FMO DATABASE

FMODB ID: 49Y6N

Calculation Name: 4ZEM-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZEM

Chain ID: B

ChEMBL ID:

UniProt ID: G0SEE6

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptHSide
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	298
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4108086.041104
FMO2-HF: Nuclear repulsion	3994354.856254
FMO2-HF: Total energy	-113731.184851
FMO2-MP2: Total energy	-114067.213759

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(B:10:PRO)

Summations of interaction energy for fragment #1(B:10:PRO)

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.
-5.135	1.683	0.59	-2.882	-4.522	-0.002

Interaction energy analysis for fragmet #1(B:10:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : 0.004

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	B	12	LEU	0	0.171	0.097	3.586	-2.135	0.853	-0.007	-1.630	-1.350	0.004
4	B	13	ALA	0	0.036	0.031	6.050	0.249	0.249	0.000	0.000	0.000	0.000
5	B	14	THR	0	-0.042	-0.043	2.941	-0.726	0.454	0.499	-0.642	-1.036	-0.005
6	B	15	TRP	0	-0.073	-0.025	3.256	-0.477	0.152	0.016	-0.147	-0.498	0.000
7	B	16	THR	0	0.025	-0.015	4.385	0.022	0.117	0.000	-0.018	-0.076	0.000
8	B	17	LYS	1	0.904	0.950	7.728	0.163	0.163	0.000	0.000	0.000	0.000
9	B	18	SER	0	-0.032	-0.013	5.844	0.047	0.047	0.000	0.000	0.000	0.000
10	B	19	LEU	0	0.004	0.012	7.827	0.008	0.008	0.000	0.000	0.000	0.000
11	B	20	ARG	1	0.955	0.979	9.548	0.172	0.172	0.000	0.000	0.000	0.000
12	B	21	ASP	-1	-0.870	-0.928	11.821	-0.122	-0.122	0.000	0.000	0.000	0.000
13	B	22	GLN	0	-0.011	0.037	4.273	0.033	0.089	-0.001	-0.003	-0.052	0.000
14	B	23	SER	0	0.008	0.007	9.806	0.013	0.013	0.000	0.000	0.000	0.000
15	B	24	LEU	0	0.084	0.037	9.944	-0.082	-0.082	0.000	0.000	0.000	0.000
16	B	25	GLU	-1	-0.764	-0.857	11.185	-0.367	-0.367	0.000	0.000	0.000	0.000
17	B	26	ALA	0	0.035	0.023	6.996	-0.048	-0.048	0.000	0.000	0.000	0.000
18	B	27	SER	0	0.010	0.005	6.653	-0.218	-0.218	0.000	0.000	0.000	0.000
19	B	28	ILE	0	0.014	0.009	7.513	-0.165	-0.165	0.000	0.000	0.000	0.000
20	B	29	GLU	-1	-0.928	-0.960	8.027	-0.421	-0.421	0.000	0.000	0.000	0.000
21	B	30	SER	0	-0.067	-0.058	3.202	-0.784	-0.328	0.029	-0.091	-0.393	0.000
22	B	31	LEU	0	-0.006	-0.003	4.379	-0.394	-0.317	-0.001	-0.019	-0.057	0.000
23	B	32	ILE	0	0.025	0.010	6.695	0.052	0.052	0.000	0.000	0.000	0.000
24	B	33	PHE	0	-0.033	-0.010	3.256	-0.322	0.288	0.025	-0.109	-0.526	0.000
25	B	34	LEU	0	0.000	-0.004	3.028	-0.638	0.089	0.030	-0.223	-0.534	-0.001
26	B	35	LEU	0	0.013	0.012	6.293	0.230	0.230	0.000	0.000	0.000	0.000
27	B	36	LYS	1	0.931	0.967	9.526	0.402	0.402	0.000	0.000	0.000	0.000
28	B	37	ARG	1	0.846	0.926	6.035	0.255	0.255	0.000	0.000	0.000	0.000
29	B	38	ARG	1	0.901	0.943	8.607	0.375	0.375	0.000	0.000	0.000	0.000
30	B	39	GLN	0	-0.064	-0.022	4.867	0.400	0.400	0.000	0.000	0.000	0.000
31	B	40	VAL	0	-0.021	0.001	8.234	0.034	0.034	0.000	0.000	0.000	0.000
32	B	41	THR	0	-0.002	-0.018	10.607	0.066	0.066	0.000	0.000	0.000	0.000
33	B	42	GLY	0	0.008	0.000	14.217	0.009	0.009	0.000	0.000	0.000	0.000
34	B	43	ASP	-1	-0.807	-0.899	17.225	-0.232	-0.232	0.000	0.000	0.000	0.000
35	B	44	GLU	-1	-0.944	-0.973	12.981	-0.470	-0.470	0.000	0.000	0.000	0.000
36	B	45	CYS	0	-0.064	-0.019	13.160	-0.089	-0.089	0.000	0.000	0.000	0.000
37	B	46	ALA	0	0.026	0.022	14.271	-0.015	-0.015	0.000	0.000	0.000	0.000
38	B	47	GLY	0	0.068	0.032	15.131	0.009	0.009	0.000	0.000	0.000	0.000
39	B	48	ALA	0	0.003	-0.001	10.358	-0.005	-0.005	0.000	0.000	0.000	0.000
40	B	49	ILE	0	-0.007	-0.012	12.163	-0.017	-0.017	0.000	0.000	0.000	0.000
41	B	50	ALA	0	0.069	0.040	14.592	0.017	0.017	0.000	0.000	0.000	0.000
42	B	51	GLN	0	0.009	-0.005	12.037	-0.032	-0.032	0.000	0.000	0.000	0.000
43	B	52	LEU	0	-0.041	-0.022	10.348	0.003	0.003	0.000	0.000	0.000	0.000
44	B	53	LEU	0	0.028	0.006	13.125	0.028	0.028	0.000	0.000	0.000	0.000
45	B	54	ARG	1	0.835	0.917	16.587	0.220	0.220	0.000	0.000	0.000	0.000
46	B	55	GLN	0	0.003	0.002	12.328	0.038	0.038	0.000	0.000	0.000	0.000
47	B	56	VAL	0	-0.030	-0.020	15.243	0.023	0.023	0.000	0.000	0.000	0.000
48	B	57	VAL	0	0.019	0.032	17.143	0.024	0.024	0.000	0.000	0.000	0.000
49	B	58	ALA	0	0.018	0.008	18.035	0.020	0.020	0.000	0.000	0.000	0.000
50	B	59	LYS	1	0.781	0.873	12.592	0.299	0.299	0.000	0.000	0.000	0.000
51	B	60	SER	0	-0.091	-0.035	18.292	0.015	0.015	0.000	0.000	0.000	0.000
52	B	61	LYN	0	0.026	0.009	19.675	0.008	0.008	0.000	0.000	0.000	0.000
53	B	62	TRP	0	-0.051	-0.002	23.140	0.008	0.008	0.000	0.000	0.000	0.000
54	B	63	HIS	0	0.017	-0.012	26.390	0.002	0.002	0.000	0.000	0.000	0.000
55	B	64	ASP	-1	-0.843	-0.909	29.833	-0.081	-0.081	0.000	0.000	0.000	0.000
56	B	65	VAL	0	0.104	0.027	29.461	-0.007	-0.007	0.000	0.000	0.000	0.000
57	B	66	ASP	-1	-0.864	-0.914	29.165	-0.093	-0.093	0.000	0.000	0.000	0.000
58	B	67	GLN	0	-0.023	-0.031	27.181	-0.012	-0.012	0.000	0.000	0.000	0.000
59	B	68	LEU	0	-0.008	-0.002	23.843	-0.012	-0.012	0.000	0.000	0.000	0.000
60	B	69	LEU	0	0.028	0.016	24.418	-0.016	-0.016	0.000	0.000	0.000	0.000
61	B	70	TYR	0	-0.029	-0.006	24.544	-0.012	-0.012	0.000	0.000	0.000	0.000
62	B	71	ARG	1	0.867	0.928	20.434	0.121	0.121	0.000	0.000	0.000	0.000
63	B	72	VAL	0	0.051	0.034	20.203	-0.024	-0.024	0.000	0.000	0.000	0.000
64	B	73	GLN	0	0.055	0.041	20.195	-0.019	-0.019	0.000	0.000	0.000	0.000
65	B	74	THR	0	-0.076	-0.048	19.358	-0.007	-0.007	0.000	0.000	0.000	0.000
66	B	75	ALA	0	-0.039	-0.028	15.976	-0.014	-0.014	0.000	0.000	0.000	0.000
67	B	76	GLY	0	0.058	0.015	16.070	-0.035	-0.035	0.000	0.000	0.000	0.000
68	B	77	ALA	0	-0.015	-0.009	17.859	-0.010	-0.010	0.000	0.000	0.000	0.000
69	B	78	ARG	1	0.767	0.850	13.911	0.295	0.295	0.000	0.000	0.000	0.000
70	B	79	LEU	0	0.018	0.007	11.307	-0.025	-0.025	0.000	0.000	0.000	0.000
71	B	80	ALA	0	0.042	0.022	14.322	-0.014	-0.014	0.000	0.000	0.000	0.000
72	B	81	ARG	1	0.929	0.956	17.393	0.191	0.191	0.000	0.000	0.000	0.000
73	B	82	ALA	0	-0.091	-0.036	12.021	0.015	0.015	0.000	0.000	0.000	0.000
74	B	83	ALA	0	-0.011	-0.010	13.648	-0.009	-0.009	0.000	0.000	0.000	0.000
75	B	84	PRO	0	0.025	0.026	15.447	0.008	0.008	0.000	0.000	0.000	0.000
76	B	85	HIS	0	0.015	0.005	14.643	0.046	0.046	0.000	0.000	0.000	0.000
77	B	86	GLU	-1	-0.845	-0.925	15.443	-0.293	-0.293	0.000	0.000	0.000	0.000
78	B	87	PRO	0	0.035	0.022	18.644	-0.013	-0.013	0.000	0.000	0.000	0.000
79	B	88	VAL	0	0.023	0.008	18.174	0.006	0.006	0.000	0.000	0.000	0.000
80	B	89	ILE	0	-0.003	-0.007	14.739	-0.006	-0.006	0.000	0.000	0.000	0.000
81	B	90	GLY	0	0.015	0.003	18.353	0.004	0.004	0.000	0.000	0.000	0.000
82	B	91	ASN	0	0.053	0.005	21.512	0.012	0.012	0.000	0.000	0.000	0.000
83	B	92	ILE	0	-0.008	0.000	18.464	0.010	0.010	0.000	0.000	0.000	0.000
84	B	93	VAL	0	0.004	0.002	18.944	0.006	0.006	0.000	0.000	0.000	0.000
85	B	94	ARG	1	0.904	0.956	21.356	0.152	0.152	0.000	0.000	0.000	0.000
86	B	95	ARG	1	0.854	0.913	23.865	0.153	0.153	0.000	0.000	0.000	0.000
87	B	96	VAL	0	-0.013	-0.004	20.656	0.007	0.007	0.000	0.000	0.000	0.000
88	B	97	LEU	0	-0.070	-0.038	24.016	0.008	0.008	0.000	0.000	0.000	0.000
89	B	98	GLY	0	0.052	0.003	26.183	0.010	0.010	0.000	0.000	0.000	0.000
90	B	99	LEU	0	0.000	0.012	24.756	0.006	0.006	0.000	0.000	0.000	0.000
91	B	100	ILE	0	-0.053	-0.036	24.271	0.006	0.006	0.000	0.000	0.000	0.000
92	B	101	ARG	1	0.778	0.859	28.584	0.110	0.110	0.000	0.000	0.000	0.000
93	B	102	ASP	-1	-0.823	-0.894	31.726	-0.084	-0.084	0.000	0.000	0.000	0.000
94	B	103	GLU	-1	-0.906	-0.952	30.546	-0.084	-0.084	0.000	0.000	0.000	0.000
95	B	104	ALA	0	-0.087	-0.025	32.706	0.004	0.004	0.000	0.000	0.000	0.000
96	B	105	SER	0	-0.092	-0.033	34.129	0.007	0.007	0.000	0.000	0.000	0.000
97	B	181	SER	0	0.013	-0.004	34.297	0.001	0.001	0.000	0.000	0.000	0.000
98	B	182	VAL	0	0.050	0.024	28.270	-0.003	-0.003	0.000	0.000	0.000	0.000
99	B	183	HIS	0	-0.011	-0.020	28.585	-0.010	-0.010	0.000	0.000	0.000	0.000
100	B	184	ALA	0	-0.002	-0.004	29.031	-0.004	-0.004	0.000	0.000	0.000	0.000
101	B	185	LEU	0	0.081	0.056	29.112	-0.003	-0.003	0.000	0.000	0.000	0.000
102	B	186	ARG	1	0.864	0.912	22.376	0.119	0.119	0.000	0.000	0.000	0.000
103	B	187	SER	0	-0.046	-0.029	25.231	-0.011	-0.011	0.000	0.000	0.000	0.000
104	B	188	GLU	-1	-0.810	-0.894	26.168	-0.096	-0.096	0.000	0.000	0.000	0.000
105	B	189	VAL	0	0.001	0.010	23.669	-0.007	-0.007	0.000	0.000	0.000	0.000
106	B	190	MET	0	-0.119	-0.071	19.840	-0.012	-0.012	0.000	0.000	0.000	0.000
107	B	191	ASP	-1	-0.838	-0.918	22.457	-0.126	-0.126	0.000	0.000	0.000	0.000
108	B	192	GLY	0	0.058	0.027	24.719	-0.004	-0.004	0.000	0.000	0.000	0.000
109	B	193	ILE	0	-0.084	-0.060	19.008	-0.010	-0.010	0.000	0.000	0.000	0.000
110	B	194	GLU	-1	-0.844	-0.908	19.833	-0.184	-0.184	0.000	0.000	0.000	0.000
111	B	195	GLU	-1	-0.908	-0.939	21.691	-0.115	-0.115	0.000	0.000	0.000	0.000
112	B	196	ILE	0	-0.015	-0.004	21.210	-0.004	-0.004	0.000	0.000	0.000	0.000
113	B	197	LEU	0	-0.066	-0.037	16.164	-0.016	-0.016	0.000	0.000	0.000	0.000
114	B	198	ASP	-1	-0.845	-0.930	20.043	-0.154	-0.154	0.000	0.000	0.000	0.000
115	B	199	GLU	-1	-0.855	-0.885	22.645	-0.139	-0.139	0.000	0.000	0.000	0.000
116	B	200	ILE	0	-0.070	-0.045	18.596	0.002	0.002	0.000	0.000	0.000	0.000
117	B	201	ASN	0	-0.068	-0.034	18.164	-0.015	-0.015	0.000	0.000	0.000	0.000
118	B	202	GLN	0	-0.053	-0.023	21.227	0.016	0.016	0.000	0.000	0.000	0.000
119	B	203	ALA	0	0.030	0.028	24.335	0.013	0.013	0.000	0.000	0.000	0.000
120	B	204	ASP	-1	-0.803	-0.904	24.443	-0.135	-0.135	0.000	0.000	0.000	0.000
121	B	205	ASP	-1	-0.915	-0.971	26.541	-0.095	-0.095	0.000	0.000	0.000	0.000
122	B	206	GLN	0	-0.012	-0.001	28.432	0.008	0.008	0.000	0.000	0.000	0.000
123	B	207	ILE	0	0.030	0.033	28.060	0.008	0.008	0.000	0.000	0.000	0.000
124	B	208	ALA	0	-0.036	-0.022	30.808	0.008	0.008	0.000	0.000	0.000	0.000
125	B	209	SER	0	-0.111	-0.056	32.556	0.008	0.008	0.000	0.000	0.000	0.000
126	B	210	PHE	0	0.066	0.041	34.511	0.007	0.007	0.000	0.000	0.000	0.000
127	B	211	ALA	0	-0.020	-0.018	35.328	0.003	0.003	0.000	0.000	0.000	0.000
128	B	212	GLU	-1	-0.844	-0.912	37.296	-0.049	-0.049	0.000	0.000	0.000	0.000
129	B	213	ILE	0	0.021	0.018	40.260	0.003	0.003	0.000	0.000	0.000	0.000
130	B	214	GLN	0	0.033	0.024	38.179	0.002	0.002	0.000	0.000	0.000	0.000
131	B	215	ILE	0	-0.046	-0.009	38.701	0.002	0.002	0.000	0.000	0.000	0.000
132	B	216	HIS	0	0.005	-0.014	41.802	0.002	0.002	0.000	0.000	0.000	0.000
133	B	217	PRO	0	0.003	-0.022	45.184	0.000	0.000	0.000	0.000	0.000	0.000
134	B	218	GLY	0	-0.038	-0.019	46.725	0.001	0.001	0.000	0.000	0.000	0.000
135	B	219	ASP	-1	-0.757	-0.842	43.547	-0.042	-0.042	0.000	0.000	0.000	0.000
136	B	220	TYR	0	-0.051	-0.033	43.858	0.001	0.001	0.000	0.000	0.000	0.000
137	B	221	VAL	0	0.046	0.027	38.165	0.000	0.000	0.000	0.000	0.000	0.000
138	B	222	LEU	0	0.008	0.013	38.044	0.001	0.001	0.000	0.000	0.000	0.000
139	B	223	ALA	0	0.006	0.004	33.638	-0.003	-0.003	0.000	0.000	0.000	0.000
140	B	224	TYR	0	-0.025	-0.025	31.168	0.005	0.005	0.000	0.000	0.000	0.000
141	B	225	GLN	0	-0.005	-0.012	28.017	0.001	0.001	0.000	0.000	0.000	0.000
142	B	226	PRO	0	-0.002	0.005	28.519	-0.007	-0.007	0.000	0.000	0.000	0.000
143	B	227	SER	0	0.076	0.041	24.482	0.000	0.000	0.000	0.000	0.000	0.000
144	B	228	LYS	1	0.858	0.886	21.553	0.127	0.127	0.000	0.000	0.000	0.000
145	B	229	THR	0	0.028	0.008	24.821	0.006	0.006	0.000	0.000	0.000	0.000
146	B	230	VAL	0	0.001	0.005	26.699	0.009	0.009	0.000	0.000	0.000	0.000
147	B	231	GLU	-1	-0.861	-0.912	25.947	-0.094	-0.094	0.000	0.000	0.000	0.000
148	B	232	ARG	1	0.891	0.947	23.209	0.135	0.135	0.000	0.000	0.000	0.000
149	B	233	PHE	0	0.058	0.032	29.107	0.006	0.006	0.000	0.000	0.000	0.000
150	B	234	LEU	0	0.000	-0.005	32.111	0.006	0.006	0.000	0.000	0.000	0.000
151	B	235	VAL	0	-0.038	-0.032	30.949	0.006	0.006	0.000	0.000	0.000	0.000
152	B	236	LYS	1	0.974	1.000	32.818	0.071	0.071	0.000	0.000	0.000	0.000
153	B	237	ALA	0	0.037	0.031	34.571	0.004	0.004	0.000	0.000	0.000	0.000
154	B	238	ALA	0	-0.023	-0.023	36.840	0.004	0.004	0.000	0.000	0.000	0.000
155	B	239	SER	0	-0.099	-0.047	36.776	0.003	0.003	0.000	0.000	0.000	0.000
156	B	240	LYS	1	0.815	0.894	38.772	0.053	0.053	0.000	0.000	0.000	0.000
157	B	241	ARG	1	0.813	0.915	41.251	0.046	0.046	0.000	0.000	0.000	0.000
158	B	242	ARG	1	0.898	0.934	42.116	0.030	0.030	0.000	0.000	0.000	0.000
159	B	243	PHE	0	0.004	-0.010	37.893	0.001	0.001	0.000	0.000	0.000	0.000
160	B	244	THR	0	-0.009	-0.007	42.352	0.002	0.002	0.000	0.000	0.000	0.000
161	B	245	VAL	0	0.002	0.007	35.839	-0.002	-0.002	0.000	0.000	0.000	0.000
162	B	246	ILE	0	-0.016	-0.016	39.123	0.003	0.003	0.000	0.000	0.000	0.000
163	B	247	LEU	0	-0.022	-0.002	32.955	-0.003	-0.003	0.000	0.000	0.000	0.000
164	B	248	ALA	0	0.045	0.026	34.911	0.004	0.004	0.000	0.000	0.000	0.000
165	B	249	SER	0	-0.028	-0.037	31.874	-0.007	-0.007	0.000	0.000	0.000	0.000
166	B	250	LEU	0	0.069	0.055	29.855	0.005	0.005	0.000	0.000	0.000	0.000
167	B	251	ASN	0	-0.032	-0.014	29.810	0.005	0.005	0.000	0.000	0.000	0.000
168	B	260	GLN	0	0.029	0.002	32.644	-0.003	-0.003	0.000	0.000	0.000	0.000
169	B	261	PRO	0	0.060	0.034	30.496	-0.001	-0.001	0.000	0.000	0.000	0.000
170	B	262	TYR	0	0.089	0.034	28.111	0.000	0.000	0.000	0.000	0.000	0.000
171	B	263	ALA	0	0.034	0.022	30.474	0.001	0.001	0.000	0.000	0.000	0.000
172	B	264	ALA	0	-0.005	-0.006	27.901	0.002	0.002	0.000	0.000	0.000	0.000
173	B	265	LEU	0	0.023	0.017	29.600	0.001	0.001	0.000	0.000	0.000	0.000
174	B	266	ARG	1	0.923	0.952	31.037	0.037	0.037	0.000	0.000	0.000	0.000
175	B	267	LYS	1	0.953	0.992	32.984	0.026	0.026	0.000	0.000	0.000	0.000
176	B	268	LYS	1	0.951	0.972	27.567	0.070	0.070	0.000	0.000	0.000	0.000
177	B	269	LEU	0	0.062	0.025	33.718	0.001	0.001	0.000	0.000	0.000	0.000
178	B	270	ASN	0	0.019	0.013	36.151	0.000	0.000	0.000	0.000	0.000	0.000
179	B	271	ALA	0	-0.062	-0.018	36.473	0.002	0.002	0.000	0.000	0.000	0.000
180	B	272	ALA	0	-0.019	-0.005	36.715	0.001	0.001	0.000	0.000	0.000	0.000
181	B	273	GLY	0	0.044	0.042	38.780	0.000	0.000	0.000	0.000	0.000	0.000
182	B	274	VAL	0	-0.052	-0.013	38.727	0.001	0.001	0.000	0.000	0.000	0.000
183	B	275	SER	0	-0.006	0.012	40.263	0.001	0.001	0.000	0.000	0.000	0.000
184	B	276	THR	0	-0.027	-0.022	36.739	-0.002	-0.002	0.000	0.000	0.000	0.000
185	B	277	ILE	0	0.002	0.005	39.638	0.003	0.003	0.000	0.000	0.000	0.000
186	B	278	ASN	0	-0.036	-0.022	35.080	-0.005	-0.005	0.000	0.000	0.000	0.000
187	B	279	LEU	0	-0.025	-0.001	37.818	0.003	0.003	0.000	0.000	0.000	0.000
188	B	280	ALA	0	0.000	0.007	37.603	-0.002	-0.002	0.000	0.000	0.000	0.000
189	B	281	SER	0	0.049	0.014	36.641	0.000	0.000	0.000	0.000	0.000	0.000
190	B	282	ASN	0	0.023	0.007	38.564	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	283	GLY	0	0.005	0.006	42.159	0.000	0.000	0.000	0.000	0.000	0.000
192	B	284	LEU	0	-0.013	-0.013	37.645	0.000	0.000	0.000	0.000	0.000	0.000
193	B	285	MET	0	0.044	0.007	41.698	0.000	0.000	0.000	0.000	0.000	0.000
194	B	286	ALA	0	0.001	0.005	44.458	0.000	0.000	0.000	0.000	0.000	0.000
195	B	287	TYR	0	-0.013	-0.018	43.206	0.001	0.001	0.000	0.000	0.000	0.000
196	B	288	ILE	0	0.008	0.014	41.333	-0.001	-0.001	0.000	0.000	0.000	0.000
197	B	289	PRO	0	0.039	0.021	45.191	-0.001	-0.001	0.000	0.000	0.000	0.000
198	B	290	ARG	1	0.855	0.944	46.979	0.028	0.028	0.000	0.000	0.000	0.000
199	B	291	VAL	0	-0.031	-0.009	42.594	0.000	0.000	0.000	0.000	0.000	0.000
200	B	292	ASN	0	0.019	0.008	44.888	0.001	0.001	0.000	0.000	0.000	0.000
201	B	293	LYS	1	0.851	0.911	40.792	0.046	0.046	0.000	0.000	0.000	0.000
202	B	294	VAL	0	-0.006	-0.003	37.212	0.001	0.001	0.000	0.000	0.000	0.000
203	B	295	ILE	0	-0.012	0.007	33.911	-0.002	-0.002	0.000	0.000	0.000	0.000
204	B	296	PHE	0	0.017	-0.002	31.473	0.001	0.001	0.000	0.000	0.000	0.000
205	B	297	GLY	0	-0.012	-0.004	28.391	-0.001	-0.001	0.000	0.000	0.000	0.000
206	B	298	ALA	0	-0.013	0.004	28.633	0.002	0.002	0.000	0.000	0.000	0.000
207	B	299	LYS	1	0.752	0.847	23.194	0.128	0.128	0.000	0.000	0.000	0.000
208	B	300	ALA	0	0.024	0.006	24.584	-0.014	-0.014	0.000	0.000	0.000	0.000
209	B	301	VAL	0	0.023	0.024	27.024	0.010	0.010	0.000	0.000	0.000	0.000
210	B	302	TYR	0	0.019	0.018	26.937	-0.007	-0.007	0.000	0.000	0.000	0.000
211	B	303	GLN	0	0.047	0.008	31.924	0.008	0.008	0.000	0.000	0.000	0.000
212	B	304	ASN	0	-0.023	-0.008	34.682	0.000	0.000	0.000	0.000	0.000	0.000
213	B	305	GLY	0	0.017	-0.003	35.621	0.005	0.005	0.000	0.000	0.000	0.000
214	B	306	GLY	0	-0.009	0.027	34.715	0.002	0.002	0.000	0.000	0.000	0.000
215	B	307	LEU	0	-0.034	-0.028	31.450	-0.006	-0.006	0.000	0.000	0.000	0.000
216	B	308	LEU	0	0.005	0.015	24.622	0.003	0.003	0.000	0.000	0.000	0.000
217	B	309	VAL	0	0.001	-0.007	28.224	-0.005	-0.005	0.000	0.000	0.000	0.000
218	B	310	ASP	-1	-0.831	-0.919	25.657	-0.121	-0.121	0.000	0.000	0.000	0.000
219	B	311	SER	0	-0.013	-0.016	27.847	0.008	0.008	0.000	0.000	0.000	0.000
220	B	312	GLY	0	0.003	0.006	29.809	0.002	0.002	0.000	0.000	0.000	0.000
221	B	313	ALA	0	-0.005	-0.004	31.761	0.004	0.004	0.000	0.000	0.000	0.000
222	B	314	CYS	0	0.032	0.024	33.662	0.004	0.004	0.000	0.000	0.000	0.000
223	B	315	ILE	0	0.016	0.010	36.082	0.003	0.003	0.000	0.000	0.000	0.000
224	B	316	ALA	0	-0.022	-0.015	36.548	0.003	0.003	0.000	0.000	0.000	0.000
225	B	317	ALA	0	0.007	0.000	37.168	0.002	0.002	0.000	0.000	0.000	0.000
226	B	318	GLN	0	0.022	-0.004	39.096	0.004	0.004	0.000	0.000	0.000	0.000
227	B	319	ALA	0	0.020	0.018	41.649	0.002	0.002	0.000	0.000	0.000	0.000
228	B	320	ALA	0	-0.028	-0.028	41.453	0.002	0.002	0.000	0.000	0.000	0.000
229	B	321	HIS	0	0.048	0.033	42.231	0.004	0.004	0.000	0.000	0.000	0.000
230	B	322	GLU	-1	-0.963	-0.960	45.337	-0.033	-0.033	0.000	0.000	0.000	0.000
231	B	323	TYR	0	-0.093	-0.051	47.042	0.003	0.003	0.000	0.000	0.000	0.000
232	B	324	LEU	0	-0.045	-0.024	48.200	0.001	0.001	0.000	0.000	0.000	0.000
233	B	325	LYS	1	0.756	0.877	44.291	0.035	0.035	0.000	0.000	0.000	0.000
234	B	326	PRO	0	0.011	0.007	43.328	-0.002	-0.002	0.000	0.000	0.000	0.000
235	B	327	VAL	0	-0.016	-0.006	37.657	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	328	ILE	0	-0.055	-0.034	36.173	-0.001	-0.001	0.000	0.000	0.000	0.000
237	B	329	ALA	0	0.034	0.020	32.843	-0.002	-0.002	0.000	0.000	0.000	0.000
238	B	330	LEU	0	-0.036	-0.019	30.251	0.000	0.000	0.000	0.000	0.000	0.000
239	B	331	CYS	0	-0.023	-0.018	28.329	-0.009	-0.009	0.000	0.000	0.000	0.000
240	B	332	GLY	0	0.026	0.025	26.789	0.006	0.006	0.000	0.000	0.000	0.000
241	B	333	VAL	0	0.086	0.035	27.499	-0.006	-0.006	0.000	0.000	0.000	0.000
242	B	334	TYR	0	0.044	0.029	20.967	-0.006	-0.006	0.000	0.000	0.000	0.000
243	B	335	LYS	1	0.777	0.867	22.763	0.165	0.165	0.000	0.000	0.000	0.000
244	B	336	PHE	0	0.011	-0.005	25.381	0.005	0.005	0.000	0.000	0.000	0.000
245	B	337	CYS	0	-0.051	0.018	25.094	-0.008	-0.008	0.000	0.000	0.000	0.000
246	B	338	PRO	0	0.020	0.018	27.077	0.010	0.010	0.000	0.000	0.000	0.000
247	B	339	GLU	-1	-0.877	-0.936	27.548	-0.127	-0.127	0.000	0.000	0.000	0.000
248	B	340	ASP	-1	-0.806	-0.900	31.120	-0.070	-0.070	0.000	0.000	0.000	0.000
249	B	341	PRO	0	-0.016	0.009	32.136	0.003	0.003	0.000	0.000	0.000	0.000
250	B	342	SER	0	-0.008	-0.061	34.323	0.003	0.003	0.000	0.000	0.000	0.000
251	B	343	ASP	-1	-0.959	-0.958	36.890	-0.058	-0.058	0.000	0.000	0.000	0.000
252	B	344	GLU	-1	-1.094	-1.032	33.288	-0.071	-0.071	0.000	0.000	0.000	0.000
253	B	374	THR	0	-0.007	-0.002	22.579	0.001	0.001	0.000	0.000	0.000	0.000
254	B	375	THR	0	-0.078	-0.054	23.407	-0.006	-0.006	0.000	0.000	0.000	0.000
255	B	376	ASP	-1	-0.778	-0.873	26.226	-0.071	-0.071	0.000	0.000	0.000	0.000
256	B	377	TYR	0	0.021	0.005	29.785	-0.007	-0.007	0.000	0.000	0.000	0.000
257	B	378	ILE	0	-0.052	-0.020	31.975	0.006	0.006	0.000	0.000	0.000	0.000
258	B	379	PRO	0	0.078	0.032	34.837	-0.003	-0.003	0.000	0.000	0.000	0.000
259	B	380	PRO	0	0.059	0.015	37.720	0.001	0.001	0.000	0.000	0.000	0.000
260	B	381	ASP	-1	-0.887	-0.943	39.042	-0.049	-0.049	0.000	0.000	0.000	0.000
261	B	382	LEU	0	-0.050	-0.015	38.193	0.002	0.002	0.000	0.000	0.000	0.000
262	B	383	VAL	0	-0.050	-0.027	36.161	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	384	ASP	-1	-0.826	-0.892	39.247	-0.050	-0.050	0.000	0.000	0.000	0.000
264	B	385	VAL	0	-0.069	-0.042	38.301	0.000	0.000	0.000	0.000	0.000	0.000
265	B	386	TYR	0	0.006	-0.028	34.433	-0.002	-0.002	0.000	0.000	0.000	0.000
266	B	387	LEU	0	-0.020	-0.020	34.106	0.002	0.002	0.000	0.000	0.000	0.000
267	B	388	THR	0	0.013	0.007	31.602	-0.006	-0.006	0.000	0.000	0.000	0.000
268	B	389	ASN	0	0.006	-0.012	28.961	0.003	0.003	0.000	0.000	0.000	0.000
269	B	390	LEU	0	0.045	0.026	31.290	0.003	0.003	0.000	0.000	0.000	0.000
270	B	391	GLY	0	0.024	0.018	34.446	0.006	0.006	0.000	0.000	0.000	0.000
271	B	392	PRO	0	-0.095	-0.056	36.229	-0.003	-0.003	0.000	0.000	0.000	0.000
272	B	393	GLN	0	0.004	0.010	36.330	0.004	0.004	0.000	0.000	0.000	0.000
273	B	394	THR	0	0.039	-0.007	39.125	0.000	0.000	0.000	0.000	0.000	0.000
274	B	395	ARG	1	0.956	0.959	39.456	0.054	0.054	0.000	0.000	0.000	0.000
275	B	396	HIS	0	-0.032	-0.024	40.330	-0.003	-0.003	0.000	0.000	0.000	0.000
276	B	397	HIS	0	0.049	0.057	39.760	0.000	0.000	0.000	0.000	0.000	0.000
277	B	398	LEU	0	-0.008	0.014	35.001	-0.003	-0.003	0.000	0.000	0.000	0.000
278	B	399	GLY	0	0.053	0.035	36.580	-0.004	-0.004	0.000	0.000	0.000	0.000
279	B	400	GLY	0	-0.014	-0.008	37.899	-0.002	-0.002	0.000	0.000	0.000	0.000
280	B	401	ILE	0	0.034	0.025	32.992	-0.002	-0.002	0.000	0.000	0.000	0.000
281	B	402	TYR	0	-0.040	-0.040	30.433	-0.005	-0.005	0.000	0.000	0.000	0.000
282	B	403	ALA	0	-0.028	-0.018	33.523	-0.004	-0.004	0.000	0.000	0.000	0.000
283	B	404	ASP	-1	-0.922	-0.948	34.874	-0.079	-0.079	0.000	0.000	0.000	0.000
284	B	405	HIS	0	-0.111	-0.058	29.361	-0.006	-0.006	0.000	0.000	0.000	0.000
285	B	406	TYR	0	-0.103	-0.070	26.347	-0.014	-0.014	0.000	0.000	0.000	0.000
286	B	407	LYS	1	0.859	0.944	30.966	0.096	0.096	0.000	0.000	0.000	0.000
287	B	408	ILE	0	0.021	0.017	32.374	-0.004	-0.004	0.000	0.000	0.000	0.000
288	B	409	GLU	-1	-0.847	-0.940	33.114	-0.088	-0.088	0.000	0.000	0.000	0.000
289	B	410	ASP	-1	-0.879	-0.920	28.267	-0.122	-0.122	0.000	0.000	0.000	0.000
290	B	411	ILE	0	-0.055	-0.041	28.839	-0.008	-0.008	0.000	0.000	0.000	0.000
291	B	412	GLY	0	-0.034	0.009	31.016	0.002	0.002	0.000	0.000	0.000	0.000
292	B	413	PHE	0	-0.030	-0.032	33.320	0.006	0.006	0.000	0.000	0.000	0.000
293	B	414	SER	0	0.025	0.021	35.218	-0.004	-0.004	0.000	0.000	0.000	0.000
294	B	415	LEU	0	-0.032	-0.016	37.223	0.005	0.005	0.000	0.000	0.000	0.000
295	B	416	GLN	0	-0.038	-0.031	38.957	-0.004	-0.004	0.000	0.000	0.000	0.000
296	B	417	VAL	0	-0.039	-0.005	40.101	0.002	0.002	0.000	0.000	0.000	0.000
297	B	418	GLY	0	0.011	0.001	42.884	0.001	0.001	0.000	0.000	0.000	0.000
298	B	419	GLU	-1	-0.925	-0.956	45.973	-0.046	-0.046	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:10:PRO)