FMO DATABASE

FMODB ID: 2NNJR

Calculation Name: 4CBH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4CBH

Chain ID: A

ChEMBL ID:

UniProt ID: P19712

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	333
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5219520.524889
FMO2-HF: Nuclear repulsion	5084327.851539
FMO2-HF: Total energy	-135192.67335
FMO2-MP2: Total energy	-135580.599045

3D Structure Molmil

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:202:SER)

Summations of interaction energy for fragment #1(A:202: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.
-37.775	-42.834	30.526	-14.622	-10.844	-0.075

Interaction energy analysis for fragmet #1(A:202:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : -0.010

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	204	THR	0	0.026	0.027	2.245	-8.456	-3.696	1.993	-3.138	-3.614	0.025
4	A	205	ASP	-1	-0.799	-0.880	1.660	-35.704	-46.043	28.534	-11.314	-6.881	-0.100
5	A	206	LEU	0	-0.005	-0.004	3.750	2.339	2.815	0.000	-0.169	-0.307	0.000
6	A	207	THR	0	-0.021	-0.023	5.418	1.168	1.168	0.000	0.000	0.000	0.000
7	A	208	GLU	-1	-0.787	-0.877	7.413	-0.930	-0.930	0.000	0.000	0.000	0.000
8	A	209	MET	0	-0.034	0.003	6.216	0.551	0.551	0.000	0.000	0.000	0.000
9	A	210	VAL	0	0.015	-0.003	9.246	0.390	0.390	0.000	0.000	0.000	0.000
10	A	211	LYS	1	0.870	0.944	11.346	0.755	0.755	0.000	0.000	0.000	0.000
11	A	212	LYS	1	0.841	0.903	11.618	1.306	1.306	0.000	0.000	0.000	0.000
12	A	213	ILE	0	-0.007	0.012	12.861	0.102	0.102	0.000	0.000	0.000	0.000
13	A	214	THR	0	-0.054	-0.066	15.113	0.130	0.130	0.000	0.000	0.000	0.000
14	A	215	THR	0	-0.061	-0.044	16.891	0.068	0.068	0.000	0.000	0.000	0.000
15	A	216	MET	0	-0.077	0.006	17.991	0.008	0.008	0.000	0.000	0.000	0.000
16	A	217	ASN	0	-0.025	-0.018	20.504	0.053	0.053	0.000	0.000	0.000	0.000
17	A	218	ARG	1	0.763	0.854	23.796	0.200	0.200	0.000	0.000	0.000	0.000
18	A	219	GLY	0	0.041	0.026	26.065	0.012	0.012	0.000	0.000	0.000	0.000
19	A	220	GLU	-1	-0.796	-0.850	21.590	-0.436	-0.436	0.000	0.000	0.000	0.000
20	A	221	PHE	0	0.056	0.018	19.700	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	222	ARG	1	0.790	0.870	15.301	0.545	0.545	0.000	0.000	0.000	0.000
22	A	223	GLN	0	0.094	0.051	13.989	0.077	0.077	0.000	0.000	0.000	0.000
23	A	224	ILE	0	-0.017	-0.015	9.448	-0.112	-0.112	0.000	0.000	0.000	0.000
24	A	225	THR	0	0.047	0.018	10.839	0.113	0.113	0.000	0.000	0.000	0.000
25	A	226	LEU	0	-0.019	0.002	6.222	-0.196	-0.196	0.000	0.000	0.000	0.000
26	A	227	ALA	0	0.024	0.023	8.174	0.229	0.229	0.000	0.000	0.000	0.000
27	A	228	THR	0	-0.058	-0.021	5.775	0.915	0.915	0.000	0.000	0.000	0.000
28	A	229	GLY	0	-0.012	0.000	4.976	-0.348	-0.304	-0.001	-0.001	-0.042	0.000
29	A	230	ALA	0	-0.033	-0.038	7.432	-0.059	-0.059	0.000	0.000	0.000	0.000
30	A	231	GLY	0	0.107	0.031	6.748	0.094	0.094	0.000	0.000	0.000	0.000
31	A	232	LYS	1	0.779	0.898	9.049	0.202	0.202	0.000	0.000	0.000	0.000
32	A	233	THR	0	0.055	0.016	11.355	0.102	0.102	0.000	0.000	0.000	0.000
33	A	234	THR	0	-0.038	-0.037	12.061	-0.047	-0.047	0.000	0.000	0.000	0.000
34	A	235	GLU	-1	-0.727	-0.833	9.242	-0.154	-0.154	0.000	0.000	0.000	0.000
35	A	236	LEU	0	0.021	0.037	8.920	0.008	0.008	0.000	0.000	0.000	0.000
36	A	237	PRO	0	0.020	0.010	10.716	0.044	0.044	0.000	0.000	0.000	0.000
37	A	238	ARG	1	0.785	0.891	10.502	0.431	0.431	0.000	0.000	0.000	0.000
38	A	239	SER	0	-0.008	-0.033	10.751	0.059	0.059	0.000	0.000	0.000	0.000
39	A	240	VAL	0	0.022	0.018	12.961	0.037	0.037	0.000	0.000	0.000	0.000
40	A	241	ILE	0	-0.010	-0.006	15.070	0.053	0.053	0.000	0.000	0.000	0.000
41	A	242	GLU	-1	-0.862	-0.916	15.505	-0.124	-0.124	0.000	0.000	0.000	0.000
42	A	243	GLU	-1	-0.866	-0.903	15.260	-0.383	-0.383	0.000	0.000	0.000	0.000
43	A	244	ILE	0	-0.038	-0.011	17.381	0.032	0.032	0.000	0.000	0.000	0.000
44	A	245	GLY	0	0.003	0.011	20.433	0.037	0.037	0.000	0.000	0.000	0.000
45	A	246	ARG	1	0.815	0.846	18.924	0.107	0.107	0.000	0.000	0.000	0.000
46	A	247	HIS	0	-0.012	0.009	23.133	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	248	LYS	1	0.848	0.923	22.647	0.227	0.227	0.000	0.000	0.000	0.000
48	A	249	ARG	1	0.909	0.951	22.837	0.139	0.139	0.000	0.000	0.000	0.000
49	A	250	VAL	0	-0.067	-0.021	18.853	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	251	LEU	0	0.004	0.015	21.852	0.024	0.024	0.000	0.000	0.000	0.000
51	A	252	VAL	0	-0.029	-0.020	17.339	-0.042	-0.042	0.000	0.000	0.000	0.000
52	A	253	LEU	0	-0.025	-0.001	20.129	0.036	0.036	0.000	0.000	0.000	0.000
53	A	254	ILE	0	0.024	0.005	19.533	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	255	PRO	0	0.017	0.008	21.514	0.019	0.019	0.000	0.000	0.000	0.000
55	A	256	LEU	0	0.035	0.024	23.920	0.014	0.014	0.000	0.000	0.000	0.000
56	A	257	ARG	1	0.917	0.933	24.938	0.068	0.068	0.000	0.000	0.000	0.000
57	A	258	ALA	0	0.045	0.019	26.618	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	259	ALA	0	0.043	0.030	21.214	0.008	0.008	0.000	0.000	0.000	0.000
59	A	260	ALA	0	0.017	0.005	21.866	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	261	GLU	-1	-0.826	-0.917	23.131	-0.060	-0.060	0.000	0.000	0.000	0.000
61	A	262	SER	0	0.012	0.004	21.470	0.011	0.011	0.000	0.000	0.000	0.000
62	A	263	VAL	0	-0.030	-0.014	17.520	0.012	0.012	0.000	0.000	0.000	0.000
63	A	264	TYR	0	-0.001	0.000	20.056	0.004	0.004	0.000	0.000	0.000	0.000
64	A	265	GLN	0	-0.027	-0.013	22.581	0.014	0.014	0.000	0.000	0.000	0.000
65	A	266	TYR	0	0.053	0.031	14.072	0.005	0.005	0.000	0.000	0.000	0.000
66	A	267	MET	0	-0.047	-0.023	14.816	0.025	0.025	0.000	0.000	0.000	0.000
67	A	268	ARG	1	0.853	0.923	18.826	0.046	0.046	0.000	0.000	0.000	0.000
68	A	269	GLN	0	-0.027	-0.011	21.518	0.005	0.005	0.000	0.000	0.000	0.000
69	A	270	LYS	1	0.834	0.915	11.701	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	271	HIS	1	0.814	0.883	13.536	0.117	0.117	0.000	0.000	0.000	0.000
71	A	272	PRO	0	0.096	0.045	18.967	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	273	SER	0	-0.017	0.010	20.325	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	274	ILE	0	-0.030	-0.002	17.717	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	275	ALA	0	0.043	0.037	22.025	0.012	0.012	0.000	0.000	0.000	0.000
75	A	276	PHE	0	0.033	0.011	18.315	-0.024	-0.024	0.000	0.000	0.000	0.000
76	A	277	ASN	0	-0.064	-0.045	23.979	0.010	0.010	0.000	0.000	0.000	0.000
77	A	278	LEU	0	0.022	0.030	24.866	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	279	ARG	1	0.777	0.867	27.009	0.120	0.120	0.000	0.000	0.000	0.000
79	A	280	ILE	0	0.037	0.013	27.630	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	281	GLY	0	0.037	0.019	30.335	0.008	0.008	0.000	0.000	0.000	0.000
81	A	282	GLU	-1	-0.824	-0.914	34.166	-0.071	-0.071	0.000	0.000	0.000	0.000
82	A	283	MET	0	-0.018	0.012	35.424	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	284	LYS	1	0.853	0.937	33.607	0.096	0.096	0.000	0.000	0.000	0.000
84	A	285	GLU	-1	-0.788	-0.887	35.301	-0.095	-0.095	0.000	0.000	0.000	0.000
85	A	286	GLY	0	0.006	-0.004	37.037	0.002	0.002	0.000	0.000	0.000	0.000
86	A	287	ASP	-1	-0.822	-0.881	30.952	-0.113	-0.113	0.000	0.000	0.000	0.000
87	A	288	MET	0	0.021	0.012	31.498	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	289	ALA	0	-0.044	-0.012	29.249	0.001	0.001	0.000	0.000	0.000	0.000
89	A	290	THR	0	0.037	0.006	27.527	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	291	GLY	0	0.037	0.027	23.863	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	292	ILE	0	-0.010	0.001	17.565	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	293	THR	0	-0.015	-0.003	21.589	0.032	0.032	0.000	0.000	0.000	0.000
93	A	294	TYR	0	0.052	0.028	16.889	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	295	ALA	0	0.026	0.002	22.790	0.024	0.024	0.000	0.000	0.000	0.000
95	A	296	SER	0	-0.003	0.013	24.256	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	297	TYR	0	0.052	0.005	21.185	0.005	0.005	0.000	0.000	0.000	0.000
97	A	298	GLY	0	0.078	0.021	27.435	0.003	0.003	0.000	0.000	0.000	0.000
98	A	299	TYR	0	-0.091	-0.026	29.497	0.009	0.009	0.000	0.000	0.000	0.000
99	A	300	PHE	0	0.061	-0.001	27.110	0.004	0.004	0.000	0.000	0.000	0.000
100	A	301	CYS	0	-0.042	0.007	31.674	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	302	GLN	0	-0.064	-0.028	34.007	0.012	0.012	0.000	0.000	0.000	0.000
102	A	303	MET	0	-0.069	-0.024	32.321	0.002	0.002	0.000	0.000	0.000	0.000
103	A	304	SER	0	0.057	0.039	36.586	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	305	GLN	0	0.028	-0.019	34.162	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	306	PRO	0	-0.024	-0.013	36.300	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	307	LYS	1	0.835	0.890	37.101	0.086	0.086	0.000	0.000	0.000	0.000
107	A	308	LEU	0	0.008	0.004	30.804	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	309	ARG	1	0.894	0.938	32.198	0.142	0.142	0.000	0.000	0.000	0.000
109	A	310	ALA	0	-0.018	-0.015	32.554	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	311	ALA	0	-0.020	-0.011	31.703	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	312	MET	0	-0.039	-0.009	27.149	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	313	VAL	0	0.008	0.008	27.883	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	314	GLU	-1	-0.869	-0.929	29.046	-0.162	-0.162	0.000	0.000	0.000	0.000
114	A	315	TYR	0	-0.071	-0.025	24.390	0.005	0.005	0.000	0.000	0.000	0.000
115	A	316	SER	0	-0.031	-0.017	22.688	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	317	PHE	0	-0.001	-0.016	18.424	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	318	ILE	0	0.026	0.019	20.900	0.026	0.026	0.000	0.000	0.000	0.000
118	A	319	PHE	0	0.024	-0.009	13.828	-0.027	-0.027	0.000	0.000	0.000	0.000
119	A	320	LEU	0	0.032	0.018	18.286	0.044	0.044	0.000	0.000	0.000	0.000
120	A	321	ASP	-1	-0.756	-0.868	15.678	-0.414	-0.414	0.000	0.000	0.000	0.000
121	A	322	GLU	-1	-0.900	-0.980	17.034	-0.135	-0.135	0.000	0.000	0.000	0.000
122	A	323	TYR	0	0.020	0.006	16.301	0.054	0.054	0.000	0.000	0.000	0.000
123	A	324	HIS	0	0.034	0.020	17.354	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	325	CYS	0	-0.096	-0.035	21.205	0.023	0.023	0.000	0.000	0.000	0.000
125	A	326	ALA	0	0.055	0.040	23.674	0.018	0.018	0.000	0.000	0.000	0.000
126	A	327	THR	0	-0.009	-0.023	26.193	0.008	0.008	0.000	0.000	0.000	0.000
127	A	328	PRO	0	0.058	0.027	28.661	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	329	GLU	-1	-0.803	-0.883	29.469	-0.116	-0.116	0.000	0.000	0.000	0.000
129	A	330	GLN	0	-0.063	-0.029	22.153	0.007	0.007	0.000	0.000	0.000	0.000
130	A	331	LEU	0	0.021	0.012	27.253	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	332	ALA	0	0.015	0.015	29.019	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	333	ILE	0	-0.042	-0.025	27.345	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	334	MET	0	-0.028	-0.012	23.093	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	335	GLY	0	0.085	0.051	27.309	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	336	LYS	1	0.778	0.873	30.600	0.123	0.123	0.000	0.000	0.000	0.000
136	A	337	ILE	0	-0.002	-0.016	25.171	0.003	0.003	0.000	0.000	0.000	0.000
137	A	338	HIS	0	-0.029	-0.009	27.725	0.005	0.005	0.000	0.000	0.000	0.000
138	A	339	ARG	1	0.920	0.965	29.420	0.133	0.133	0.000	0.000	0.000	0.000
139	A	340	PHE	0	-0.042	-0.005	29.692	0.011	0.011	0.000	0.000	0.000	0.000
140	A	341	SER	0	0.036	0.005	27.024	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	342	GLU	-1	-0.795	-0.904	27.664	-0.201	-0.201	0.000	0.000	0.000	0.000
142	A	343	ASN	0	-0.061	-0.020	29.609	0.007	0.007	0.000	0.000	0.000	0.000
143	A	344	LEU	0	-0.004	0.010	25.298	0.001	0.001	0.000	0.000	0.000	0.000
144	A	345	ARG	1	0.858	0.929	20.803	0.327	0.327	0.000	0.000	0.000	0.000
145	A	346	VAL	0	-0.007	0.004	20.905	0.000	0.000	0.000	0.000	0.000	0.000
146	A	347	VAL	0	0.018	-0.001	14.352	-0.035	-0.035	0.000	0.000	0.000	0.000
147	A	348	ALA	0	0.026	0.036	17.358	0.023	0.023	0.000	0.000	0.000	0.000
148	A	349	MET	0	-0.053	-0.021	13.081	-0.133	-0.133	0.000	0.000	0.000	0.000
149	A	350	THR	0	0.034	0.020	13.387	0.115	0.115	0.000	0.000	0.000	0.000
150	A	351	ALA	0	-0.009	-0.003	11.919	-0.078	-0.078	0.000	0.000	0.000	0.000
151	A	471	LEU	0	-0.009	-0.006	32.812	0.000	0.000	0.000	0.000	0.000	0.000
152	A	472	LYS	1	0.786	0.879	28.599	0.070	0.070	0.000	0.000	0.000	0.000
153	A	473	CYS	0	-0.043	-0.031	34.360	0.000	0.000	0.000	0.000	0.000	0.000
154	A	474	GLU	-1	-0.795	-0.888	31.027	-0.069	-0.069	0.000	0.000	0.000	0.000
155	A	475	LYS	1	0.850	0.924	35.393	0.060	0.060	0.000	0.000	0.000	0.000
156	A	476	ARG	1	0.785	0.849	33.466	0.073	0.073	0.000	0.000	0.000	0.000
157	A	477	ILE	0	0.021	0.000	37.874	0.003	0.003	0.000	0.000	0.000	0.000
158	A	478	ARG	1	0.762	0.869	40.332	0.048	0.048	0.000	0.000	0.000	0.000
159	A	479	LEU	0	0.013	0.006	40.289	0.000	0.000	0.000	0.000	0.000	0.000
160	A	480	SER	0	-0.029	-0.018	44.344	0.001	0.001	0.000	0.000	0.000	0.000
161	A	481	PRO	0	-0.017	-0.031	47.961	0.000	0.000	0.000	0.000	0.000	0.000
162	A	482	LYS	1	0.766	0.885	50.556	0.044	0.044	0.000	0.000	0.000	0.000
163	A	483	MET	0	-0.004	0.031	51.768	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	484	PRO	0	0.044	0.030	49.613	0.002	0.002	0.000	0.000	0.000	0.000
165	A	485	PHE	0	-0.039	-0.013	47.797	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	486	ILE	0	-0.017	-0.002	43.198	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	487	VAL	0	0.022	0.016	44.867	0.003	0.003	0.000	0.000	0.000	0.000
168	A	488	THR	0	-0.023	-0.029	41.432	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	489	GLY	0	0.086	0.032	41.298	0.004	0.004	0.000	0.000	0.000	0.000
170	A	490	LEU	0	-0.039	-0.018	38.371	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	491	LYS	1	0.874	0.919	38.172	0.054	0.054	0.000	0.000	0.000	0.000
172	A	492	ARG	1	0.989	0.990	37.663	0.024	0.024	0.000	0.000	0.000	0.000
173	A	493	MET	0	-0.013	0.041	32.916	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	494	ALA	0	0.062	0.024	30.774	0.005	0.005	0.000	0.000	0.000	0.000
175	A	495	VAL	0	-0.008	-0.004	27.407	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	496	THR	0	0.053	0.031	23.591	0.003	0.003	0.000	0.000	0.000	0.000
177	A	526	LYS	1	0.821	0.907	25.483	0.125	0.125	0.000	0.000	0.000	0.000
178	A	527	ASP	-1	-0.837	-0.905	27.194	-0.110	-0.110	0.000	0.000	0.000	0.000
179	A	528	TYR	0	-0.007	-0.039	28.301	0.007	0.007	0.000	0.000	0.000	0.000
180	A	529	HIS	0	0.034	0.004	30.709	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	530	TYR	0	-0.031	-0.034	34.162	0.003	0.003	0.000	0.000	0.000	0.000
182	A	531	ASP	-1	-0.798	-0.907	30.986	-0.104	-0.104	0.000	0.000	0.000	0.000
183	A	532	LEU	0	-0.021	-0.014	32.080	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	533	LEU	0	-0.001	0.009	33.847	0.001	0.001	0.000	0.000	0.000	0.000
185	A	534	GLN	0	-0.012	-0.010	35.662	0.004	0.004	0.000	0.000	0.000	0.000
186	A	535	ALA	0	-0.021	-0.013	33.077	0.001	0.001	0.000	0.000	0.000	0.000
187	A	536	GLN	0	0.035	0.032	34.961	0.003	0.003	0.000	0.000	0.000	0.000
188	A	537	ARG	1	0.943	0.968	38.099	0.072	0.072	0.000	0.000	0.000	0.000
189	A	538	TYR	0	-0.078	-0.074	33.884	0.004	0.004	0.000	0.000	0.000	0.000
190	A	539	GLY	0	0.009	-0.006	37.085	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	540	ILE	0	0.013	0.021	38.836	0.001	0.001	0.000	0.000	0.000	0.000
192	A	541	GLU	-1	-0.835	-0.906	42.431	-0.068	-0.068	0.000	0.000	0.000	0.000
193	A	542	ASP	-1	-0.836	-0.901	38.833	-0.105	-0.105	0.000	0.000	0.000	0.000
194	A	543	GLY	0	0.016	0.016	41.845	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	544	ILE	0	-0.106	-0.057	36.516	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	545	ASN	0	0.047	0.017	39.043	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	546	ILE	0	0.015	0.020	33.725	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	547	THR	0	0.015	-0.010	34.421	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	548	LYS	1	0.888	0.963	34.802	0.115	0.115	0.000	0.000	0.000	0.000
200	A	549	SER	0	-0.047	-0.042	33.567	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	550	PHE	0	-0.008	-0.002	27.642	-0.013	-0.013	0.000	0.000	0.000	0.000
202	A	551	ARG	1	0.802	0.868	30.142	0.125	0.125	0.000	0.000	0.000	0.000
203	A	552	GLU	-1	-0.818	-0.917	31.279	-0.149	-0.149	0.000	0.000	0.000	0.000
204	A	553	MET	0	-0.050	-0.004	26.128	-0.020	-0.020	0.000	0.000	0.000	0.000
205	A	554	ASN	0	-0.021	-0.054	25.906	-0.042	-0.042	0.000	0.000	0.000	0.000
206	A	555	TYR	0	-0.039	-0.006	26.672	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	556	ASP	-1	-0.839	-0.903	26.756	-0.243	-0.243	0.000	0.000	0.000	0.000
208	A	557	TRP	0	-0.082	-0.071	22.563	-0.028	-0.028	0.000	0.000	0.000	0.000
209	A	558	SER	0	-0.052	-0.014	21.924	-0.031	-0.031	0.000	0.000	0.000	0.000
210	A	559	LEU	0	-0.054	-0.029	19.139	-0.030	-0.030	0.000	0.000	0.000	0.000
211	A	560	TYR	0	-0.066	-0.061	22.220	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	561	GLU	-1	-0.874	-0.917	24.891	-0.200	-0.200	0.000	0.000	0.000	0.000
213	A	562	GLU	-1	-0.832	-0.908	27.357	-0.163	-0.163	0.000	0.000	0.000	0.000
214	A	563	ASP	-1	-0.853	-0.907	31.002	-0.099	-0.099	0.000	0.000	0.000	0.000
215	A	564	SER	0	0.039	-0.004	34.406	0.002	0.002	0.000	0.000	0.000	0.000
216	A	565	LEU	0	-0.015	0.031	36.165	0.003	0.003	0.000	0.000	0.000	0.000
217	A	566	MET	0	0.016	0.011	36.471	0.004	0.004	0.000	0.000	0.000	0.000
218	A	567	ILE	0	0.000	-0.007	32.903	0.003	0.003	0.000	0.000	0.000	0.000
219	A	568	THR	0	-0.005	-0.019	36.847	0.001	0.001	0.000	0.000	0.000	0.000
220	A	569	GLN	0	-0.015	-0.022	40.019	0.002	0.002	0.000	0.000	0.000	0.000
221	A	570	LEU	0	0.023	0.010	36.507	0.003	0.003	0.000	0.000	0.000	0.000
222	A	571	GLU	-1	-0.827	-0.892	38.377	-0.118	-0.118	0.000	0.000	0.000	0.000
223	A	572	ILE	0	-0.027	-0.011	40.450	0.002	0.002	0.000	0.000	0.000	0.000
224	A	573	LEU	0	0.018	0.011	43.292	0.003	0.003	0.000	0.000	0.000	0.000
225	A	574	ASN	0	0.010	0.017	38.900	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	575	ASN	0	0.011	0.007	42.349	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	576	LEU	0	0.008	0.017	44.841	0.002	0.002	0.000	0.000	0.000	0.000
228	A	577	LEU	0	-0.018	-0.001	42.149	0.002	0.002	0.000	0.000	0.000	0.000
229	A	578	ILE	0	-0.067	-0.028	42.454	0.001	0.001	0.000	0.000	0.000	0.000
230	A	579	SER	0	-0.054	-0.025	46.321	0.001	0.001	0.000	0.000	0.000	0.000
231	A	580	GLU	-1	-0.959	-0.974	49.506	-0.053	-0.053	0.000	0.000	0.000	0.000
232	A	581	GLU	-1	-0.928	-0.952	49.721	-0.062	-0.062	0.000	0.000	0.000	0.000
233	A	582	LEU	0	0.039	0.024	47.361	0.003	0.003	0.000	0.000	0.000	0.000
234	A	583	PRO	0	0.062	0.023	50.152	0.001	0.001	0.000	0.000	0.000	0.000
235	A	584	MET	0	0.060	0.013	52.077	0.000	0.000	0.000	0.000	0.000	0.000
236	A	585	ALA	0	-0.026	0.007	52.760	0.000	0.000	0.000	0.000	0.000	0.000
237	A	586	VAL	0	0.069	0.034	49.807	0.001	0.001	0.000	0.000	0.000	0.000
238	A	587	LYS	1	0.799	0.886	47.391	0.063	0.063	0.000	0.000	0.000	0.000
239	A	588	ASN	0	-0.033	-0.029	48.191	0.000	0.000	0.000	0.000	0.000	0.000
240	A	589	ILE	0	0.025	0.021	49.711	0.000	0.000	0.000	0.000	0.000	0.000
241	A	590	MET	0	-0.003	0.025	44.501	0.000	0.000	0.000	0.000	0.000	0.000
242	A	591	ALA	0	-0.067	-0.014	44.948	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	592	ARG	1	0.832	0.908	45.767	0.045	0.045	0.000	0.000	0.000	0.000
244	A	593	THR	0	-0.035	-0.021	46.662	0.001	0.001	0.000	0.000	0.000	0.000
245	A	594	ASP	-1	-0.795	-0.865	44.582	-0.039	-0.039	0.000	0.000	0.000	0.000
246	A	595	HIS	0	0.027	0.014	44.823	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	596	PRO	0	-0.007	-0.001	41.935	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	597	GLU	-1	-0.722	-0.785	40.722	-0.065	-0.065	0.000	0.000	0.000	0.000
249	A	598	PRO	0	0.037	0.007	41.820	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	599	ILE	0	-0.017	-0.004	40.421	0.001	0.001	0.000	0.000	0.000	0.000
251	A	600	GLN	0	-0.028	-0.013	43.848	0.000	0.000	0.000	0.000	0.000	0.000
252	A	601	LEU	0	-0.010	-0.010	46.554	0.001	0.001	0.000	0.000	0.000	0.000
253	A	602	ALA	0	0.027	0.006	45.740	0.001	0.001	0.000	0.000	0.000	0.000
254	A	603	TYR	0	-0.020	-0.032	42.157	0.001	0.001	0.000	0.000	0.000	0.000
255	A	604	ASN	0	0.045	0.018	48.145	0.000	0.000	0.000	0.000	0.000	0.000
256	A	605	SER	0	-0.041	-0.023	50.705	0.002	0.002	0.000	0.000	0.000	0.000
257	A	606	TYR	0	-0.031	-0.017	48.546	0.002	0.002	0.000	0.000	0.000	0.000
258	A	607	GLU	-1	-0.780	-0.889	53.705	-0.045	-0.045	0.000	0.000	0.000	0.000
259	A	608	THR	0	-0.051	-0.044	55.390	0.003	0.003	0.000	0.000	0.000	0.000
260	A	609	GLN	0	-0.006	-0.002	55.170	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	610	VAL	0	-0.034	-0.013	56.603	0.000	0.000	0.000	0.000	0.000	0.000
262	A	611	PRO	0	0.001	0.001	52.913	0.000	0.000	0.000	0.000	0.000	0.000
263	A	612	VAL	0	0.004	0.003	54.430	0.002	0.002	0.000	0.000	0.000	0.000
264	A	613	LEU	0	-0.033	-0.019	53.684	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	614	PHE	0	0.044	0.013	53.416	0.002	0.002	0.000	0.000	0.000	0.000
266	A	615	PRO	0	-0.035	-0.002	54.841	0.000	0.000	0.000	0.000	0.000	0.000
267	A	616	LYS	1	0.874	0.908	48.651	0.028	0.028	0.000	0.000	0.000	0.000
268	A	617	ILE	0	0.047	0.045	51.751	0.002	0.002	0.000	0.000	0.000	0.000
269	A	618	ARG	1	0.901	0.947	51.653	0.015	0.015	0.000	0.000	0.000	0.000
270	A	619	ASN	0	-0.108	-0.070	51.789	0.000	0.000	0.000	0.000	0.000	0.000
271	A	620	GLY	0	0.024	0.018	51.607	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	621	GLU	-1	-0.883	-0.922	54.061	-0.017	-0.017	0.000	0.000	0.000	0.000
273	A	622	VAL	0	0.069	0.029	55.925	0.000	0.000	0.000	0.000	0.000	0.000
274	A	623	THR	0	-0.082	-0.056	56.098	0.002	0.002	0.000	0.000	0.000	0.000
275	A	624	ASP	-1	-0.828	-0.897	58.468	-0.021	-0.021	0.000	0.000	0.000	0.000
276	A	625	THR	0	-0.089	-0.053	54.577	0.001	0.001	0.000	0.000	0.000	0.000
277	A	626	TYR	0	-0.003	-0.033	54.696	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	627	ASP	-1	-0.791	-0.858	48.850	-0.030	-0.030	0.000	0.000	0.000	0.000
279	A	628	ASN	0	-0.054	-0.024	51.932	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	629	TYR	0	-0.040	-0.033	46.579	0.000	0.000	0.000	0.000	0.000	0.000
281	A	630	THR	0	-0.031	-0.052	49.181	0.000	0.000	0.000	0.000	0.000	0.000
282	A	631	PHE	0	-0.021	-0.037	50.306	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	632	LEU	0	0.002	0.003	50.030	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	633	ASN	0	-0.083	-0.045	53.682	0.001	0.001	0.000	0.000	0.000	0.000
285	A	634	ALA	0	0.014	0.033	55.334	0.000	0.000	0.000	0.000	0.000	0.000
286	A	635	ARG	1	0.776	0.881	57.445	0.033	0.033	0.000	0.000	0.000	0.000
287	A	636	LYS	1	0.945	0.968	58.582	0.022	0.022	0.000	0.000	0.000	0.000
288	A	637	LEU	0	0.000	0.013	57.581	0.000	0.000	0.000	0.000	0.000	0.000
289	A	638	GLY	0	-0.015	-0.007	59.979	0.000	0.000	0.000	0.000	0.000	0.000
290	A	639	ASP	-1	-0.853	-0.934	62.337	-0.024	-0.024	0.000	0.000	0.000	0.000
291	A	640	ASP	-1	-0.916	-0.929	63.381	-0.031	-0.031	0.000	0.000	0.000	0.000
292	A	641	VAL	0	0.041	0.024	57.361	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	642	PRO	0	0.009	0.014	55.963	0.000	0.000	0.000	0.000	0.000	0.000
294	A	643	PRO	0	0.023	0.002	56.929	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	644	TYR	0	-0.049	-0.036	51.591	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	645	VAL	0	0.053	0.021	48.667	0.000	0.000	0.000	0.000	0.000	0.000
297	A	646	TYR	0	-0.033	-0.059	42.281	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	647	ALA	0	0.033	0.022	47.738	0.002	0.002	0.000	0.000	0.000	0.000
299	A	648	THR	0	-0.024	-0.014	45.080	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	649	GLU	-1	-0.813	-0.894	44.244	-0.048	-0.048	0.000	0.000	0.000	0.000
301	A	650	ASP	-1	-0.924	-0.961	47.277	-0.034	-0.034	0.000	0.000	0.000	0.000
302	A	651	GLU	-1	-0.811	-0.909	49.867	-0.042	-0.042	0.000	0.000	0.000	0.000
303	A	652	ASP	-1	-0.778	-0.863	50.294	-0.041	-0.041	0.000	0.000	0.000	0.000
304	A	653	LEU	0	-0.007	0.001	50.810	0.001	0.001	0.000	0.000	0.000	0.000
305	A	654	ALA	0	0.002	0.003	53.058	0.002	0.002	0.000	0.000	0.000	0.000
306	A	655	VAL	0	-0.013	-0.012	55.319	0.001	0.001	0.000	0.000	0.000	0.000
307	A	656	GLU	-1	-0.947	-0.974	55.345	-0.028	-0.028	0.000	0.000	0.000	0.000
308	A	657	LEU	0	-0.001	-0.004	55.239	0.002	0.002	0.000	0.000	0.000	0.000
309	A	658	LEU	0	-0.090	-0.045	58.675	0.002	0.002	0.000	0.000	0.000	0.000
310	A	659	GLY	0	-0.045	-0.004	60.704	0.001	0.001	0.000	0.000	0.000	0.000
311	A	660	LEU	0	-0.081	-0.035	60.100	0.000	0.000	0.000	0.000	0.000	0.000
312	A	661	ASP	-1	-0.882	-0.946	59.372	-0.033	-0.033	0.000	0.000	0.000	0.000
313	A	662	TRP	0	-0.055	-0.058	52.571	0.000	0.000	0.000	0.000	0.000	0.000
314	A	663	PRO	0	0.012	0.014	57.632	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	664	ASP	-1	-0.873	-0.923	57.295	-0.044	-0.044	0.000	0.000	0.000	0.000
316	A	665	PRO	0	-0.093	-0.064	54.885	0.001	0.001	0.000	0.000	0.000	0.000
317	A	666	GLY	0	0.051	0.034	57.344	0.001	0.001	0.000	0.000	0.000	0.000
318	A	667	ASN	0	-0.063	-0.045	56.073	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	668	GLN	0	0.038	-0.002	55.236	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	669	GLY	0	0.034	0.030	54.053	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	670	THR	0	-0.020	-0.001	52.654	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	671	VAL	0	0.035	0.009	53.480	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	672	GLU	-1	-0.836	-0.903	51.689	-0.065	-0.065	0.000	0.000	0.000	0.000
324	A	673	ALA	0	0.009	0.006	49.124	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	674	GLY	0	0.069	0.037	49.857	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	675	ARG	1	0.788	0.873	51.837	0.062	0.062	0.000	0.000	0.000	0.000
327	A	676	ALA	0	-0.019	-0.002	48.607	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	677	LEU	0	0.009	0.008	45.281	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	678	LYS	1	0.941	0.965	48.208	0.052	0.052	0.000	0.000	0.000	0.000
330	A	679	GLN	0	-0.048	-0.018	49.393	0.001	0.001	0.000	0.000	0.000	0.000
331	A	680	VAL	0	-0.021	-0.011	43.629	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	681	VAL	0	-0.029	-0.007	45.442	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	682	GLY	0	-0.085	-0.030	46.933	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:202:SER)