FMO DATABASE

FMODB ID: GY6J1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5496872.288223
FMO2-HF: Nuclear repulsion	5356428.592933
FMO2-HF: Total energy	-140443.69529
FMO2-MP2: Total energy	-140849.646616

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.
-4.775	0.051	0.281	-1.698	-3.407	0.003

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 : 0.003 / q_NPA : -0.009

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	0.047	0.012	3.160	-3.091	-0.541	0.100	-1.035	-1.615	0.005
4	D	10	SER	0	-0.053	-0.033	2.960	-1.975	-0.743	0.069	-0.417	-0.883	-0.002
5	D	11	LEU	0	-0.049	-0.024	4.070	0.124	0.433	0.000	-0.039	-0.269	0.000
6	D	12	ASP	-1	-0.865	-0.917	6.785	0.474	0.474	0.000	0.000	0.000	0.000
7	D	13	ILE	0	-0.119	-0.044	7.134	0.055	0.055	0.000	0.000	0.000	0.000
8	D	25	ALA	0	0.017	-0.004	15.904	-0.004	-0.004	0.000	0.000	0.000	0.000
9	D	26	GLU	-1	-0.891	-0.953	15.716	-0.195	-0.195	0.000	0.000	0.000	0.000
10	D	27	LEU	0	-0.038	-0.034	13.713	-0.001	-0.001	0.000	0.000	0.000	0.000
11	D	28	ALA	0	0.013	0.008	10.977	-0.044	-0.044	0.000	0.000	0.000	0.000
12	D	29	GLU	-1	-0.811	-0.919	10.492	-0.198	-0.198	0.000	0.000	0.000	0.000
13	D	30	LYS	1	0.895	0.967	12.421	0.219	0.219	0.000	0.000	0.000	0.000
14	D	31	ALA	0	-0.021	-0.015	8.188	0.021	0.021	0.000	0.000	0.000	0.000
15	D	32	LEU	0	0.041	0.023	6.920	-0.066	-0.066	0.000	0.000	0.000	0.000
16	D	33	ALA	0	-0.022	-0.001	9.154	0.082	0.082	0.000	0.000	0.000	0.000
17	D	34	ALA	0	-0.089	-0.052	10.754	0.042	0.042	0.000	0.000	0.000	0.000
18	D	35	ILE	0	-0.051	-0.026	5.005	-0.033	-0.033	0.000	0.000	0.000	0.000
19	D	36	LYS	1	0.831	0.915	9.120	0.136	0.136	0.000	0.000	0.000	0.000
20	D	37	GLU	-1	-0.863	-0.911	11.797	0.255	0.255	0.000	0.000	0.000	0.000
21	D	38	ASN	0	-0.085	-0.063	13.592	-0.026	-0.026	0.000	0.000	0.000	0.000
22	D	39	ASP	-1	-0.842	-0.900	13.731	0.053	0.053	0.000	0.000	0.000	0.000
23	D	40	GLN	0	-0.020	-0.008	11.799	-0.010	-0.010	0.000	0.000	0.000	0.000
24	D	41	GLN	0	-0.031	-0.022	11.455	-0.028	-0.028	0.000	0.000	0.000	0.000
25	D	42	LEU	0	-0.038	-0.021	7.824	-0.002	-0.002	0.000	0.000	0.000	0.000
26	D	43	PRO	0	0.027	0.024	6.203	0.015	0.015	0.000	0.000	0.000	0.000
27	D	44	ASP	-1	-0.860	-0.908	9.256	-0.264	-0.264	0.000	0.000	0.000	0.000
28	D	45	PRO	0	0.039	-0.010	9.488	-0.055	-0.055	0.000	0.000	0.000	0.000
29	D	46	GLU	-1	-0.851	-0.910	10.154	-0.319	-0.319	0.000	0.000	0.000	0.000
30	D	47	VAL	0	-0.039	-0.018	9.873	-0.005	-0.005	0.000	0.000	0.000	0.000
31	D	48	VAL	0	0.037	0.019	4.852	-0.043	-0.043	0.000	0.000	0.000	0.000
32	D	49	PHE	0	-0.057	-0.026	8.186	-0.068	-0.068	0.000	0.000	0.000	0.000
33	D	50	ALA	0	0.017	0.014	10.103	0.026	0.026	0.000	0.000	0.000	0.000
34	D	51	PRO	0	-0.010	0.003	9.274	0.044	0.044	0.000	0.000	0.000	0.000
35	D	52	LEU	0	0.027	0.008	5.661	0.051	0.051	0.000	0.000	0.000	0.000
36	D	53	GLN	0	0.056	0.026	10.212	0.053	0.053	0.000	0.000	0.000	0.000
37	D	54	LEU	0	-0.041	-0.033	13.469	0.041	0.041	0.000	0.000	0.000	0.000
38	D	55	ALA	0	0.069	0.037	12.084	0.037	0.037	0.000	0.000	0.000	0.000
39	D	56	THR	0	-0.072	-0.053	12.964	0.044	0.044	0.000	0.000	0.000	0.000
40	D	57	LYS	1	0.896	0.962	15.213	0.266	0.266	0.000	0.000	0.000	0.000
41	D	58	SER	0	-0.029	-0.001	16.434	0.031	0.031	0.000	0.000	0.000	0.000
42	D	59	GLY	0	0.046	0.031	18.233	0.021	0.021	0.000	0.000	0.000	0.000
43	D	60	THR	0	-0.033	-0.014	18.133	0.017	0.017	0.000	0.000	0.000	0.000
44	D	61	ILE	0	-0.022	0.026	15.577	-0.035	-0.035	0.000	0.000	0.000	0.000
45	D	62	PRO	0	0.061	-0.001	12.361	0.022	0.022	0.000	0.000	0.000	0.000
46	D	63	LEU	0	0.055	0.035	12.200	-0.061	-0.061	0.000	0.000	0.000	0.000
47	D	64	THR	0	-0.001	0.000	12.023	-0.070	-0.070	0.000	0.000	0.000	0.000
48	D	65	THR	0	0.017	-0.005	12.274	-0.021	-0.021	0.000	0.000	0.000	0.000
49	D	66	THR	0	0.007	-0.017	7.221	-0.007	-0.007	0.000	0.000	0.000	0.000
50	D	67	ALA	0	0.024	0.022	7.739	-0.183	-0.183	0.000	0.000	0.000	0.000
51	D	68	LEU	0	-0.008	-0.018	8.923	-0.054	-0.054	0.000	0.000	0.000	0.000
52	D	69	ASP	-1	-0.855	-0.906	7.971	-0.498	-0.498	0.000	0.000	0.000	0.000
53	D	70	CYS	0	-0.040	-0.021	3.873	-0.589	-0.173	0.088	-0.144	-0.360	0.000
54	D	71	ILE	0	0.021	0.012	5.939	0.057	0.057	0.000	0.000	0.000	0.000
55	D	72	GLY	0	0.044	0.021	8.529	0.060	0.060	0.000	0.000	0.000	0.000
56	D	73	LYS	1	0.839	0.953	5.542	0.591	0.591	0.000	0.000	0.000	0.000
57	D	74	LEU	0	-0.025	-0.012	3.267	-0.245	0.074	0.024	-0.063	-0.280	0.000
58	D	75	ILE	0	-0.073	-0.035	6.997	0.061	0.061	0.000	0.000	0.000	0.000
59	D	76	SER	0	-0.041	-0.056	9.606	0.043	0.043	0.000	0.000	0.000	0.000
60	D	77	TYR	0	-0.067	-0.013	6.973	0.063	0.063	0.000	0.000	0.000	0.000
61	D	78	SER	0	-0.011	-0.029	9.520	0.018	0.018	0.000	0.000	0.000	0.000
62	D	79	TYR	0	-0.063	-0.050	6.781	-0.016	-0.016	0.000	0.000	0.000	0.000
63	D	80	PHE	0	0.021	0.016	8.001	0.007	0.007	0.000	0.000	0.000	0.000
64	D	81	SER	0	0.019	-0.002	11.386	0.024	0.024	0.000	0.000	0.000	0.000
65	D	82	ALA	0	0.018	0.007	14.694	0.003	0.003	0.000	0.000	0.000	0.000
66	D	96	PRO	0	0.064	0.018	19.930	0.004	0.004	0.000	0.000	0.000	0.000
67	D	97	LEU	0	-0.020	-0.010	12.230	-0.002	-0.002	0.000	0.000	0.000	0.000
68	D	98	ILE	0	0.030	0.020	13.388	-0.023	-0.023	0.000	0.000	0.000	0.000
69	D	99	GLU	-1	-0.839	-0.915	15.646	-0.141	-0.141	0.000	0.000	0.000	0.000
70	D	100	ARG	1	0.922	0.967	16.118	0.226	0.226	0.000	0.000	0.000	0.000
71	D	101	ALA	0	0.034	0.027	12.349	-0.010	-0.010	0.000	0.000	0.000	0.000
72	D	102	ILE	0	-0.021	-0.026	14.240	-0.007	-0.007	0.000	0.000	0.000	0.000
73	D	103	ASP	-1	-0.832	-0.911	16.711	-0.153	-0.153	0.000	0.000	0.000	0.000
74	D	104	THR	0	-0.019	-0.012	14.459	0.003	0.003	0.000	0.000	0.000	0.000
75	D	105	ILE	0	-0.028	-0.027	12.806	0.002	0.002	0.000	0.000	0.000	0.000
76	D	106	CYS	0	-0.103	-0.062	16.409	0.017	0.017	0.000	0.000	0.000	0.000
77	D	107	ASP	-1	-0.878	-0.924	19.802	-0.149	-0.149	0.000	0.000	0.000	0.000
78	D	108	CYS	0	-0.102	-0.035	16.951	-0.001	-0.001	0.000	0.000	0.000	0.000
79	D	109	PHE	0	-0.093	-0.041	19.667	0.013	0.013	0.000	0.000	0.000	0.000
80	D	110	GLN	0	0.028	0.010	22.664	0.011	0.011	0.000	0.000	0.000	0.000
81	D	111	GLY	0	0.024	0.013	25.913	0.009	0.009	0.000	0.000	0.000	0.000
82	D	112	GLU	-1	-0.939	-0.979	26.579	-0.076	-0.076	0.000	0.000	0.000	0.000
83	D	113	THR	0	-0.023	-0.007	28.156	0.000	0.000	0.000	0.000	0.000	0.000
84	D	114	THR	0	-0.025	0.006	22.013	-0.005	-0.005	0.000	0.000	0.000	0.000
85	D	115	LEU	0	0.060	0.024	20.557	0.006	0.006	0.000	0.000	0.000	0.000
86	D	116	VAL	0	0.044	0.007	21.906	-0.010	-0.010	0.000	0.000	0.000	0.000
87	D	117	GLU	-1	-0.836	-0.932	17.812	-0.099	-0.099	0.000	0.000	0.000	0.000
88	D	118	ILE	0	0.014	0.010	16.427	-0.020	-0.020	0.000	0.000	0.000	0.000
89	D	119	GLN	0	0.016	0.036	17.949	-0.007	-0.007	0.000	0.000	0.000	0.000
90	D	120	LEU	0	-0.001	-0.001	18.075	-0.006	-0.006	0.000	0.000	0.000	0.000
91	D	121	GLN	0	-0.013	-0.011	12.301	-0.014	-0.014	0.000	0.000	0.000	0.000
92	D	122	ILE	0	0.052	0.031	14.893	-0.020	-0.020	0.000	0.000	0.000	0.000
93	D	123	VAL	0	-0.034	-0.017	16.931	0.000	0.000	0.000	0.000	0.000	0.000
94	D	124	LYS	1	0.950	0.963	14.899	0.126	0.126	0.000	0.000	0.000	0.000
95	D	125	SER	0	0.023	0.030	12.147	-0.020	-0.020	0.000	0.000	0.000	0.000
96	D	126	LEU	0	-0.011	-0.010	13.835	0.000	0.000	0.000	0.000	0.000	0.000
97	D	127	LEU	0	-0.034	-0.018	16.736	0.010	0.010	0.000	0.000	0.000	0.000
98	D	128	ALA	0	0.001	0.009	12.424	0.013	0.013	0.000	0.000	0.000	0.000
99	D	129	ALA	0	0.019	0.013	14.163	0.002	0.002	0.000	0.000	0.000	0.000
100	D	130	VAL	0	-0.061	-0.029	15.138	0.015	0.015	0.000	0.000	0.000	0.000
101	D	131	LEU	0	-0.065	-0.052	17.697	0.016	0.016	0.000	0.000	0.000	0.000
102	D	132	ASN	0	0.031	0.039	13.803	0.005	0.005	0.000	0.000	0.000	0.000
103	D	133	ASP	-1	-0.893	-0.945	14.750	-0.054	-0.054	0.000	0.000	0.000	0.000
104	D	134	LYS	1	0.873	0.938	12.232	0.129	0.129	0.000	0.000	0.000	0.000
105	D	135	ILE	0	-0.024	-0.019	14.350	0.005	0.005	0.000	0.000	0.000	0.000
106	D	136	ILE	0	-0.041	-0.009	16.988	0.000	0.000	0.000	0.000	0.000	0.000
107	D	137	VAL	0	0.038	0.019	18.257	0.003	0.003	0.000	0.000	0.000	0.000
108	D	138	HIS	1	0.865	0.925	20.226	0.094	0.094	0.000	0.000	0.000	0.000
109	D	139	GLY	0	0.039	0.029	23.298	-0.007	-0.007	0.000	0.000	0.000	0.000
110	D	140	ALA	0	0.051	0.017	24.560	-0.003	-0.003	0.000	0.000	0.000	0.000
111	D	141	GLY	0	0.035	0.025	20.825	-0.003	-0.003	0.000	0.000	0.000	0.000
112	D	142	LEU	0	0.011	0.012	21.223	-0.006	-0.006	0.000	0.000	0.000	0.000
113	D	143	LEU	0	-0.030	-0.050	22.767	0.000	0.000	0.000	0.000	0.000	0.000
114	D	144	LYS	1	0.809	0.900	22.305	0.141	0.141	0.000	0.000	0.000	0.000
115	D	145	ALA	0	0.067	0.042	19.923	-0.001	-0.001	0.000	0.000	0.000	0.000
116	D	146	VAL	0	-0.012	-0.004	21.786	0.005	0.005	0.000	0.000	0.000	0.000
117	D	147	ARG	1	0.916	0.946	24.944	0.090	0.090	0.000	0.000	0.000	0.000
118	D	148	GLN	0	0.039	0.041	21.765	0.004	0.004	0.000	0.000	0.000	0.000
119	D	149	VAL	0	0.018	0.013	22.392	0.005	0.005	0.000	0.000	0.000	0.000
120	D	150	TYR	0	0.008	0.018	24.110	0.010	0.010	0.000	0.000	0.000	0.000
121	D	151	ASN	0	0.044	0.004	27.053	0.011	0.011	0.000	0.000	0.000	0.000
122	D	152	ILE	0	0.001	0.023	21.699	0.005	0.005	0.000	0.000	0.000	0.000
123	D	153	PHE	0	-0.038	-0.027	26.211	0.008	0.008	0.000	0.000	0.000	0.000
124	D	154	LEU	0	-0.098	-0.046	28.486	0.007	0.007	0.000	0.000	0.000	0.000
125	D	155	LEU	0	-0.003	-0.019	29.141	0.005	0.005	0.000	0.000	0.000	0.000
126	D	156	SER	0	-0.020	-0.012	26.247	0.004	0.004	0.000	0.000	0.000	0.000
127	D	157	ARG	1	0.942	0.962	28.706	0.061	0.061	0.000	0.000	0.000	0.000
128	D	158	SER	0	0.007	0.024	26.019	0.007	0.007	0.000	0.000	0.000	0.000
129	D	159	THR	0	0.050	0.010	28.747	-0.002	-0.002	0.000	0.000	0.000	0.000
130	D	160	ALA	0	0.015	0.007	25.700	0.000	0.000	0.000	0.000	0.000	0.000
131	D	161	ASN	0	-0.024	-0.027	22.929	0.000	0.000	0.000	0.000	0.000	0.000
132	D	162	GLN	0	-0.005	0.002	25.400	0.000	0.000	0.000	0.000	0.000	0.000
133	D	163	GLN	0	0.058	0.021	26.413	-0.002	-0.002	0.000	0.000	0.000	0.000
134	D	164	VAL	0	-0.004	-0.005	22.085	0.000	0.000	0.000	0.000	0.000	0.000
135	D	165	ALA	0	0.004	0.011	23.989	-0.004	-0.004	0.000	0.000	0.000	0.000
136	D	166	GLN	0	0.008	0.003	24.984	-0.001	-0.001	0.000	0.000	0.000	0.000
137	D	167	GLY	0	-0.011	-0.006	26.621	0.002	0.002	0.000	0.000	0.000	0.000
138	D	168	THR	0	0.029	0.012	20.735	0.000	0.000	0.000	0.000	0.000	0.000
139	D	169	LEU	0	-0.002	0.005	23.917	-0.002	-0.002	0.000	0.000	0.000	0.000
140	D	170	THR	0	-0.019	-0.020	26.227	0.002	0.002	0.000	0.000	0.000	0.000
141	D	171	GLN	0	0.010	0.008	22.043	-0.001	-0.001	0.000	0.000	0.000	0.000
142	D	172	MET	0	-0.011	0.011	20.768	0.004	0.004	0.000	0.000	0.000	0.000
143	D	173	VAL	0	0.000	-0.003	24.807	0.002	0.002	0.000	0.000	0.000	0.000
144	D	174	GLY	0	0.019	0.005	28.340	0.003	0.003	0.000	0.000	0.000	0.000
145	D	175	THR	0	-0.003	-0.007	23.022	0.004	0.004	0.000	0.000	0.000	0.000
146	D	176	VAL	0	-0.033	-0.018	25.818	0.002	0.002	0.000	0.000	0.000	0.000
147	D	177	PHE	0	0.019	-0.007	27.473	0.003	0.003	0.000	0.000	0.000	0.000
148	D	178	GLU	-1	-0.911	-0.942	27.971	-0.034	-0.034	0.000	0.000	0.000	0.000
149	D	179	ARG	1	0.883	0.946	21.053	0.092	0.092	0.000	0.000	0.000	0.000
150	D	180	VAL	0	0.041	0.017	28.337	0.003	0.003	0.000	0.000	0.000	0.000
151	D	181	LYS	1	0.913	0.966	31.670	0.035	0.035	0.000	0.000	0.000	0.000
152	D	182	THR	0	-0.001	0.001	29.008	0.004	0.004	0.000	0.000	0.000	0.000
153	D	183	ARG	1	0.837	0.893	28.516	0.049	0.049	0.000	0.000	0.000	0.000
154	D	184	LEU	0	-0.053	-0.024	32.458	0.002	0.002	0.000	0.000	0.000	0.000
155	D	185	HIS	0	0.022	0.018	34.285	0.001	0.001	0.000	0.000	0.000	0.000
156	D	186	MET	0	-0.013	-0.013	28.972	0.001	0.001	0.000	0.000	0.000	0.000
157	D	187	LYS	1	0.914	0.962	35.184	0.035	0.035	0.000	0.000	0.000	0.000
158	D	188	GLU	-1	-0.940	-0.965	37.543	-0.020	-0.020	0.000	0.000	0.000	0.000
159	D	189	ALA	0	-0.001	0.005	37.939	0.002	0.002	0.000	0.000	0.000	0.000
160	D	190	ARG	1	0.884	0.945	34.904	0.032	0.032	0.000	0.000	0.000	0.000
161	D	191	ALA	0	-0.057	-0.020	39.413	0.001	0.001	0.000	0.000	0.000	0.000
162	D	192	ASN	0	-0.037	0.000	42.599	0.002	0.002	0.000	0.000	0.000	0.000
163	D	244	LYS	1	0.954	0.965	63.373	0.018	0.018	0.000	0.000	0.000	0.000
164	D	245	LEU	0	-0.014	0.000	56.113	0.000	0.000	0.000	0.000	0.000	0.000
165	D	246	THR	0	0.032	0.017	59.228	0.000	0.000	0.000	0.000	0.000	0.000
166	D	247	LEU	0	0.050	0.005	53.991	-0.001	-0.001	0.000	0.000	0.000	0.000
167	D	248	LYS	1	0.976	0.980	54.363	0.022	0.022	0.000	0.000	0.000	0.000
168	D	249	ASP	-1	-0.810	-0.903	54.726	-0.023	-0.023	0.000	0.000	0.000	0.000
169	D	250	LEU	0	-0.062	-0.033	51.447	-0.001	-0.001	0.000	0.000	0.000	0.000
170	D	251	GLU	-1	-0.874	-0.920	49.936	-0.031	-0.031	0.000	0.000	0.000	0.000
171	D	252	HIS	0	-0.015	-0.006	50.122	-0.002	-0.002	0.000	0.000	0.000	0.000
172	D	253	ARG	1	0.916	0.963	51.108	0.025	0.025	0.000	0.000	0.000	0.000
173	D	254	LYS	1	0.875	0.945	42.337	0.041	0.041	0.000	0.000	0.000	0.000
174	D	255	SER	0	-0.031	-0.009	48.400	0.000	0.000	0.000	0.000	0.000	0.000
175	D	256	PHE	0	0.034	0.024	39.805	0.000	0.000	0.000	0.000	0.000	0.000
176	D	257	ASP	-1	-0.818	-0.901	44.105	-0.040	-0.040	0.000	0.000	0.000	0.000
177	D	258	ASP	-1	-0.696	-0.771	38.760	-0.047	-0.047	0.000	0.000	0.000	0.000
178	D	259	SER	0	-0.063	-0.059	39.280	-0.003	-0.003	0.000	0.000	0.000	0.000
179	D	260	HIS	0	-0.017	-0.017	36.383	0.000	0.000	0.000	0.000	0.000	0.000
180	D	261	MET	0	0.000	0.009	34.776	0.000	0.000	0.000	0.000	0.000	0.000
181	D	262	GLY	0	-0.049	-0.022	33.477	-0.002	-0.002	0.000	0.000	0.000	0.000
182	D	263	ASP	-1	-0.901	-0.954	28.254	-0.083	-0.083	0.000	0.000	0.000	0.000
183	D	264	GLY	0	0.001	0.002	29.144	0.000	0.000	0.000	0.000	0.000	0.000
184	D	265	PRO	0	0.009	0.000	26.355	-0.005	-0.005	0.000	0.000	0.000	0.000
185	D	266	THR	0	-0.007	-0.021	19.847	0.003	0.003	0.000	0.000	0.000	0.000
186	D	267	MET	0	-0.038	-0.016	22.388	0.002	0.002	0.000	0.000	0.000	0.000
187	D	268	VAL	0	0.017	0.000	17.053	-0.006	-0.006	0.000	0.000	0.000	0.000
188	D	269	SER	0	-0.017	0.007	20.374	0.008	0.008	0.000	0.000	0.000	0.000
189	D	270	GLN	0	0.067	0.035	15.782	-0.002	-0.002	0.000	0.000	0.000	0.000
190	D	294	THR	0	-0.124	-0.121	32.141	0.000	0.000	0.000	0.000	0.000	0.000
191	D	295	PRO	0	0.050	-0.002	34.167	-0.002	-0.002	0.000	0.000	0.000	0.000
192	D	296	GLU	-1	-0.740	-0.814	34.037	-0.038	-0.038	0.000	0.000	0.000	0.000
193	D	297	SER	0	0.037	0.025	29.580	-0.004	-0.004	0.000	0.000	0.000	0.000
194	D	298	LEU	0	-0.047	-0.019	30.855	-0.002	-0.002	0.000	0.000	0.000	0.000
195	D	299	ASP	-1	-0.880	-0.943	32.589	-0.041	-0.041	0.000	0.000	0.000	0.000
196	D	300	ALA	0	-0.001	-0.001	30.654	-0.002	-0.002	0.000	0.000	0.000	0.000
197	D	301	GLU	-1	-0.880	-0.954	27.229	-0.057	-0.057	0.000	0.000	0.000	0.000
198	D	302	ASP	-1	-0.861	-0.924	29.544	-0.044	-0.044	0.000	0.000	0.000	0.000
199	D	303	GLU	-1	-0.921	-0.970	32.151	-0.047	-0.047	0.000	0.000	0.000	0.000
200	D	304	ALA	0	-0.041	0.000	27.445	-0.003	-0.003	0.000	0.000	0.000	0.000
201	D	305	TYR	0	-0.038	-0.030	24.540	-0.003	-0.003	0.000	0.000	0.000	0.000
202	D	306	ILE	0	0.025	0.014	29.414	-0.001	-0.001	0.000	0.000	0.000	0.000
203	D	307	ARG	1	0.923	0.951	30.986	0.058	0.058	0.000	0.000	0.000	0.000
204	D	308	ASP	-1	-0.803	-0.901	26.533	-0.085	-0.085	0.000	0.000	0.000	0.000
205	D	309	ALA	0	-0.011	-0.013	29.367	0.000	0.000	0.000	0.000	0.000	0.000
206	D	310	TYR	0	-0.065	-0.093	31.834	0.002	0.002	0.000	0.000	0.000	0.000
207	D	311	LEU	0	0.008	0.020	30.064	0.002	0.002	0.000	0.000	0.000	0.000
208	D	312	VAL	0	0.031	0.067	28.868	0.000	0.000	0.000	0.000	0.000	0.000
209	D	313	PHE	0	0.026	0.005	31.622	0.002	0.002	0.000	0.000	0.000	0.000
210	D	314	ARG	1	0.951	0.989	34.376	0.058	0.058	0.000	0.000	0.000	0.000
211	D	315	SER	0	-0.108	-0.111	32.444	0.000	0.000	0.000	0.000	0.000	0.000
212	D	316	PHE	0	0.038	0.008	30.232	0.001	0.001	0.000	0.000	0.000	0.000
213	D	317	CYS	0	0.003	0.021	35.707	0.003	0.003	0.000	0.000	0.000	0.000
214	D	318	ASN	0	0.014	0.026	37.074	0.004	0.004	0.000	0.000	0.000	0.000
215	D	319	LEU	0	-0.067	-0.026	33.157	0.002	0.002	0.000	0.000	0.000	0.000
216	D	320	SER	0	-0.058	-0.043	37.823	0.002	0.002	0.000	0.000	0.000	0.000
217	D	321	THR	0	0.014	-0.002	40.549	0.003	0.003	0.000	0.000	0.000	0.000
218	D	322	LYS	1	0.940	0.970	39.194	0.050	0.050	0.000	0.000	0.000	0.000
219	D	323	ILE	0	0.041	0.031	43.732	0.001	0.001	0.000	0.000	0.000	0.000
220	D	324	LEU	0	-0.055	-0.009	43.741	-0.001	-0.001	0.000	0.000	0.000	0.000
221	D	325	PRO	0	0.006	0.000	47.617	0.001	0.001	0.000	0.000	0.000	0.000
222	D	326	PRO	0	0.014	-0.004	44.818	0.000	0.000	0.000	0.000	0.000	0.000
223	D	327	ASP	-1	-0.861	-0.932	48.095	-0.030	-0.030	0.000	0.000	0.000	0.000
224	D	328	GLN	0	-0.057	-0.039	46.197	0.001	0.001	0.000	0.000	0.000	0.000
225	D	329	LEU	0	-0.048	-0.012	44.411	-0.002	-0.002	0.000	0.000	0.000	0.000
226	D	330	TYR	0	0.044	0.023	41.451	0.001	0.001	0.000	0.000	0.000	0.000
227	D	331	ASP	-1	-0.860	-0.942	43.525	-0.030	-0.030	0.000	0.000	0.000	0.000
228	D	332	LEU	0	-0.007	-0.011	43.202	-0.002	-0.002	0.000	0.000	0.000	0.000
229	D	333	ARG	1	0.905	0.947	39.880	0.028	0.028	0.000	0.000	0.000	0.000
230	D	334	GLY	0	0.033	0.037	39.019	-0.002	-0.002	0.000	0.000	0.000	0.000
231	D	335	GLN	0	-0.002	-0.022	35.400	-0.001	-0.001	0.000	0.000	0.000	0.000
232	D	336	PRO	0	0.043	0.022	37.865	-0.001	-0.001	0.000	0.000	0.000	0.000
233	D	337	MET	0	0.050	0.030	40.083	-0.001	-0.001	0.000	0.000	0.000	0.000
234	D	338	ARG	1	0.910	0.964	32.366	0.052	0.052	0.000	0.000	0.000	0.000
235	D	339	SER	0	-0.019	-0.006	35.640	-0.001	-0.001	0.000	0.000	0.000	0.000
236	D	340	LYS	1	0.855	0.914	36.752	0.036	0.036	0.000	0.000	0.000	0.000
237	D	341	LEU	0	0.004	-0.012	38.934	0.001	0.001	0.000	0.000	0.000	0.000
238	D	342	ILE	0	0.005	0.014	31.342	0.001	0.001	0.000	0.000	0.000	0.000
239	D	343	SER	0	-0.015	-0.006	35.412	-0.002	-0.002	0.000	0.000	0.000	0.000
240	D	344	LEU	0	-0.002	-0.004	36.586	0.000	0.000	0.000	0.000	0.000	0.000
241	D	345	HIS	0	-0.001	-0.009	36.114	0.002	0.002	0.000	0.000	0.000	0.000
242	D	346	LEU	0	-0.002	0.021	31.134	0.001	0.001	0.000	0.000	0.000	0.000
243	D	347	ILE	0	-0.018	-0.002	35.102	0.000	0.000	0.000	0.000	0.000	0.000
244	D	348	HIS	0	0.006	-0.001	37.750	0.000	0.000	0.000	0.000	0.000	0.000
245	D	349	THR	0	-0.009	-0.015	33.589	0.002	0.002	0.000	0.000	0.000	0.000
246	D	350	LEU	0	-0.030	-0.014	31.918	0.001	0.001	0.000	0.000	0.000	0.000
247	D	351	LEU	0	-0.025	-0.018	35.689	0.001	0.001	0.000	0.000	0.000	0.000
248	D	352	ASN	0	-0.029	-0.022	38.757	0.003	0.003	0.000	0.000	0.000	0.000
249	D	353	ASN	0	-0.004	0.000	33.612	0.004	0.004	0.000	0.000	0.000	0.000
250	D	354	HIS	0	-0.030	-0.025	31.631	0.000	0.000	0.000	0.000	0.000	0.000
251	D	355	ILE	0	0.060	0.036	36.442	-0.001	-0.001	0.000	0.000	0.000	0.000
252	D	356	THR	0	0.019	0.002	38.115	0.000	0.000	0.000	0.000	0.000	0.000
253	D	357	VAL	0	-0.011	0.003	34.670	0.001	0.001	0.000	0.000	0.000	0.000
254	D	358	PHE	0	-0.041	-0.021	37.305	0.000	0.000	0.000	0.000	0.000	0.000
255	D	359	THR	0	-0.021	-0.023	40.610	0.000	0.000	0.000	0.000	0.000	0.000
256	D	360	SER	0	0.022	0.026	40.460	0.001	0.001	0.000	0.000	0.000	0.000
257	D	361	PRO	0	0.005	0.005	42.547	-0.001	-0.001	0.000	0.000	0.000	0.000
258	D	362	LEU	0	0.039	0.017	39.409	0.000	0.000	0.000	0.000	0.000	0.000
259	D	363	CYS	0	-0.056	-0.016	37.794	-0.003	-0.003	0.000	0.000	0.000	0.000
260	D	364	THR	0	-0.054	-0.034	38.808	0.001	0.001	0.000	0.000	0.000	0.000
261	D	365	ILE	0	0.048	0.026	35.811	-0.002	-0.002	0.000	0.000	0.000	0.000
262	D	366	ARG	1	0.854	0.943	38.069	0.043	0.043	0.000	0.000	0.000	0.000
263	D	367	ASN	0	0.013	0.013	39.157	-0.004	-0.004	0.000	0.000	0.000	0.000
264	D	368	THR	0	0.028	0.001	38.167	-0.001	-0.001	0.000	0.000	0.000	0.000
265	D	369	LYS	1	0.859	0.939	40.535	0.036	0.036	0.000	0.000	0.000	0.000
266	D	370	ASN	0	0.057	0.009	43.936	-0.001	-0.001	0.000	0.000	0.000	0.000
267	D	371	ASN	0	-0.034	-0.013	39.069	-0.001	-0.001	0.000	0.000	0.000	0.000
268	D	372	GLU	-1	-0.898	-0.940	41.893	-0.028	-0.028	0.000	0.000	0.000	0.000
269	D	373	PRO	0	-0.018	-0.007	42.169	-0.001	-0.001	0.000	0.000	0.000	0.000
270	D	374	THR	0	-0.005	-0.002	42.426	0.002	0.002	0.000	0.000	0.000	0.000
271	D	375	ASN	0	0.027	0.008	42.309	-0.002	-0.002	0.000	0.000	0.000	0.000
272	D	376	PHE	0	0.075	0.029	36.082	0.000	0.000	0.000	0.000	0.000	0.000
273	D	377	LEU	0	0.013	0.000	41.013	-0.001	-0.001	0.000	0.000	0.000	0.000
274	D	378	GLN	0	-0.021	-0.023	43.465	0.000	0.000	0.000	0.000	0.000	0.000
275	D	379	ALA	0	0.031	0.026	40.907	0.000	0.000	0.000	0.000	0.000	0.000
276	D	380	ILE	0	-0.026	-0.007	38.700	-0.001	-0.001	0.000	0.000	0.000	0.000
277	D	381	LYS	1	0.869	0.947	41.832	0.027	0.027	0.000	0.000	0.000	0.000
278	D	382	TYR	0	-0.001	0.002	43.917	0.000	0.000	0.000	0.000	0.000	0.000
279	D	383	TYR	0	-0.017	-0.049	40.617	0.000	0.000	0.000	0.000	0.000	0.000
280	D	384	LEU	0	0.030	0.017	42.260	0.000	0.000	0.000	0.000	0.000	0.000
281	D	385	CYS	0	-0.021	-0.013	43.965	0.001	0.001	0.000	0.000	0.000	0.000
282	D	386	LEU	0	0.008	0.030	44.074	0.001	0.001	0.000	0.000	0.000	0.000
283	D	387	SER	0	-0.019	-0.015	42.505	0.001	0.001	0.000	0.000	0.000	0.000
284	D	388	ILE	0	0.015	0.000	44.836	0.001	0.001	0.000	0.000	0.000	0.000
285	D	389	THR	0	-0.012	-0.024	47.785	0.002	0.002	0.000	0.000	0.000	0.000
286	D	390	ARG	1	0.770	0.887	46.546	0.034	0.034	0.000	0.000	0.000	0.000
287	D	391	ASN	0	-0.032	-0.025	43.821	0.000	0.000	0.000	0.000	0.000	0.000
288	D	392	GLY	0	0.032	0.022	47.782	0.001	0.001	0.000	0.000	0.000	0.000
289	D	393	ALA	0	0.000	-0.005	50.447	0.001	0.001	0.000	0.000	0.000	0.000
290	D	394	SER	0	-0.048	-0.010	48.972	0.000	0.000	0.000	0.000	0.000	0.000
291	D	395	SER	0	0.052	0.009	51.044	0.000	0.000	0.000	0.000	0.000	0.000
292	D	396	VAL	0	-0.012	-0.003	46.575	0.001	0.001	0.000	0.000	0.000	0.000
293	D	397	ASP	-1	-0.744	-0.895	48.939	-0.021	-0.021	0.000	0.000	0.000	0.000
294	D	398	ARG	1	0.948	0.985	41.504	0.028	0.028	0.000	0.000	0.000	0.000
295	D	399	VAL	0	0.005	0.002	44.075	-0.001	-0.001	0.000	0.000	0.000	0.000
296	D	400	PHE	0	-0.008	0.007	45.707	0.000	0.000	0.000	0.000	0.000	0.000
297	D	401	ASP	-1	-0.797	-0.917	46.771	-0.021	-0.021	0.000	0.000	0.000	0.000
298	D	402	ILE	0	-0.035	-0.014	40.879	0.000	0.000	0.000	0.000	0.000	0.000
299	D	403	CYS	0	-0.027	-0.013	44.534	-0.001	-0.001	0.000	0.000	0.000	0.000
300	D	404	CYS	0	0.023	0.019	46.480	0.001	0.001	0.000	0.000	0.000	0.000
301	D	405	GLU	-1	-0.816	-0.864	44.451	-0.021	-0.021	0.000	0.000	0.000	0.000
302	D	406	ILE	0	-0.045	-0.020	42.107	0.000	0.000	0.000	0.000	0.000	0.000
303	D	407	PHE	0	-0.009	-0.010	45.039	0.000	0.000	0.000	0.000	0.000	0.000
304	D	408	TRP	0	0.053	0.018	46.622	0.001	0.001	0.000	0.000	0.000	0.000
305	D	409	LEU	0	-0.024	-0.006	42.139	0.001	0.001	0.000	0.000	0.000	0.000
306	D	410	MET	0	-0.020	-0.012	46.320	0.001	0.001	0.000	0.000	0.000	0.000
307	D	411	LEU	0	-0.001	0.000	47.952	0.001	0.001	0.000	0.000	0.000	0.000
308	D	412	LYS	1	0.905	0.963	45.973	0.020	0.020	0.000	0.000	0.000	0.000
309	D	413	TYR	0	-0.007	-0.012	44.585	0.001	0.001	0.000	0.000	0.000	0.000
310	D	414	MET	0	-0.038	0.000	43.554	-0.001	-0.001	0.000	0.000	0.000	0.000
311	D	415	ARG	1	0.991	1.007	49.220	0.017	0.017	0.000	0.000	0.000	0.000
312	D	416	SER	0	-0.004	-0.009	52.465	0.000	0.000	0.000	0.000	0.000	0.000
313	D	417	SER	0	-0.011	-0.016	48.537	0.000	0.000	0.000	0.000	0.000	0.000
314	D	418	PHE	0	0.019	-0.004	46.025	-0.001	-0.001	0.000	0.000	0.000	0.000
315	D	419	LYS	1	0.941	1.008	51.903	0.018	0.018	0.000	0.000	0.000	0.000
316	D	420	ASN	0	0.016	-0.009	55.611	0.001	0.001	0.000	0.000	0.000	0.000
317	D	421	GLU	-1	-0.856	-0.943	51.326	-0.024	-0.024	0.000	0.000	0.000	0.000
318	D	422	ILE	0	0.016	0.008	51.875	0.000	0.000	0.000	0.000	0.000	0.000
319	D	423	GLU	-1	-0.919	-0.962	54.512	-0.017	-0.017	0.000	0.000	0.000	0.000
320	D	424	VAL	0	-0.026	-0.011	55.883	0.000	0.000	0.000	0.000	0.000	0.000
321	D	425	PHE	0	-0.008	-0.017	50.279	0.000	0.000	0.000	0.000	0.000	0.000
322	D	426	LEU	0	-0.012	-0.006	55.421	0.000	0.000	0.000	0.000	0.000	0.000
323	D	427	ASN	0	-0.003	-0.013	57.950	0.001	0.001	0.000	0.000	0.000	0.000
324	D	428	GLU	-1	-0.947	-0.976	57.742	-0.019	-0.019	0.000	0.000	0.000	0.000
325	D	429	ILE	0	-0.049	-0.008	52.750	0.000	0.000	0.000	0.000	0.000	0.000
326	D	430	TYR	0	0.002	-0.005	50.811	0.000	0.000	0.000	0.000	0.000	0.000
327	D	431	LEU	0	0.015	0.010	57.519	0.001	0.001	0.000	0.000	0.000	0.000
328	D	432	ALA	0	0.022	0.024	59.922	0.001	0.001	0.000	0.000	0.000	0.000
329	D	433	LEU	0	-0.064	-0.030	56.491	0.001	0.001	0.000	0.000	0.000	0.000
330	D	434	LEU	0	-0.035	-0.032	59.732	0.001	0.001	0.000	0.000	0.000	0.000
331	D	435	ALA	0	-0.005	0.016	62.387	0.001	0.001	0.000	0.000	0.000	0.000
332	D	436	ARG	1	0.948	0.983	58.564	0.019	0.019	0.000	0.000	0.000	0.000
333	D	437	ARG	1	0.988	0.973	64.321	0.012	0.012	0.000	0.000	0.000	0.000
334	D	438	ASN	0	-0.005	0.001	64.110	0.000	0.000	0.000	0.000	0.000	0.000
335	D	439	ALA	0	-0.048	-0.006	60.163	-0.001	-0.001	0.000	0.000	0.000	0.000
336	D	440	PRO	0	0.067	0.021	56.522	0.001	0.001	0.000	0.000	0.000	0.000
337	D	441	LEU	0	0.012	0.000	58.825	0.000	0.000	0.000	0.000	0.000	0.000
338	D	442	SER	0	0.007	-0.003	54.409	0.000	0.000	0.000	0.000	0.000	0.000
339	D	443	GLN	0	0.013	0.011	52.821	0.000	0.000	0.000	0.000	0.000	0.000
340	D	444	LYS	1	0.898	0.955	55.360	0.014	0.014	0.000	0.000	0.000	0.000
341	D	445	LEU	0	0.001	-0.007	57.497	0.000	0.000	0.000	0.000	0.000	0.000
342	D	446	THR	0	-0.004	0.020	51.061	0.001	0.001	0.000	0.000	0.000	0.000
343	D	447	PHE	0	0.017	0.001	53.928	0.000	0.000	0.000	0.000	0.000	0.000
344	D	448	VAL	0	0.004	-0.007	55.361	0.000	0.000	0.000	0.000	0.000	0.000
345	D	449	GLY	0	0.020	0.013	55.018	0.001	0.001	0.000	0.000	0.000	0.000
346	D	450	ILE	0	-0.037	-0.015	50.210	0.000	0.000	0.000	0.000	0.000	0.000
347	D	451	LEU	0	-0.010	-0.012	53.564	0.000	0.000	0.000	0.000	0.000	0.000
348	D	452	LYS	1	0.986	0.987	56.733	0.012	0.012	0.000	0.000	0.000	0.000
349	D	453	ARG	1	0.773	0.855	47.525	0.020	0.020	0.000	0.000	0.000	0.000
350	D	454	LEU	0	-0.045	-0.033	54.043	0.000	0.000	0.000	0.000	0.000	0.000
351	D	455	CYS	0	-0.109	-0.031	55.432	0.000	0.000	0.000	0.000	0.000	0.000
352	D	456	GLU	-1	-0.988	-0.985	55.647	-0.010	-0.010	0.000	0.000	0.000	0.000
353	D	457	ASP	-1	-0.968	-0.971	52.630	-0.014	-0.014	0.000	0.000	0.000	0.000

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