FMO DATABASE

FMODB ID: 49N3N

Calculation Name: 5HYZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HYZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q53K16

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	362
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5846225.256683
FMO2-HF: Nuclear repulsion	5706685.667051
FMO2-HF: Total energy	-139539.589632
FMO2-MP2: Total energy	-139949.584219

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(A:204:SER)

Summations of interaction energy for fragment #1(A:204:SER)

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.
-16.457	-14.822	8.242	-4.778	-5.101	-0.033

Interaction energy analysis for fragmet #1(A:204:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.038 / q_NPA : -0.042

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	A	206	PRO	0	0.077	0.028	3.842	-0.677	0.608	-0.012	-0.569	-0.704	0.003
4	A	207	ILE	0	0.048	0.042	6.409	-0.105	-0.105	0.000	0.000	0.000	0.000
5	A	208	LEU	0	0.026	0.011	3.576	-0.690	-0.171	0.015	-0.181	-0.353	0.001
6	A	209	GLN	0	0.013	0.009	1.854	-16.160	-16.840	8.231	-3.925	-3.626	-0.037
7	A	210	SER	0	0.007	-0.004	4.579	0.270	0.340	-0.001	-0.008	-0.061	0.000
8	A	211	LEU	0	0.023	0.026	7.568	0.082	0.082	0.000	0.000	0.000	0.000
9	A	212	LEU	0	-0.003	0.002	3.804	-0.089	0.024	-0.001	-0.018	-0.095	0.000
10	A	213	SER	0	-0.057	-0.025	7.800	0.243	0.243	0.000	0.000	0.000	0.000
11	A	214	CYS	0	0.001	0.007	10.083	0.204	0.204	0.000	0.000	0.000	0.000
12	A	215	SER	0	-0.037	-0.019	10.559	0.086	0.086	0.000	0.000	0.000	0.000
13	A	216	ARG	1	0.938	0.951	7.577	1.880	1.880	0.000	0.000	0.000	0.000
14	A	217	ALA	0	0.043	0.023	13.557	0.066	0.066	0.000	0.000	0.000	0.000
15	A	218	ALA	0	-0.020	-0.005	15.618	0.063	0.063	0.000	0.000	0.000	0.000
16	A	219	ALA	0	-0.040	-0.017	16.709	0.045	0.045	0.000	0.000	0.000	0.000
17	A	220	THR	0	-0.105	-0.045	17.490	0.012	0.012	0.000	0.000	0.000	0.000
18	A	221	ASP	-1	-0.850	-0.941	20.143	-0.244	-0.244	0.000	0.000	0.000	0.000
19	A	222	PRO	0	-0.103	-0.036	21.374	0.019	0.019	0.000	0.000	0.000	0.000
20	A	223	GLY	0	0.074	0.053	20.754	0.032	0.032	0.000	0.000	0.000	0.000
21	A	224	LEU	0	-0.077	-0.036	15.389	-0.045	-0.045	0.000	0.000	0.000	0.000
22	A	225	ALA	0	0.022	0.009	18.649	0.045	0.045	0.000	0.000	0.000	0.000
23	A	226	ALA	0	0.036	0.002	18.784	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	227	ALA	0	0.012	-0.001	19.614	0.015	0.015	0.000	0.000	0.000	0.000
25	A	228	GLU	-1	-0.871	-0.924	14.710	-0.532	-0.532	0.000	0.000	0.000	0.000
26	A	229	LEU	0	0.012	-0.001	14.912	0.002	0.002	0.000	0.000	0.000	0.000
27	A	230	ALA	0	-0.061	-0.032	16.198	0.054	0.054	0.000	0.000	0.000	0.000
28	A	231	SER	0	0.023	0.004	15.111	0.050	0.050	0.000	0.000	0.000	0.000
29	A	232	VAL	0	-0.021	-0.009	11.195	0.041	0.041	0.000	0.000	0.000	0.000
30	A	233	ARG	1	0.921	0.943	13.553	0.123	0.123	0.000	0.000	0.000	0.000
31	A	234	ALA	0	-0.057	-0.011	16.496	0.046	0.046	0.000	0.000	0.000	0.000
32	A	235	ALA	0	-0.011	-0.004	13.229	0.033	0.033	0.000	0.000	0.000	0.000
33	A	236	ALA	0	-0.027	-0.001	13.592	0.094	0.094	0.000	0.000	0.000	0.000
34	A	237	THR	0	0.018	0.005	14.534	-0.063	-0.063	0.000	0.000	0.000	0.000
35	A	238	ASP	-1	-0.966	-0.975	16.245	0.374	0.374	0.000	0.000	0.000	0.000
36	A	239	ALA	0	0.015	-0.007	18.422	0.017	0.017	0.000	0.000	0.000	0.000
37	A	240	GLY	0	-0.014	0.005	15.716	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	241	ASP	-1	-0.868	-0.941	10.868	1.237	1.237	0.000	0.000	0.000	0.000
39	A	242	PRO	0	0.039	-0.001	9.986	-0.030	-0.030	0.000	0.000	0.000	0.000
40	A	243	SER	0	-0.089	-0.048	7.078	0.013	0.013	0.000	0.000	0.000	0.000
41	A	244	GLU	-1	-0.808	-0.897	8.898	0.434	0.434	0.000	0.000	0.000	0.000
42	A	245	ARG	1	0.797	0.905	12.083	-0.713	-0.713	0.000	0.000	0.000	0.000
43	A	246	LEU	0	-0.059	-0.014	7.901	-0.090	-0.090	0.000	0.000	0.000	0.000
44	A	247	ALA	0	0.012	-0.014	9.784	-0.172	-0.172	0.000	0.000	0.000	0.000
45	A	248	PHE	0	0.011	0.019	11.371	-0.164	-0.164	0.000	0.000	0.000	0.000
46	A	249	TYR	0	0.046	0.007	14.902	-0.108	-0.108	0.000	0.000	0.000	0.000
47	A	250	PHE	0	-0.007	-0.016	11.768	-0.050	-0.050	0.000	0.000	0.000	0.000
48	A	251	ALA	0	-0.005	0.007	13.673	-0.100	-0.100	0.000	0.000	0.000	0.000
49	A	252	ASP	-1	-0.847	-0.916	14.867	0.044	0.044	0.000	0.000	0.000	0.000
50	A	253	ALA	0	0.008	0.006	16.483	-0.034	-0.034	0.000	0.000	0.000	0.000
51	A	254	LEU	0	0.002	-0.007	13.768	-0.036	-0.036	0.000	0.000	0.000	0.000
52	A	255	SER	0	-0.028	-0.026	17.073	-0.033	-0.033	0.000	0.000	0.000	0.000
53	A	256	ARG	1	0.881	0.941	19.932	-0.081	-0.081	0.000	0.000	0.000	0.000
54	A	257	ARG	1	0.826	0.923	18.585	0.135	0.135	0.000	0.000	0.000	0.000
55	A	258	LEU	0	-0.029	-0.023	18.497	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	259	ALA	0	-0.050	-0.018	22.273	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	260	CYS	0	-0.075	-0.038	24.996	0.009	0.009	0.000	0.000	0.000	0.000
58	A	261	GLY	0	-0.001	0.022	25.377	0.004	0.004	0.000	0.000	0.000	0.000
59	A	275	ALA	0	0.067	0.031	30.011	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	276	SER	0	-0.045	-0.035	31.187	0.008	0.008	0.000	0.000	0.000	0.000
61	A	277	ASP	-1	-0.891	-0.952	33.277	0.152	0.152	0.000	0.000	0.000	0.000
62	A	278	GLU	-1	-0.827	-0.924	28.432	0.191	0.191	0.000	0.000	0.000	0.000
63	A	279	LEU	0	0.034	0.011	26.401	0.018	0.018	0.000	0.000	0.000	0.000
64	A	280	THR	0	-0.003	0.016	29.040	0.018	0.018	0.000	0.000	0.000	0.000
65	A	281	LEU	0	0.023	0.001	30.106	0.013	0.013	0.000	0.000	0.000	0.000
66	A	282	CYS	0	-0.093	-0.029	25.352	0.020	0.020	0.000	0.000	0.000	0.000
67	A	283	TYR	0	0.028	0.009	26.093	0.022	0.022	0.000	0.000	0.000	0.000
68	A	284	LYS	1	0.925	0.958	27.586	-0.187	-0.187	0.000	0.000	0.000	0.000
69	A	285	THR	0	0.033	0.018	24.400	0.006	0.006	0.000	0.000	0.000	0.000
70	A	286	LEU	0	-0.026	-0.009	20.554	0.020	0.020	0.000	0.000	0.000	0.000
71	A	287	ASN	0	-0.075	-0.065	24.014	0.033	0.033	0.000	0.000	0.000	0.000
72	A	288	ASP	-1	-0.995	-0.976	26.527	0.276	0.276	0.000	0.000	0.000	0.000
73	A	289	ALA	0	0.019	0.025	22.252	0.009	0.009	0.000	0.000	0.000	0.000
74	A	290	CYS	0	-0.049	-0.017	20.273	0.051	0.051	0.000	0.000	0.000	0.000
75	A	291	PRO	0	0.019	0.018	21.193	-0.042	-0.042	0.000	0.000	0.000	0.000
76	A	292	TYR	0	0.003	-0.022	17.069	-0.032	-0.032	0.000	0.000	0.000	0.000
77	A	293	SER	0	0.039	0.016	23.562	-0.021	-0.021	0.000	0.000	0.000	0.000
78	A	294	LYS	1	0.969	0.992	27.097	-0.248	-0.248	0.000	0.000	0.000	0.000
79	A	295	PHE	0	0.031	0.001	24.543	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	296	ALA	0	0.024	0.019	26.528	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	297	HIS	0	0.017	-0.005	28.072	-0.020	-0.020	0.000	0.000	0.000	0.000
82	A	298	LEU	0	-0.044	-0.025	30.985	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	299	THR	0	0.053	0.035	28.798	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	300	ALA	0	-0.013	-0.012	31.342	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	301	ASN	0	-0.026	-0.034	33.227	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	302	GLN	0	-0.048	-0.011	34.599	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	303	ALA	0	0.038	0.010	34.642	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	304	ILE	0	-0.032	-0.020	36.610	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	305	LEU	0	-0.034	0.002	39.314	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	306	GLU	-1	-0.781	-0.878	38.332	0.108	0.108	0.000	0.000	0.000	0.000
91	A	307	ALA	0	-0.079	-0.024	40.262	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	308	THR	0	-0.055	-0.058	42.115	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	309	GLY	0	0.055	0.039	44.923	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	310	ALA	0	-0.021	-0.011	46.720	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	311	ALA	0	-0.008	0.013	48.621	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	312	THR	0	0.020	0.004	50.259	0.003	0.003	0.000	0.000	0.000	0.000
97	A	313	LYS	1	0.865	0.923	51.606	-0.048	-0.048	0.000	0.000	0.000	0.000
98	A	314	ILE	0	0.043	0.023	44.933	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	315	HIS	0	-0.046	0.006	46.008	0.003	0.003	0.000	0.000	0.000	0.000
100	A	316	ILE	0	-0.022	-0.014	40.389	0.000	0.000	0.000	0.000	0.000	0.000
101	A	317	VAL	0	0.019	0.006	40.613	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	318	ASP	-1	-0.760	-0.892	36.111	0.128	0.128	0.000	0.000	0.000	0.000
103	A	319	PHE	0	-0.022	-0.016	35.819	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	320	GLY	0	0.027	0.002	33.843	0.006	0.006	0.000	0.000	0.000	0.000
105	A	321	ILE	0	-0.002	0.015	33.954	0.010	0.010	0.000	0.000	0.000	0.000
106	A	322	VAL	0	0.035	0.011	31.495	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	323	GLN	0	-0.032	-0.036	34.970	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	324	GLY	0	0.039	0.007	36.883	0.000	0.000	0.000	0.000	0.000	0.000
109	A	325	ILE	0	-0.012	0.001	33.739	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	326	GLN	0	0.047	0.033	34.294	0.004	0.004	0.000	0.000	0.000	0.000
111	A	327	TRP	0	0.019	-0.005	36.045	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	328	ALA	0	0.002	0.007	39.566	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	329	ALA	0	-0.010	-0.008	36.914	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	330	LEU	0	0.007	0.006	38.886	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	331	LEU	0	-0.014	-0.004	40.300	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	332	GLN	0	0.036	0.011	41.617	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	333	ALA	0	-0.025	-0.015	40.212	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	334	LEU	0	0.031	0.006	42.393	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	335	ALA	0	-0.055	-0.030	45.140	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	336	THR	0	-0.073	-0.045	44.822	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	337	ARG	1	0.842	0.933	45.269	-0.075	-0.075	0.000	0.000	0.000	0.000
122	A	338	PRO	0	0.012	-0.007	45.107	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	339	GLU	-1	-0.903	-0.959	47.045	0.077	0.077	0.000	0.000	0.000	0.000
124	A	340	GLY	0	-0.002	0.018	50.056	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	341	LYS	1	0.828	0.923	49.812	-0.075	-0.075	0.000	0.000	0.000	0.000
126	A	342	PRO	0	-0.016	-0.001	48.031	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	343	THR	0	-0.073	-0.042	51.233	0.000	0.000	0.000	0.000	0.000	0.000
128	A	344	ARG	1	0.881	0.939	52.073	-0.057	-0.057	0.000	0.000	0.000	0.000
129	A	345	ILE	0	-0.023	-0.005	45.866	0.001	0.001	0.000	0.000	0.000	0.000
130	A	346	ARG	1	0.830	0.917	48.268	-0.058	-0.058	0.000	0.000	0.000	0.000
131	A	347	ILE	0	-0.009	-0.011	42.241	0.003	0.003	0.000	0.000	0.000	0.000
132	A	348	THR	0	0.007	-0.017	44.053	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	349	GLY	0	-0.037	-0.021	40.911	0.004	0.004	0.000	0.000	0.000	0.000
134	A	350	VAL	0	-0.003	0.000	38.089	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	351	PRO	0	-0.026	0.001	37.779	0.008	0.008	0.000	0.000	0.000	0.000
136	A	352	SER	0	0.058	0.031	31.605	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	353	PRO	0	0.008	-0.001	31.118	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	354	LEU	0	-0.029	-0.018	27.751	0.001	0.001	0.000	0.000	0.000	0.000
139	A	355	LEU	0	-0.078	-0.029	31.789	0.002	0.002	0.000	0.000	0.000	0.000
140	A	356	GLY	0	0.002	0.006	34.553	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	357	PRO	0	0.005	-0.004	35.923	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	358	GLN	0	-0.045	-0.027	38.988	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	359	PRO	0	0.072	0.049	39.150	0.003	0.003	0.000	0.000	0.000	0.000
144	A	360	ALA	0	0.008	0.005	40.767	0.002	0.002	0.000	0.000	0.000	0.000
145	A	361	ALA	0	0.039	0.012	43.436	0.000	0.000	0.000	0.000	0.000	0.000
146	A	362	SER	0	0.027	0.015	38.368	0.002	0.002	0.000	0.000	0.000	0.000
147	A	363	LEU	0	0.039	0.010	40.370	0.002	0.002	0.000	0.000	0.000	0.000
148	A	364	ALA	0	0.015	0.012	42.812	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	365	ALA	0	0.024	0.009	43.206	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	366	THR	0	-0.015	-0.016	40.484	0.005	0.005	0.000	0.000	0.000	0.000
151	A	367	ASN	0	0.009	0.025	42.893	0.000	0.000	0.000	0.000	0.000	0.000
152	A	368	THR	0	0.019	0.009	46.013	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	369	ARG	1	0.965	0.983	39.289	-0.131	-0.131	0.000	0.000	0.000	0.000
154	A	370	LEU	0	-0.020	-0.008	41.457	0.002	0.002	0.000	0.000	0.000	0.000
155	A	371	ARG	1	0.877	0.943	45.278	-0.074	-0.074	0.000	0.000	0.000	0.000
156	A	372	ASP	-1	-0.912	-0.963	48.295	0.083	0.083	0.000	0.000	0.000	0.000
157	A	373	PHE	0	-0.052	-0.032	43.427	0.000	0.000	0.000	0.000	0.000	0.000
158	A	374	ALA	0	0.054	0.021	47.315	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	375	LYS	1	0.943	0.970	49.011	-0.076	-0.076	0.000	0.000	0.000	0.000
160	A	376	LEU	0	-0.059	-0.019	48.108	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	377	LEU	0	-0.010	0.021	46.045	0.001	0.001	0.000	0.000	0.000	0.000
162	A	378	GLY	0	-0.034	-0.001	50.565	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	379	VAL	0	-0.056	-0.032	49.127	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	380	ASP	-1	-0.897	-0.943	52.455	0.062	0.062	0.000	0.000	0.000	0.000
165	A	381	PHE	0	0.030	-0.008	45.475	0.003	0.003	0.000	0.000	0.000	0.000
166	A	382	GLU	-1	-0.970	-0.976	49.773	0.057	0.057	0.000	0.000	0.000	0.000
167	A	383	PHE	0	0.005	-0.010	42.105	0.003	0.003	0.000	0.000	0.000	0.000
168	A	384	VAL	0	0.013	0.005	46.737	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	385	PRO	0	-0.011	0.005	44.276	0.003	0.003	0.000	0.000	0.000	0.000
170	A	386	LEU	0	0.020	0.004	43.437	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	387	LEU	0	-0.009	-0.027	42.766	0.003	0.003	0.000	0.000	0.000	0.000
172	A	388	ARG	1	0.911	0.978	43.284	-0.044	-0.044	0.000	0.000	0.000	0.000
173	A	389	PRO	0	0.059	0.030	40.433	0.004	0.004	0.000	0.000	0.000	0.000
174	A	390	VAL	0	0.062	0.026	37.716	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	391	HIS	0	-0.034	-0.021	39.129	0.000	0.000	0.000	0.000	0.000	0.000
176	A	392	GLU	-1	-0.928	-0.980	40.814	0.033	0.033	0.000	0.000	0.000	0.000
177	A	393	LEU	0	-0.069	0.000	41.925	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	394	ASN	0	0.001	-0.017	44.775	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	395	LYS	1	1.040	1.012	46.934	-0.034	-0.034	0.000	0.000	0.000	0.000
180	A	396	SER	0	-0.020	-0.017	47.819	0.002	0.002	0.000	0.000	0.000	0.000
181	A	397	ASP	-1	-0.858	-0.925	47.217	0.043	0.043	0.000	0.000	0.000	0.000
182	A	398	PHE	0	-0.012	-0.018	42.501	0.003	0.003	0.000	0.000	0.000	0.000
183	A	399	LEU	0	-0.025	0.003	47.844	0.002	0.002	0.000	0.000	0.000	0.000
184	A	400	VAL	0	-0.010	0.008	47.495	0.001	0.001	0.000	0.000	0.000	0.000
185	A	401	GLU	-1	-0.850	-0.927	50.592	0.045	0.045	0.000	0.000	0.000	0.000
186	A	402	PRO	0	-0.041	-0.030	52.489	0.001	0.001	0.000	0.000	0.000	0.000
187	A	403	ASP	-1	-0.857	-0.902	54.031	0.047	0.047	0.000	0.000	0.000	0.000
188	A	404	GLU	-1	-0.772	-0.868	49.600	0.060	0.060	0.000	0.000	0.000	0.000
189	A	405	ALA	0	-0.010	-0.006	46.549	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	406	VAL	0	0.041	0.022	43.414	0.003	0.003	0.000	0.000	0.000	0.000
191	A	407	ALA	0	-0.014	0.002	40.097	0.000	0.000	0.000	0.000	0.000	0.000
192	A	408	VAL	0	-0.026	-0.007	37.525	0.000	0.000	0.000	0.000	0.000	0.000
193	A	409	ASN	0	0.008	0.000	34.220	0.006	0.006	0.000	0.000	0.000	0.000
194	A	410	PHE	0	-0.002	-0.012	31.817	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	411	MET	0	0.019	0.011	27.907	0.011	0.011	0.000	0.000	0.000	0.000
196	A	412	LEU	0	-0.062	-0.022	24.455	0.006	0.006	0.000	0.000	0.000	0.000
197	A	413	GLN	0	0.008	-0.001	27.566	0.004	0.004	0.000	0.000	0.000	0.000
198	A	414	LEU	0	0.012	-0.005	29.325	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	415	TYR	0	-0.032	-0.026	24.554	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	416	HIS	1	0.789	0.880	26.780	-0.142	-0.142	0.000	0.000	0.000	0.000
201	A	417	LEU	0	-0.054	-0.020	28.697	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	418	LEU	0	-0.054	-0.008	24.728	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	419	GLY	0	0.060	0.018	28.383	0.004	0.004	0.000	0.000	0.000	0.000
204	A	420	ASP	-1	-0.948	-0.966	28.604	-0.047	-0.047	0.000	0.000	0.000	0.000
205	A	421	SER	0	0.037	0.027	29.528	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	422	ASP	-1	-0.816	-0.923	30.425	0.008	0.008	0.000	0.000	0.000	0.000
207	A	423	GLU	-1	-0.981	-0.995	32.738	0.015	0.015	0.000	0.000	0.000	0.000
208	A	424	LEU	0	0.043	0.019	33.555	0.004	0.004	0.000	0.000	0.000	0.000
209	A	425	VAL	0	0.050	0.033	30.863	0.005	0.005	0.000	0.000	0.000	0.000
210	A	426	ARG	1	0.912	0.961	33.700	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	427	ARG	1	0.844	0.925	36.312	-0.033	-0.033	0.000	0.000	0.000	0.000
212	A	428	VAL	0	0.018	0.005	35.157	0.001	0.001	0.000	0.000	0.000	0.000
213	A	429	LEU	0	0.040	0.022	32.868	0.003	0.003	0.000	0.000	0.000	0.000
214	A	430	ARG	1	0.944	0.966	37.336	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	431	LEU	0	-0.036	0.000	40.712	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	432	ALA	0	0.070	0.038	38.835	0.001	0.001	0.000	0.000	0.000	0.000
217	A	433	LYS	1	0.922	0.975	40.638	-0.041	-0.041	0.000	0.000	0.000	0.000
218	A	434	SER	0	-0.093	-0.062	42.126	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	435	LEU	0	-0.055	-0.042	43.016	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	436	SER	0	-0.056	-0.020	45.488	0.000	0.000	0.000	0.000	0.000	0.000
221	A	437	PRO	0	-0.035	0.002	41.203	0.001	0.001	0.000	0.000	0.000	0.000
222	A	438	ALA	0	0.022	0.013	43.100	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	439	VAL	0	-0.027	-0.026	37.019	0.001	0.001	0.000	0.000	0.000	0.000
224	A	440	VAL	0	0.003	0.006	34.936	0.000	0.000	0.000	0.000	0.000	0.000
225	A	441	THR	0	0.002	-0.009	33.189	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	442	LEU	0	-0.007	0.004	28.325	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	443	GLY	0	0.025	0.000	27.307	0.009	0.009	0.000	0.000	0.000	0.000
228	A	444	GLU	-1	-0.815	-0.922	24.072	0.156	0.156	0.000	0.000	0.000	0.000
229	A	445	TYR	0	0.018	0.007	19.594	0.021	0.021	0.000	0.000	0.000	0.000
230	A	446	GLU	-1	-0.813	-0.872	17.596	0.156	0.156	0.000	0.000	0.000	0.000
231	A	447	VAL	0	0.004	-0.021	14.304	0.046	0.046	0.000	0.000	0.000	0.000
232	A	448	SER	0	-0.020	0.011	16.218	-0.024	-0.024	0.000	0.000	0.000	0.000
233	A	449	LEU	0	-0.037	-0.033	14.995	-0.034	-0.034	0.000	0.000	0.000	0.000
234	A	450	ASN	0	0.054	0.008	18.714	0.000	0.000	0.000	0.000	0.000	0.000
235	A	451	ARG	1	0.861	0.908	22.124	0.016	0.016	0.000	0.000	0.000	0.000
236	A	452	ALA	0	0.019	0.038	17.703	-0.018	-0.018	0.000	0.000	0.000	0.000
237	A	453	GLY	0	0.082	0.034	19.021	0.021	0.021	0.000	0.000	0.000	0.000
238	A	454	PHE	0	-0.003	-0.004	15.396	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	455	VAL	0	0.050	0.018	12.435	0.005	0.005	0.000	0.000	0.000	0.000
240	A	456	ASP	-1	-0.890	-0.943	12.424	-0.499	-0.499	0.000	0.000	0.000	0.000
241	A	457	ARG	1	0.745	0.870	13.056	0.129	0.129	0.000	0.000	0.000	0.000
242	A	458	PHE	0	0.030	0.004	9.100	0.107	0.107	0.000	0.000	0.000	0.000
243	A	459	ALA	0	0.003	-0.002	8.692	0.090	0.090	0.000	0.000	0.000	0.000
244	A	460	ASN	0	-0.037	-0.020	8.990	0.173	0.173	0.000	0.000	0.000	0.000
245	A	461	ALA	0	-0.002	0.000	11.522	0.191	0.191	0.000	0.000	0.000	0.000
246	A	462	LEU	0	0.014	0.010	5.759	0.162	0.162	0.000	0.000	0.000	0.000
247	A	463	SER	0	-0.001	-0.001	7.448	0.576	0.576	0.000	0.000	0.000	0.000
248	A	464	TYR	0	-0.016	-0.018	8.364	0.237	0.237	0.000	0.000	0.000	0.000
249	A	465	TYR	0	0.032	0.000	11.813	0.056	0.056	0.000	0.000	0.000	0.000
250	A	466	ARG	1	0.967	0.996	3.408	-5.885	-5.557	0.010	-0.077	-0.262	0.000
251	A	467	SER	0	-0.003	0.009	9.467	0.042	0.042	0.000	0.000	0.000	0.000
252	A	468	LEU	0	-0.027	-0.004	11.162	-0.087	-0.087	0.000	0.000	0.000	0.000
253	A	469	PHE	0	0.007	-0.007	11.773	-0.099	-0.099	0.000	0.000	0.000	0.000
254	A	470	GLU	-1	-0.874	-0.947	7.298	2.878	2.878	0.000	0.000	0.000	0.000
255	A	471	SER	0	-0.080	-0.027	12.108	-0.162	-0.162	0.000	0.000	0.000	0.000
256	A	472	LEU	0	0.012	-0.012	15.397	-0.103	-0.103	0.000	0.000	0.000	0.000
257	A	473	ASP	-1	-0.826	-0.897	14.067	0.861	0.861	0.000	0.000	0.000	0.000
258	A	474	VAL	0	-0.045	-0.016	14.738	-0.053	-0.053	0.000	0.000	0.000	0.000
259	A	475	ALA	0	-0.019	0.002	17.317	-0.068	-0.068	0.000	0.000	0.000	0.000
260	A	476	MET	0	-0.023	-0.008	19.890	-0.073	-0.073	0.000	0.000	0.000	0.000
261	A	477	THR	0	0.002	-0.004	20.161	0.050	0.050	0.000	0.000	0.000	0.000
262	A	478	ARG	1	0.839	0.886	13.989	-0.785	-0.785	0.000	0.000	0.000	0.000
263	A	479	ASP	-1	-0.861	-0.927	20.339	0.313	0.313	0.000	0.000	0.000	0.000
264	A	480	SER	0	-0.025	0.021	23.171	-0.026	-0.026	0.000	0.000	0.000	0.000
265	A	481	PRO	0	0.075	0.021	23.874	0.018	0.018	0.000	0.000	0.000	0.000
266	A	482	GLU	-1	-0.918	-0.978	25.796	0.254	0.254	0.000	0.000	0.000	0.000
267	A	483	ARG	1	0.849	0.916	15.732	-0.671	-0.671	0.000	0.000	0.000	0.000
268	A	484	VAL	0	0.025	0.021	21.362	0.021	0.021	0.000	0.000	0.000	0.000
269	A	485	ARG	1	0.914	0.969	22.419	-0.233	-0.233	0.000	0.000	0.000	0.000
270	A	486	VAL	0	0.017	-0.001	20.519	-0.014	-0.014	0.000	0.000	0.000	0.000
271	A	487	GLU	-1	-0.795	-0.894	17.164	0.598	0.598	0.000	0.000	0.000	0.000
272	A	488	ARG	1	0.969	0.998	19.293	-0.197	-0.197	0.000	0.000	0.000	0.000
273	A	489	TRP	0	0.004	-0.008	21.628	-0.023	-0.023	0.000	0.000	0.000	0.000
274	A	490	MET	0	-0.061	-0.020	22.215	-0.015	-0.015	0.000	0.000	0.000	0.000
275	A	491	PHE	0	-0.023	-0.030	17.185	-0.016	-0.016	0.000	0.000	0.000	0.000
276	A	492	GLY	0	0.049	0.024	18.329	-0.014	-0.014	0.000	0.000	0.000	0.000
277	A	493	GLU	-1	-0.923	-0.964	19.346	0.114	0.114	0.000	0.000	0.000	0.000
278	A	494	ARG	1	0.877	0.945	19.596	-0.300	-0.300	0.000	0.000	0.000	0.000
279	A	495	ILE	0	-0.016	0.000	14.756	-0.025	-0.025	0.000	0.000	0.000	0.000
280	A	496	GLN	0	-0.006	-0.009	17.506	-0.073	-0.073	0.000	0.000	0.000	0.000
281	A	497	ARG	1	0.936	0.981	20.171	-0.162	-0.162	0.000	0.000	0.000	0.000
282	A	498	ALA	0	-0.021	0.004	17.249	-0.026	-0.026	0.000	0.000	0.000	0.000
283	A	499	VAL	0	-0.052	-0.033	14.025	-0.050	-0.050	0.000	0.000	0.000	0.000
284	A	500	GLY	0	0.069	0.042	17.388	-0.033	-0.033	0.000	0.000	0.000	0.000
285	A	501	PRO	0	-0.024	-0.027	20.343	-0.023	-0.023	0.000	0.000	0.000	0.000
286	A	502	GLU	-1	-0.931	-0.945	23.451	0.011	0.011	0.000	0.000	0.000	0.000
287	A	503	GLU	-1	-0.767	-0.898	21.571	-0.115	-0.115	0.000	0.000	0.000	0.000
288	A	504	GLY	0	0.021	0.022	25.545	0.006	0.006	0.000	0.000	0.000	0.000
289	A	505	ALA	0	-0.014	-0.029	27.713	0.010	0.010	0.000	0.000	0.000	0.000
290	A	506	ASP	-1	-0.902	-0.938	28.634	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	507	ARG	1	0.791	0.929	21.405	0.045	0.045	0.000	0.000	0.000	0.000
292	A	508	THR	0	0.048	0.013	25.694	0.001	0.001	0.000	0.000	0.000	0.000
293	A	509	GLU	-1	-0.920	-0.948	23.986	0.119	0.119	0.000	0.000	0.000	0.000
294	A	510	ARG	1	0.858	0.958	22.297	0.018	0.018	0.000	0.000	0.000	0.000
295	A	511	MET	0	0.001	-0.011	19.734	0.037	0.037	0.000	0.000	0.000	0.000
296	A	512	ALA	0	0.033	0.022	21.129	-0.028	-0.028	0.000	0.000	0.000	0.000
297	A	513	GLY	0	0.049	0.026	20.069	0.028	0.028	0.000	0.000	0.000	0.000
298	A	514	SER	0	-0.001	-0.012	20.706	-0.030	-0.030	0.000	0.000	0.000	0.000
299	A	515	SER	0	0.049	0.018	22.552	-0.012	-0.012	0.000	0.000	0.000	0.000
300	A	516	GLU	-1	-0.881	-0.914	23.181	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	517	TRP	0	0.025	-0.004	23.812	-0.014	-0.014	0.000	0.000	0.000	0.000
302	A	518	GLN	0	-0.023	-0.012	27.038	0.000	0.000	0.000	0.000	0.000	0.000
303	A	519	THR	0	-0.022	-0.006	27.989	-0.009	-0.009	0.000	0.000	0.000	0.000
304	A	520	LEU	0	-0.026	-0.015	28.184	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	521	MET	0	-0.024	-0.005	31.089	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	522	GLU	-1	-0.850	-0.927	32.826	0.026	0.026	0.000	0.000	0.000	0.000
307	A	523	TRP	0	-0.019	-0.005	32.502	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	524	CYS	0	-0.126	-0.063	35.154	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	525	GLY	0	-0.002	0.002	37.643	0.002	0.002	0.000	0.000	0.000	0.000
310	A	526	PHE	0	-0.122	-0.061	35.868	0.003	0.003	0.000	0.000	0.000	0.000
311	A	527	GLU	-1	-0.894	-0.946	36.182	0.040	0.040	0.000	0.000	0.000	0.000
312	A	528	PRO	0	0.017	-0.007	32.243	0.007	0.007	0.000	0.000	0.000	0.000
313	A	529	VAL	0	-0.032	-0.010	34.231	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	530	PRO	0	-0.014	-0.009	33.351	0.008	0.008	0.000	0.000	0.000	0.000
315	A	531	LEU	0	-0.006	-0.006	29.223	0.001	0.001	0.000	0.000	0.000	0.000
316	A	532	SER	0	-0.001	0.001	33.290	0.000	0.000	0.000	0.000	0.000	0.000
317	A	533	ASN	0	0.031	-0.004	33.623	0.010	0.010	0.000	0.000	0.000	0.000
318	A	534	TYR	0	-0.040	-0.017	34.650	0.004	0.004	0.000	0.000	0.000	0.000
319	A	535	ALA	0	0.018	0.013	30.879	0.008	0.008	0.000	0.000	0.000	0.000
320	A	536	ARG	1	0.888	0.930	23.913	-0.225	-0.225	0.000	0.000	0.000	0.000
321	A	537	SER	0	0.041	0.022	28.964	0.013	0.013	0.000	0.000	0.000	0.000
322	A	538	GLN	0	-0.009	-0.006	31.141	0.013	0.013	0.000	0.000	0.000	0.000
323	A	539	ALA	0	-0.004	-0.008	26.410	0.011	0.011	0.000	0.000	0.000	0.000
324	A	540	ASP	-1	-0.858	-0.946	25.924	0.310	0.310	0.000	0.000	0.000	0.000
325	A	541	LEU	0	-0.077	-0.026	27.745	0.008	0.008	0.000	0.000	0.000	0.000
326	A	542	LEU	0	-0.102	-0.042	26.286	0.002	0.002	0.000	0.000	0.000	0.000
327	A	543	LEU	0	-0.009	-0.028	22.388	0.017	0.017	0.000	0.000	0.000	0.000
328	A	544	TRP	0	-0.013	0.014	25.366	0.021	0.021	0.000	0.000	0.000	0.000
329	A	545	ASN	0	0.003	-0.022	27.394	0.002	0.002	0.000	0.000	0.000	0.000
330	A	546	TYR	0	-0.065	-0.013	21.926	0.014	0.014	0.000	0.000	0.000	0.000
331	A	547	ASP	-1	-0.812	-0.917	22.068	0.503	0.503	0.000	0.000	0.000	0.000
332	A	548	SER	0	0.019	0.012	20.726	0.051	0.051	0.000	0.000	0.000	0.000
333	A	549	LYS	1	0.908	0.967	17.607	-0.436	-0.436	0.000	0.000	0.000	0.000
334	A	550	TYR	0	-0.003	0.002	16.450	0.120	0.120	0.000	0.000	0.000	0.000
335	A	551	LYS	1	0.860	0.937	12.952	-0.964	-0.964	0.000	0.000	0.000	0.000
336	A	552	TYR	0	0.043	0.021	15.865	0.029	0.029	0.000	0.000	0.000	0.000
337	A	553	SER	0	-0.060	-0.019	17.954	-0.033	-0.033	0.000	0.000	0.000	0.000
338	A	554	LEU	0	0.030	0.012	19.904	0.011	0.011	0.000	0.000	0.000	0.000
339	A	555	VAL	0	-0.019	-0.018	17.594	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	556	GLU	-1	-0.817	-0.895	21.034	0.179	0.179	0.000	0.000	0.000	0.000
341	A	557	LEU	0	-0.033	-0.018	19.003	0.002	0.002	0.000	0.000	0.000	0.000
342	A	558	PRO	0	-0.016	0.025	22.626	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	559	PRO	0	0.011	-0.016	25.746	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	560	ALA	0	0.026	-0.006	28.550	0.003	0.003	0.000	0.000	0.000	0.000
345	A	561	PHE	0	-0.059	-0.013	24.730	0.008	0.008	0.000	0.000	0.000	0.000
346	A	562	LEU	0	0.043	0.026	24.830	0.007	0.007	0.000	0.000	0.000	0.000
347	A	563	SER	0	-0.022	-0.024	20.263	0.021	0.021	0.000	0.000	0.000	0.000
348	A	564	LEU	0	0.010	0.020	19.900	0.014	0.014	0.000	0.000	0.000	0.000
349	A	565	ALA	0	-0.006	-0.015	16.036	0.011	0.011	0.000	0.000	0.000	0.000
350	A	566	TRP	0	0.060	0.018	10.990	-0.221	-0.221	0.000	0.000	0.000	0.000
351	A	567	GLU	-1	-0.936	-0.976	8.508	2.326	2.326	0.000	0.000	0.000	0.000
352	A	568	LYS	1	0.897	0.942	11.682	-0.569	-0.569	0.000	0.000	0.000	0.000
353	A	569	ARG	1	0.875	0.941	11.174	-0.713	-0.713	0.000	0.000	0.000	0.000
354	A	570	PRO	0	-0.011	-0.003	13.329	0.036	0.036	0.000	0.000	0.000	0.000
355	A	571	LEU	0	-0.001	0.002	13.706	0.023	0.023	0.000	0.000	0.000	0.000
356	A	572	LEU	0	0.007	0.009	17.553	-0.037	-0.037	0.000	0.000	0.000	0.000
357	A	573	THR	0	-0.028	-0.035	21.267	0.020	0.020	0.000	0.000	0.000	0.000
358	A	574	VAL	0	0.015	0.016	23.523	-0.014	-0.014	0.000	0.000	0.000	0.000
359	A	575	SER	0	0.016	0.015	27.280	-0.007	-0.007	0.000	0.000	0.000	0.000
360	A	576	ALA	0	0.038	0.019	29.748	0.001	0.001	0.000	0.000	0.000	0.000
361	A	577	TRP	0	0.016	0.006	29.444	-0.011	-0.011	0.000	0.000	0.000	0.000
362	A	578	ARG	1	0.943	0.974	35.651	-0.067	-0.067	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:204:SER)