FMO DATABASE

FMODB ID: 3Q2VL

Calculation Name: 2HZS-F-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HZS

Chain ID: F

ChEMBL ID:

UniProt ID: P32585

Base Structure: X-ray

Registration Date: 2023-06-21

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	235
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2727153.070069
FMO2-HF: Nuclear repulsion	2635288.21601
FMO2-HF: Total energy	-91864.854059
FMO2-MP2: Total energy	-92131.765619

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(F:2:VAL)

Summations of interaction energy for fragment #1(F:2: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.
-16.806	-9.631	11.728	-6.417	-12.484	-0.055

Interaction energy analysis for fragmet #1(F:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.046 / q_NPA : -0.023

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	F	4	GLN	0	0.057	0.035	3.108	-1.288	1.402	0.141	-1.185	-1.646	-0.003
4	F	5	LEU	0	-0.011	-0.002	4.762	0.192	0.283	-0.001	-0.010	-0.080	0.000
5	F	6	SER	0	-0.016	-0.028	8.070	0.042	0.042	0.000	0.000	0.000	0.000
6	F	7	LEU	0	-0.001	-0.005	10.876	0.060	0.060	0.000	0.000	0.000	0.000
7	F	8	PHE	0	0.014	-0.004	11.777	-0.032	-0.032	0.000	0.000	0.000	0.000
8	F	9	GLY	0	0.076	0.041	16.897	0.042	0.042	0.000	0.000	0.000	0.000
9	F	10	SER	0	-0.068	-0.020	20.327	-0.023	-0.023	0.000	0.000	0.000	0.000
10	F	11	ILE	0	0.006	0.014	22.995	0.018	0.018	0.000	0.000	0.000	0.000
11	F	12	GLY	0	0.060	0.040	26.237	-0.012	-0.012	0.000	0.000	0.000	0.000
12	F	13	ASP	-1	-0.804	-0.926	28.653	-0.164	-0.164	0.000	0.000	0.000	0.000
13	F	14	ASP	-1	-0.937	-0.959	29.930	-0.106	-0.106	0.000	0.000	0.000	0.000
14	F	15	GLY	0	-0.086	-0.043	29.961	0.007	0.007	0.000	0.000	0.000	0.000
15	F	16	TYR	0	-0.001	-0.009	24.334	0.003	0.003	0.000	0.000	0.000	0.000
16	F	17	ASP	-1	-0.816	-0.919	28.041	-0.111	-0.111	0.000	0.000	0.000	0.000
17	F	18	LEU	0	-0.062	-0.018	30.097	0.006	0.006	0.000	0.000	0.000	0.000
18	F	19	LEU	0	0.048	0.016	23.120	0.004	0.004	0.000	0.000	0.000	0.000
19	F	20	ILE	0	0.025	0.018	24.118	0.000	0.000	0.000	0.000	0.000	0.000
20	F	21	SER	0	-0.001	-0.009	25.908	0.005	0.005	0.000	0.000	0.000	0.000
21	F	22	THR	0	-0.041	-0.008	25.448	0.012	0.012	0.000	0.000	0.000	0.000
22	F	23	LEU	0	0.007	-0.006	20.777	0.010	0.010	0.000	0.000	0.000	0.000
23	F	24	THR	0	-0.009	0.011	23.343	0.005	0.005	0.000	0.000	0.000	0.000
24	F	25	THR	0	-0.074	-0.027	25.445	0.011	0.011	0.000	0.000	0.000	0.000
25	F	26	ILE	0	-0.057	-0.016	21.783	0.009	0.009	0.000	0.000	0.000	0.000
26	F	27	SER	0	-0.083	-0.061	20.250	0.010	0.010	0.000	0.000	0.000	0.000
27	F	28	GLY	0	-0.032	-0.009	21.883	0.011	0.011	0.000	0.000	0.000	0.000
28	F	29	ASN	0	-0.067	-0.029	21.068	0.011	0.011	0.000	0.000	0.000	0.000
29	F	30	PRO	0	0.025	0.011	23.515	-0.006	-0.006	0.000	0.000	0.000	0.000
30	F	31	PRO	0	0.003	0.007	21.648	-0.003	-0.003	0.000	0.000	0.000	0.000
31	F	32	LEU	0	-0.033	-0.017	18.307	0.008	0.008	0.000	0.000	0.000	0.000
32	F	33	LEU	0	0.025	0.018	19.915	-0.025	-0.025	0.000	0.000	0.000	0.000
33	F	34	TYR	0	-0.061	-0.025	15.152	0.020	0.020	0.000	0.000	0.000	0.000
34	F	35	ASN	0	0.030	-0.004	18.206	-0.019	-0.019	0.000	0.000	0.000	0.000
35	F	36	SER	0	-0.030	-0.016	14.464	-0.051	-0.051	0.000	0.000	0.000	0.000
36	F	37	LEU	0	0.056	0.039	16.524	0.005	0.005	0.000	0.000	0.000	0.000
37	F	38	CYS	0	-0.066	-0.034	13.742	-0.113	-0.113	0.000	0.000	0.000	0.000
38	F	39	THR	0	0.046	0.032	15.780	0.056	0.056	0.000	0.000	0.000	0.000
39	F	40	VAL	0	-0.005	-0.014	15.453	-0.081	-0.081	0.000	0.000	0.000	0.000
40	F	41	TRP	0	-0.005	-0.012	16.370	0.098	0.098	0.000	0.000	0.000	0.000
41	F	42	LYS	1	0.939	0.975	17.113	0.215	0.215	0.000	0.000	0.000	0.000
42	F	43	PRO	0	0.029	0.013	18.479	0.021	0.021	0.000	0.000	0.000	0.000
43	F	44	ASN	0	0.042	-0.002	21.132	0.018	0.018	0.000	0.000	0.000	0.000
44	F	45	PRO	0	-0.038	-0.029	24.621	0.008	0.008	0.000	0.000	0.000	0.000
45	F	46	SER	0	-0.026	0.003	26.788	0.016	0.016	0.000	0.000	0.000	0.000
46	F	47	TYR	0	-0.108	-0.047	25.481	0.009	0.009	0.000	0.000	0.000	0.000
47	F	48	ASP	-1	-0.846	-0.935	27.173	-0.138	-0.138	0.000	0.000	0.000	0.000
48	F	49	VAL	0	-0.084	-0.023	23.287	0.009	0.009	0.000	0.000	0.000	0.000
49	F	50	GLU	-1	-0.917	-0.961	25.394	-0.085	-0.085	0.000	0.000	0.000	0.000
50	F	51	ASN	0	0.008	0.005	21.375	-0.027	-0.027	0.000	0.000	0.000	0.000
51	F	52	VAL	0	0.002	0.010	21.685	0.018	0.018	0.000	0.000	0.000	0.000
52	F	53	ASN	0	0.020	0.029	17.977	-0.028	-0.028	0.000	0.000	0.000	0.000
53	F	54	SER	0	-0.014	-0.007	21.735	0.006	0.006	0.000	0.000	0.000	0.000
54	F	55	ARG	1	0.923	0.934	16.768	-0.110	-0.110	0.000	0.000	0.000	0.000
55	F	56	ASN	0	-0.004	-0.039	22.276	0.005	0.005	0.000	0.000	0.000	0.000
56	F	57	GLN	0	-0.007	0.011	18.065	0.010	0.010	0.000	0.000	0.000	0.000
57	F	58	LEU	0	0.028	0.024	19.919	-0.013	-0.013	0.000	0.000	0.000	0.000
58	F	59	VAL	0	-0.014	-0.002	16.018	0.014	0.014	0.000	0.000	0.000	0.000
59	F	60	GLU	-1	-0.875	-0.918	15.175	-0.219	-0.219	0.000	0.000	0.000	0.000
60	F	61	PRO	0	0.014	0.018	16.093	-0.044	-0.044	0.000	0.000	0.000	0.000
61	F	62	ASN	0	0.066	0.030	11.852	0.012	0.012	0.000	0.000	0.000	0.000
62	F	63	ARG	1	0.785	0.857	14.677	0.464	0.464	0.000	0.000	0.000	0.000
63	F	64	ILE	0	-0.023	0.001	12.304	-0.113	-0.113	0.000	0.000	0.000	0.000
64	F	65	LYS	1	0.928	0.964	9.319	1.340	1.340	0.000	0.000	0.000	0.000
65	F	66	LEU	0	0.011	0.000	11.467	-0.144	-0.144	0.000	0.000	0.000	0.000
66	F	67	SER	0	-0.086	-0.049	11.165	0.043	0.043	0.000	0.000	0.000	0.000
67	F	68	LYS	1	0.949	0.958	13.107	0.313	0.313	0.000	0.000	0.000	0.000
68	F	69	GLU	-1	-0.880	-0.918	15.017	-0.374	-0.374	0.000	0.000	0.000	0.000
69	F	70	VAL	0	-0.002	0.003	17.471	0.015	0.015	0.000	0.000	0.000	0.000
70	F	71	PRO	0	-0.019	-0.001	21.152	0.004	0.004	0.000	0.000	0.000	0.000
71	F	72	PHE	0	0.102	0.016	21.828	-0.001	-0.001	0.000	0.000	0.000	0.000
72	F	73	SER	0	-0.002	0.010	25.489	0.001	0.001	0.000	0.000	0.000	0.000
73	F	74	TYR	0	-0.038	-0.015	26.143	0.010	0.010	0.000	0.000	0.000	0.000
74	F	75	LEU	0	-0.058	-0.043	22.090	-0.015	-0.015	0.000	0.000	0.000	0.000
75	F	76	ILE	0	-0.049	-0.021	26.404	-0.004	-0.004	0.000	0.000	0.000	0.000
76	F	77	ASP	-1	-0.864	-0.910	29.529	-0.119	-0.119	0.000	0.000	0.000	0.000
77	F	78	GLU	-1	-1.056	-1.015	31.463	-0.101	-0.101	0.000	0.000	0.000	0.000
78	F	143	ASP	-1	-0.788	-0.897	29.442	-0.194	-0.194	0.000	0.000	0.000	0.000
79	F	144	ASP	-1	-0.982	-1.004	30.474	-0.136	-0.136	0.000	0.000	0.000	0.000
80	F	145	ILE	0	-0.028	0.001	27.095	0.005	0.005	0.000	0.000	0.000	0.000
81	F	146	ILE	0	-0.077	-0.054	26.200	-0.004	-0.004	0.000	0.000	0.000	0.000
82	F	147	ASP	-1	-0.912	-0.953	28.956	-0.140	-0.140	0.000	0.000	0.000	0.000
83	F	148	VAL	0	-0.063	-0.034	25.780	-0.008	-0.008	0.000	0.000	0.000	0.000
84	F	149	ASP	-1	-0.904	-0.942	29.057	-0.145	-0.145	0.000	0.000	0.000	0.000
85	F	150	MET	0	-0.103	-0.050	26.922	-0.019	-0.019	0.000	0.000	0.000	0.000
86	F	151	ASP	-1	-0.868	-0.929	29.513	-0.153	-0.153	0.000	0.000	0.000	0.000
87	F	152	ALA	0	-0.012	0.001	29.921	-0.011	-0.011	0.000	0.000	0.000	0.000
88	F	153	SER	0	-0.130	-0.062	32.120	0.011	0.011	0.000	0.000	0.000	0.000
89	F	154	PRO	0	-0.060	-0.034	30.276	-0.009	-0.009	0.000	0.000	0.000	0.000
90	F	155	ALA	0	0.055	0.023	27.528	0.005	0.005	0.000	0.000	0.000	0.000
91	F	156	PRO	0	0.022	0.018	29.538	0.007	0.007	0.000	0.000	0.000	0.000
92	F	157	SER	0	0.028	0.011	29.753	-0.008	-0.008	0.000	0.000	0.000	0.000
93	F	158	ASN	0	-0.115	-0.053	30.483	0.005	0.005	0.000	0.000	0.000	0.000
94	F	159	GLU	-1	-0.924	-0.959	27.604	-0.157	-0.157	0.000	0.000	0.000	0.000
95	F	160	SER	0	0.007	0.033	23.398	-0.009	-0.009	0.000	0.000	0.000	0.000
96	F	161	CYS	0	-0.042	0.002	19.849	-0.003	-0.003	0.000	0.000	0.000	0.000
97	F	162	SER	0	0.030	0.007	19.843	0.004	0.004	0.000	0.000	0.000	0.000
98	F	163	PRO	0	0.014	-0.011	16.164	-0.021	-0.021	0.000	0.000	0.000	0.000
99	F	164	TRP	0	0.017	0.019	14.353	0.000	0.000	0.000	0.000	0.000	0.000
100	F	165	SER	0	-0.018	0.012	8.162	-0.076	-0.076	0.000	0.000	0.000	0.000
101	F	166	LEU	0	0.019	0.010	10.038	0.067	0.067	0.000	0.000	0.000	0.000
102	F	167	GLN	0	-0.022	-0.030	5.824	-0.319	-0.319	0.000	0.000	0.000	0.000
103	F	168	ILE	0	0.036	0.024	7.076	0.393	0.393	0.000	0.000	0.000	0.000
104	F	169	SER	0	-0.007	0.007	6.736	-0.560	-0.560	0.000	0.000	0.000	0.000
105	F	170	ASP	-1	-0.892	-0.930	7.688	-0.236	-0.236	0.000	0.000	0.000	0.000
106	F	171	ILE	0	-0.039	-0.003	9.534	-0.147	-0.147	0.000	0.000	0.000	0.000
107	F	172	PRO	0	-0.038	-0.018	10.347	0.070	0.070	0.000	0.000	0.000	0.000
108	F	173	ALA	0	0.055	0.026	10.934	0.124	0.124	0.000	0.000	0.000	0.000
109	F	174	ALA	0	-0.022	-0.016	12.713	-0.019	-0.019	0.000	0.000	0.000	0.000
110	F	175	GLY	0	0.006	-0.017	16.417	0.038	0.038	0.000	0.000	0.000	0.000
111	F	176	ASN	0	-0.031	-0.007	18.253	-0.040	-0.040	0.000	0.000	0.000	0.000
112	F	177	ASN	0	-0.001	-0.001	21.260	0.007	0.007	0.000	0.000	0.000	0.000
113	F	178	ARG	1	0.908	0.978	14.660	0.261	0.261	0.000	0.000	0.000	0.000
114	F	179	SER	0	-0.010	-0.004	16.534	-0.029	-0.029	0.000	0.000	0.000	0.000
115	F	180	VAL	0	0.067	0.001	11.604	-0.023	-0.023	0.000	0.000	0.000	0.000
116	F	181	SER	0	-0.058	-0.015	11.454	0.016	0.016	0.000	0.000	0.000	0.000
117	F	182	MET	0	0.045	0.025	7.975	-0.027	-0.027	0.000	0.000	0.000	0.000
118	F	183	GLN	0	-0.017	-0.023	6.424	0.135	0.135	0.000	0.000	0.000	0.000
119	F	184	THR	0	0.038	0.038	3.631	-0.972	-0.691	0.004	-0.107	-0.178	0.000
120	F	185	ILE	0	-0.001	-0.002	2.433	-0.186	1.096	1.595	-0.820	-2.056	0.000
121	F	186	ALA	0	-0.016	-0.002	2.279	-9.969	-8.134	4.203	-2.795	-3.243	-0.043
122	F	187	GLU	-1	-0.877	-0.973	4.361	-2.052	-1.863	-0.001	-0.015	-0.173	0.000
123	F	188	THR	0	-0.064	-0.021	5.852	0.373	0.373	0.000	0.000	0.000	0.000
124	F	189	ILE	0	0.012	0.009	8.743	-0.048	-0.048	0.000	0.000	0.000	0.000
125	F	190	ILE	0	-0.031	0.002	11.451	0.106	0.106	0.000	0.000	0.000	0.000
126	F	191	LEU	0	0.015	-0.008	14.979	0.004	0.004	0.000	0.000	0.000	0.000
127	F	192	SER	0	-0.057	-0.025	17.428	0.025	0.025	0.000	0.000	0.000	0.000
128	F	193	SER	0	-0.016	-0.041	20.664	-0.007	-0.007	0.000	0.000	0.000	0.000
129	F	194	ALA	0	0.051	0.016	23.280	0.013	0.013	0.000	0.000	0.000	0.000
130	F	195	GLY	0	-0.001	0.002	26.958	-0.004	-0.004	0.000	0.000	0.000	0.000
131	F	196	LYS	1	0.939	0.959	29.685	0.103	0.103	0.000	0.000	0.000	0.000
132	F	197	ASN	0	0.027	0.003	27.785	0.006	0.006	0.000	0.000	0.000	0.000
133	F	198	SER	0	-0.005	-0.019	25.609	-0.005	-0.005	0.000	0.000	0.000	0.000
134	F	199	SER	0	0.134	0.100	24.282	-0.022	-0.022	0.000	0.000	0.000	0.000
135	F	200	VAL	0	0.069	0.015	18.410	0.006	0.006	0.000	0.000	0.000	0.000
136	F	201	SER	0	0.023	0.010	21.068	-0.020	-0.020	0.000	0.000	0.000	0.000
137	F	202	SER	0	-0.024	-0.013	23.357	0.010	0.010	0.000	0.000	0.000	0.000
138	F	203	LEU	0	-0.018	-0.012	20.534	0.007	0.007	0.000	0.000	0.000	0.000
139	F	204	MET	0	0.009	0.019	15.974	-0.007	-0.007	0.000	0.000	0.000	0.000
140	F	205	ASN	0	0.042	0.027	20.329	-0.012	-0.012	0.000	0.000	0.000	0.000
141	F	206	GLY	0	-0.074	-0.028	23.465	0.016	0.016	0.000	0.000	0.000	0.000
142	F	207	LEU	0	-0.067	-0.039	16.748	0.016	0.016	0.000	0.000	0.000	0.000
143	F	208	GLY	0	-0.010	0.010	20.688	0.001	0.001	0.000	0.000	0.000	0.000
144	F	209	TYR	0	-0.110	-0.067	16.084	0.001	0.001	0.000	0.000	0.000	0.000
145	F	210	VAL	0	-0.003	0.005	21.061	0.024	0.024	0.000	0.000	0.000	0.000
146	F	211	PHE	0	0.012	0.012	21.243	-0.035	-0.035	0.000	0.000	0.000	0.000
147	F	212	GLU	-1	-0.858	-0.905	20.148	-0.343	-0.343	0.000	0.000	0.000	0.000
148	F	213	PHE	0	0.040	0.006	17.698	0.017	0.017	0.000	0.000	0.000	0.000
149	F	214	GLN	0	0.049	0.020	19.331	-0.071	-0.071	0.000	0.000	0.000	0.000
150	F	215	TYR	0	-0.018	-0.004	13.897	0.001	0.001	0.000	0.000	0.000	0.000
151	F	216	LEU	0	0.035	0.028	18.544	-0.044	-0.044	0.000	0.000	0.000	0.000
152	F	217	THR	0	-0.082	-0.030	15.531	0.021	0.021	0.000	0.000	0.000	0.000
153	F	218	ILE	0	0.070	0.031	18.644	-0.007	-0.007	0.000	0.000	0.000	0.000
154	F	219	GLY	0	0.033	0.006	19.655	0.001	0.001	0.000	0.000	0.000	0.000
155	F	220	VAL	0	-0.022	0.005	20.269	0.013	0.013	0.000	0.000	0.000	0.000
156	F	221	LYS	1	0.929	0.962	11.902	0.376	0.376	0.000	0.000	0.000	0.000
157	F	222	PHE	0	0.031	0.013	16.864	0.027	0.027	0.000	0.000	0.000	0.000
158	F	223	PHE	0	0.003	-0.003	12.542	-0.022	-0.022	0.000	0.000	0.000	0.000
159	F	224	MET	0	0.030	0.016	15.104	0.018	0.018	0.000	0.000	0.000	0.000
160	F	225	LYS	1	0.952	0.959	15.274	-0.036	-0.036	0.000	0.000	0.000	0.000
161	F	226	HIS	0	0.002	0.015	13.578	0.017	0.017	0.000	0.000	0.000	0.000
162	F	227	GLY	0	0.020	0.023	10.369	0.050	0.050	0.000	0.000	0.000	0.000
163	F	228	LEU	0	-0.015	0.006	10.241	-0.053	-0.053	0.000	0.000	0.000	0.000
164	F	229	ILE	0	-0.038	-0.008	9.626	0.015	0.015	0.000	0.000	0.000	0.000
165	F	230	LEU	0	0.018	-0.015	12.829	-0.037	-0.037	0.000	0.000	0.000	0.000
166	F	231	GLU	-1	-0.925	-0.969	12.922	-0.591	-0.591	0.000	0.000	0.000	0.000
167	F	232	LEU	0	0.002	0.007	16.580	-0.002	-0.002	0.000	0.000	0.000	0.000
168	F	233	GLN	0	-0.031	-0.035	13.949	-0.002	-0.002	0.000	0.000	0.000	0.000
169	F	234	LYS	1	0.860	0.954	19.633	0.217	0.217	0.000	0.000	0.000	0.000
170	F	235	ILE	0	-0.017	-0.022	17.505	-0.029	-0.029	0.000	0.000	0.000	0.000
171	F	236	TRP	0	-0.004	-0.018	21.152	0.016	0.016	0.000	0.000	0.000	0.000
172	F	237	GLN	0	-0.041	-0.016	22.298	-0.047	-0.047	0.000	0.000	0.000	0.000
173	F	238	ILE	0	-0.017	-0.026	23.103	0.017	0.017	0.000	0.000	0.000	0.000
174	F	239	GLU	-1	-0.945	-0.979	25.224	-0.239	-0.239	0.000	0.000	0.000	0.000
175	F	240	GLU	-1	-0.848	-0.932	28.018	-0.168	-0.168	0.000	0.000	0.000	0.000
176	F	241	ALA	0	-0.083	-0.029	31.315	0.011	0.011	0.000	0.000	0.000	0.000
177	F	242	GLY	0	0.010	0.005	31.985	0.003	0.003	0.000	0.000	0.000	0.000
178	F	243	ASN	0	0.034	0.007	27.273	-0.017	-0.017	0.000	0.000	0.000	0.000
179	F	244	SER	0	0.035	0.022	27.424	0.007	0.007	0.000	0.000	0.000	0.000
180	F	245	GLN	0	0.015	0.009	25.307	-0.027	-0.027	0.000	0.000	0.000	0.000
181	F	246	ILE	0	-0.002	0.004	21.441	0.010	0.010	0.000	0.000	0.000	0.000
182	F	247	THR	0	-0.065	-0.037	21.377	-0.003	-0.003	0.000	0.000	0.000	0.000
183	F	248	SER	0	-0.034	-0.009	24.302	0.015	0.015	0.000	0.000	0.000	0.000
184	F	249	GLY	0	0.024	0.019	28.069	0.002	0.002	0.000	0.000	0.000	0.000
185	F	250	GLY	0	0.055	0.013	26.764	0.014	0.014	0.000	0.000	0.000	0.000
186	F	251	PHE	0	-0.032	-0.006	22.360	-0.014	-0.014	0.000	0.000	0.000	0.000
187	F	252	LEU	0	-0.011	0.003	16.376	0.010	0.010	0.000	0.000	0.000	0.000
188	F	253	LEU	0	-0.029	-0.024	18.451	-0.008	-0.008	0.000	0.000	0.000	0.000
189	F	254	LYS	1	0.873	0.943	8.660	1.005	1.005	0.000	0.000	0.000	0.000
190	F	255	ALA	0	0.030	0.029	13.653	0.022	0.022	0.000	0.000	0.000	0.000
191	F	256	TYR	0	-0.044	-0.042	7.113	-0.090	-0.090	0.000	0.000	0.000	0.000
192	F	257	ILE	0	0.047	0.029	6.957	0.108	0.108	0.000	0.000	0.000	0.000
193	F	258	ASN	0	0.033	0.023	2.471	-1.498	-1.021	0.683	-0.289	-0.870	0.003
194	F	259	VAL	0	-0.017	-0.010	3.008	-0.152	0.753	0.108	-0.265	-0.749	-0.001
195	F	260	SER	0	0.033	-0.005	2.102	-0.973	-0.352	4.976	-2.794	-2.803	-0.008
196	F	261	ARG	1	0.857	0.934	2.915	0.280	-1.008	0.021	1.870	-0.603	-0.003
197	F	262	GLY	0	0.108	0.063	4.785	0.842	0.934	-0.001	-0.007	-0.083	0.000
198	F	263	THR	0	-0.037	-0.036	6.215	-0.429	-0.429	0.000	0.000	0.000	0.000
199	F	264	ASP	-1	-0.890	-0.949	9.345	0.650	0.650	0.000	0.000	0.000	0.000
200	F	265	ILE	0	0.059	0.017	11.193	-0.030	-0.030	0.000	0.000	0.000	0.000
201	F	266	ASP	-1	-0.866	-0.908	13.487	0.358	0.358	0.000	0.000	0.000	0.000
202	F	267	ARG	1	0.923	0.957	8.553	-0.985	-0.985	0.000	0.000	0.000	0.000
203	F	268	ILE	0	0.005	0.023	7.192	0.000	0.000	0.000	0.000	0.000	0.000
204	F	269	ASN	0	0.087	0.033	10.705	-0.118	-0.118	0.000	0.000	0.000	0.000
205	F	270	TYR	0	-0.089	-0.065	12.825	-0.073	-0.073	0.000	0.000	0.000	0.000
206	F	271	THR	0	-0.004	-0.038	8.263	-0.036	-0.036	0.000	0.000	0.000	0.000
207	F	272	GLU	-1	-0.904	-0.946	11.515	0.014	0.014	0.000	0.000	0.000	0.000
208	F	273	THR	0	-0.044	-0.015	13.419	-0.050	-0.050	0.000	0.000	0.000	0.000
209	F	274	VAL	0	-0.030	-0.008	13.370	-0.029	-0.029	0.000	0.000	0.000	0.000
210	F	275	LEU	0	0.024	0.015	10.453	-0.026	-0.026	0.000	0.000	0.000	0.000
211	F	276	MET	0	-0.024	-0.004	14.780	-0.029	-0.029	0.000	0.000	0.000	0.000
212	F	277	ASN	0	-0.034	-0.028	17.982	-0.011	-0.011	0.000	0.000	0.000	0.000
213	F	278	LEU	0	0.056	0.048	16.139	-0.005	-0.005	0.000	0.000	0.000	0.000
214	F	279	LYS	1	0.912	0.957	18.613	0.096	0.096	0.000	0.000	0.000	0.000
215	F	280	LYS	1	0.830	0.907	20.245	0.026	0.026	0.000	0.000	0.000	0.000
216	F	281	GLU	-1	-0.957	-0.985	22.484	-0.037	-0.037	0.000	0.000	0.000	0.000
217	F	282	LEU	0	0.021	0.016	20.693	-0.001	-0.001	0.000	0.000	0.000	0.000
218	F	283	GLN	0	0.025	-0.003	24.345	0.001	0.001	0.000	0.000	0.000	0.000
219	F	284	GLY	0	-0.069	-0.031	26.020	0.007	0.007	0.000	0.000	0.000	0.000
220	F	285	TYR	0	-0.046	-0.007	27.147	0.001	0.001	0.000	0.000	0.000	0.000
221	F	286	ILE	0	0.029	0.003	22.611	-0.007	-0.007	0.000	0.000	0.000	0.000
222	F	287	GLU	-1	-1.003	-0.990	23.574	-0.134	-0.134	0.000	0.000	0.000	0.000
223	F	288	LEU	0	0.029	0.017	17.550	-0.016	-0.016	0.000	0.000	0.000	0.000
224	F	289	SER	0	0.000	-0.019	19.280	0.018	0.018	0.000	0.000	0.000	0.000
225	F	290	VAL	0	-0.045	-0.016	15.107	-0.044	-0.044	0.000	0.000	0.000	0.000
226	F	291	PRO	0	0.023	0.030	14.525	0.031	0.031	0.000	0.000	0.000	0.000
227	F	292	ASP	-1	-0.835	-0.935	16.593	-0.248	-0.248	0.000	0.000	0.000	0.000
228	F	293	ARG	1	0.904	0.952	15.018	0.191	0.191	0.000	0.000	0.000	0.000
229	F	294	GLN	0	-0.001	-0.018	15.524	-0.045	-0.045	0.000	0.000	0.000	0.000
230	F	295	SER	0	-0.024	-0.007	17.416	0.009	0.009	0.000	0.000	0.000	0.000
231	F	296	MET	0	-0.080	-0.034	10.689	0.001	0.001	0.000	0.000	0.000	0.000
232	F	297	ASP	-1	-0.780	-0.883	12.411	-0.551	-0.551	0.000	0.000	0.000	0.000
233	F	298	SER	0	-0.002	-0.003	12.687	0.001	0.001	0.000	0.000	0.000	0.000
234	F	299	ARG	1	0.805	0.863	14.604	0.346	0.346	0.000	0.000	0.000	0.000
235	F	300	VAL	0	-0.045	-0.012	16.555	0.032	0.032	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(F:2:VAL)