.000
227	D	331	ASP	-1	-0.803	-0.922	43.292	-0.037	-0.037	0.000	0.000	0.000	0.000
228	D	332	LEU	0	-0.039	-0.015	43.026	-0.002	-0.002	0.000	0.000	0.000	0.000
229	D	333	ARG	1	0.904	0.946	39.870	0.041	0.041	0.000	0.000	0.000	0.000
230	D	334	GLY	0	0.030	0.031	38.841	-0.003	-0.003	0.000	0.000	0.000	0.000
231	D	335	GLN	0	0.030	0.009	34.622	0.000	0.000	0.000	0.000	0.000	0.000
232	D	336	PRO	0	0.057	0.022	37.376	-0.001	-0.001	0.000	0.000	0.000	0.000
233	D	337	MET	0	0.048	0.034	39.790	0.001	0.001	0.000	0.000	0.000	0.000
234	D	338	ARG	1	0.800	0.878	32.144	0.066	0.066	0.000	0.000	0.000	0.000
235	D	339	SER	0	-0.006	0.003	35.118	0.000	0.000	0.000	0.000	0.000	0.000
236	D	340	LYS	1	0.861	0.931	36.180	0.038	0.038	0.000	0.000	0.000	0.000
237	D	341	LEU	0	0.009	-0.004	38.604	0.001	0.001	0.000	0.000	0.000	0.000
238	D	342	ILE	0	0.011	0.012	30.822	0.002	0.002	0.000	0.000	0.000	0.000
239	D	343	SER	0	-0.036	-0.043	34.703	-0.001	-0.001	0.000	0.000	0.000	0.000
240	D	344	LEU	0	0.002	0.005	35.687	0.001	0.001	0.000	0.000	0.000	0.000
241	D	345	HIS	0	-0.001	-0.004	35.671	0.002	0.002	0.000	0.000	0.000	0.000
242	D	346	LEU	0	-0.012	0.018	30.583	0.002	0.002	0.000	0.000	0.000	0.000
243	D	347	ILE	0	-0.005	-0.001	34.219	0.002	0.002	0.000	0.000	0.000	0.000
244	D	348	HIS	0	0.018	0.004	36.977	0.001	0.001	0.000	0.000	0.000	0.000
245	D	349	THR	0	-0.001	-0.016	32.827	0.002	0.002	0.000	0.000	0.000	0.000
246	D	350	LEU	0	-0.030	-0.009	31.178	0.002	0.002	0.000	0.000	0.000	0.000
247	D	351	LEU	0	-0.021	-0.016	35.151	0.002	0.002	0.000	0.000	0.000	0.000
248	D	352	ASN	0	-0.040	-0.021	38.213	0.003	0.003	0.000	0.000	0.000	0.000
249	D	353	ASN	0	-0.009	0.000	33.524	0.004	0.004	0.000	0.000	0.000	0.000
250	D	354	HIS	0	-0.014	-0.030	31.240	0.001	0.001	0.000	0.000	0.000	0.000
251	D	355	ILE	0	0.019	0.029	36.045	0.000	0.000	0.000	0.000	0.000	0.000
252	D	356	THR	0	0.030	0.004	37.956	-0.001	-0.001	0.000	0.000	0.000	0.000
253	D	357	VAL	0	-0.008	-0.002	34.113	0.001	0.001	0.000	0.000	0.000	0.000
254	D	358	PHE	0	-0.030	-0.011	36.611	0.000	0.000	0.000	0.000	0.000	0.000
255	D	359	THR	0	0.026	-0.008	40.075	0.000	0.000	0.000	0.000	0.000	0.000
256	D	360	SER	0	0.009	0.024	39.975	0.001	0.001	0.000	0.000	0.000	0.000
257	D	361	PRO	0	0.009	-0.001	41.861	-0.001	-0.001	0.000	0.000	0.000	0.000
258	D	362	LEU	0	0.034	0.020	39.023	-0.001	-0.001	0.000	0.000	0.000	0.000
259	D	363	CYS	0	-0.049	-0.009	37.226	-0.001	-0.001	0.000	0.000	0.000	0.000
260	D	364	THR	0	-0.041	-0.031	38.045	0.000	0.000	0.000	0.000	0.000	0.000
261	D	365	ILE	0	0.013	0.002	35.281	-0.001	-0.001	0.000	0.000	0.000	0.000
262	D	366	ARG	1	0.766	0.877	36.660	0.020	0.020	0.000	0.000	0.000	0.000
263	D	367	ASN	0	0.008	0.008	38.478	-0.003	-0.003	0.000	0.000	0.000	0.000
264	D	368	THR	0	-0.005	-0.008	37.662	0.001	0.001	0.000	0.000	0.000	0.000
265	D	369	LYS	1	0.870	0.934	40.040	0.027	0.027	0.000	0.000	0.000	0.000
266	D	370	ASN	0	0.008	-0.016	43.036	-0.001	-0.001	0.000	0.000	0.000	0.000
267	D	371	ASN	0	-0.015	-0.004	37.609	0.000	0.000	0.000	0.000	0.000	0.000
268	D	372	GLU	-1	-0.847	-0.897	40.802	-0.016	-0.016	0.000	0.000	0.000	0.000
269	D	373	PRO	0	-0.023	-0.005	41.018	-0.002	-0.002	0.000	0.000	0.000	0.000
270	D	374	THR	0	0.002	-0.003	41.577	0.001	0.001	0.000	0.000	0.000	0.000
271	D	375	ASN	0	0.007	0.002	41.409	-0.001	-0.001	0.000	0.000	0.000	0.000
272	D	376	PHE	0	0.018	0.008	34.880	-0.001	-0.001	0.000	0.000	0.000	0.000
273	D	377	LEU	0	0.023	0.006	40.213	-0.001	-0.001	0.000	0.000	0.000	0.000
274	D	378	GLN	0	-0.021	-0.023	42.659	-0.001	-0.001	0.000	0.000	0.000	0.000
275	D	379	ALA	0	0.001	0.007	40.307	-0.001	-0.001	0.000	0.000	0.000	0.000
276	D	380	ILE	0	-0.029	-0.015	37.900	-0.001	-0.001	0.000	0.000	0.000	0.000
277	D	381	LYS	1	0.803	0.900	40.989	0.019	0.019	0.000	0.000	0.000	0.000
278	D	382	TYR	0	-0.012	-0.013	43.269	-0.001	-0.001	0.000	0.000	0.000	0.000
279	D	383	TYR	0	0.022	-0.023	40.101	-0.001	-0.001	0.000	0.000	0.000	0.000
280	D	384	LEU	0	0.034	0.019	41.405	-0.001	-0.001	0.000	0.000	0.000	0.000
281	D	385	CYS	0	-0.041	-0.025	42.968	0.001	0.001	0.000	0.000	0.000	0.000
282	D	386	LEU	0	0.013	0.029	43.327	0.000	0.000	0.000	0.000	0.000	0.000
283	D	387	SER	0	-0.009	-0.011	41.362	0.000	0.000	0.000	0.000	0.000	0.000
284	D	388	ILE	0	0.034	0.014	43.771	0.000	0.000	0.000	0.000	0.000	0.000
285	D	389	THR	0	0.003	-0.025	46.771	0.001	0.001	0.000	0.000	0.000	0.000
286	D	390	ARG	1	0.738	0.851	45.446	0.032	0.032	0.000	0.000	0.000	0.000
287	D	391	ASN	0	-0.079	-0.053	43.368	-0.002	-0.002	0.000	0.000	0.000	0.000
288	D	392	GLY	0	0.042	0.010	47.160	0.000	0.000	0.000	0.000	0.000	0.000
289	D	393	ALA	0	0.010	0.005	49.672	0.001	0.001	0.000	0.000	0.000	0.000
290	D	394	SER	0	-0.046	-0.008	48.592	0.000	0.000	0.000	0.000	0.000	0.000
291	D	395	SER	0	0.026	0.003	50.656	0.000	0.000	0.000	0.000	0.000	0.000
292	D	396	VAL	0	0.015	0.011	46.239	0.000	0.000	0.000	0.000	0.000	0.000
293	D	397	ASP	-1	-0.750	-0.856	48.191	-0.024	-0.024	0.000	0.000	0.000	0.000
294	D	398	ARG	1	0.980	0.993	42.022	0.036	0.036	0.000	0.000	0.000	0.000
295	D	399	VAL	0	0.007	0.001	43.565	-0.001	-0.001	0.000	0.000	0.000	0.000
296	D	400	PHE	0	0.046	0.041	45.489	0.000	0.000	0.000	0.000	0.000	0.000
297	D	401	ASP	-1	-0.793	-0.896	46.643	-0.024	-0.024	0.000	0.000	0.000	0.000
298	D	402	ILE	0	-0.038	-0.020	40.914	0.000	0.000	0.000	0.000	0.000	0.000
299	D	403	CYS	0	-0.053	-0.023	44.194	0.000	0.000	0.000	0.000	0.000	0.000
300	D	404	CYS	0	-0.026	-0.008	46.182	0.001	0.001	0.000	0.000	0.000	0.000
301	D	405	GLU	-1	-0.801	-0.865	44.049	-0.020	-0.020	0.000	0.000	0.000	0.000
302	D	406	ILE	0	-0.049	-0.024	41.072	0.001	0.001	0.000	0.000	0.000	0.000
303	D	407	PHE	0	0.002	-0.001	44.349	0.001	0.001	0.000	0.000	0.000	0.000
304	D	408	TRP	0	0.010	0.001	46.582	0.001	0.001	0.000	0.000	0.000	0.000
305	D	409	LEU	0	-0.019	-0.005	41.598	0.001	0.001	0.000	0.000	0.000	0.000
306	D	410	MET	0	0.000	-0.008	45.788	0.001	0.001	0.000	0.000	0.000	0.000
307	D	411	LEU	0	-0.014	-0.005	47.410	0.001	0.001	0.000	0.000	0.000	0.000
308	D	412	LYS	1	0.894	0.965	46.452	0.016	0.016	0.000	0.000	0.000	0.000
309	D	413	TYR	0	0.012	0.003	44.287	0.001	0.001	0.000	0.000	0.000	0.000
310	D	414	MET	0	-0.036	-0.001	42.905	0.000	0.000	0.000	0.000	0.000	0.000
311	D	415	ARG	1	0.916	0.962	48.454	0.013	0.013	0.000	0.000	0.000	0.000
312	D	416	SER	0	0.042	0.012	52.202	0.000	0.000	0.000	0.000	0.000	0.000
313	D	417	SER	0	0.023	0.009	48.241	0.000	0.000	0.000	0.000	0.000	0.000
314	D	418	PHE	0	0.048	0.014	45.070	-0.001	-0.001	0.000	0.000	0.000	0.000
315	D	419	LYS	1	0.845	0.940	51.147	0.014	0.014	0.000	0.000	0.000	0.000
316	D	420	ASN	0	-0.010	-0.008	54.651	0.001	0.001	0.000	0.000	0.000	0.000
317	D	421	GLU	-1	-0.763	-0.876	50.349	-0.019	-0.019	0.000	0.000	0.000	0.000
318	D	422	ILE	0	0.027	0.009	50.966	0.000	0.000	0.000	0.000	0.000	0.000
319	D	423	GLU	-1	-0.840	-0.905	53.540	-0.014	-0.014	0.000	0.000	0.000	0.000
320	D	424	VAL	0	0.006	0.013	54.829	0.000	0.000	0.000	0.000	0.000	0.000
321	D	425	PHE	0	0.005	-0.008	49.287	0.000	0.000	0.000	0.000	0.000	0.000
322	D	426	LEU	0	0.001	-0.001	54.395	0.000	0.000	0.000	0.000	0.000	0.000
323	D	427	ASN	0	-0.047	-0.029	57.064	0.000	0.000	0.000	0.000	0.000	0.000
324	D	428	GLU	-1	-0.841	-0.923	56.517	-0.019	-0.019	0.000	0.000	0.000	0.000
325	D	429	ILE	0	-0.053	-0.012	52.054	-0.001	-0.001	0.000	0.000	0.000	0.000
326	D	430	TYR	0	0.013	0.006	50.312	0.000	0.000	0.000	0.000	0.000	0.000
327	D	431	LEU	0	0.020	0.006	56.991	0.000	0.000	0.000	0.000	0.000	0.000
328	D	432	ALA	0	0.028	0.026	59.465	0.000	0.000	0.000	0.000	0.000	0.000
329	D	433	LEU	0	-0.055	-0.028	55.713	0.000	0.000	0.000	0.000	0.000	0.000
330	D	434	LEU	0	0.004	-0.010	59.099	0.000	0.000	0.000	0.000	0.000	0.000
331	D	435	ALA	0	0.021	0.025	61.869	0.000	0.000	0.000	0.000	0.000	0.000
332	D	436	ARG	1	0.912	0.963	57.680	0.020	0.020	0.000	0.000	0.000	0.000
333	D	437	ARG	1	0.982	0.984	63.746	0.013	0.013	0.000	0.000	0.000	0.000
334	D	438	ASN	0	0.021	0.019	63.097	0.000	0.000	0.000	0.000	0.000	0.000
335	D	439	ALA	0	-0.011	0.006	59.411	-0.001	-0.001	0.000	0.000	0.000	0.000
336	D	440	PRO	0	0.036	0.010	55.894	0.001	0.001	0.000	0.000	0.000	0.000
337	D	441	LEU	0	0.033	0.012	58.207	0.000	0.000	0.000	0.000	0.000	0.000
338	D	442	SER	0	-0.008	-0.026	53.957	0.001	0.001	0.000	0.000	0.000	0.000
339	D	443	GLN	0	-0.015	-0.028	52.616	0.001	0.001	0.000	0.000	0.000	0.000
340	D	444	LYS	1	0.790	0.885	54.792	0.017	0.017	0.000	0.000	0.000	0.000
341	D	445	LEU	0	0.004	0.001	56.834	0.001	0.001	0.000	0.000	0.000	0.000
342	D	446	THR	0	-0.017	-0.009	50.500	0.001	0.001	0.000	0.000	0.000	0.000
343	D	447	PHE	0	0.006	0.000	53.512	0.000	0.000	0.000	0.000	0.000	0.000
344	D	448	VAL	0	0.005	-0.009	54.877	0.001	0.001	0.000	0.000	0.000	0.000
345	D	449	GLY	0	0.026	0.023	54.288	0.001	0.001	0.000	0.000	0.000	0.000
346	D	450	ILE	0	-0.056	-0.031	49.741	0.000	0.000	0.000	0.000	0.000	0.000
347	D	451	LEU	0	-0.008	-0.006	53.216	0.001	0.001	0.000	0.000	0.000	0.000
348	D	452	LYS	1	0.860	0.919	56.609	0.012	0.012	0.000	0.000	0.000	0.000
349	D	453	ARG	1	0.810	0.873	47.619	0.019	0.019	0.000	0.000	0.000	0.000
350	D	454	LEU	0	-0.022	-0.013	53.784	0.000	0.000	0.000	0.000	0.000	0.000
351	D	455	CYS	0	-0.106	-0.045	55.347	0.001	0.001	0.000	0.000	0.000	0.000
352	D	456	GLU	-1	-0.869	-0.920	55.411	-0.010	-0.010	0.000	0.000	0.000	0.000
353	D	457	ASP	-1	-0.941	-0.961	51.768	-0.011	-0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:7:VAL)