FMO DATABASE

FMODB ID: N153Q

Calculation Name: 3JS6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3JS6

Chain ID: A

ChEMBL ID:

UniProt ID: O87364

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptAll
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	321
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4736881.657783
FMO2-HF: Nuclear repulsion	4610834.15215
FMO2-HF: Total energy	-126047.505633
FMO2-MP2: Total energy	-126416.967224

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-12.579	-8.652	4.605	-3.721	-4.811	-0.025

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.064 / q_NPA : -0.044

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	4	VAL	0	-0.048	-0.005	2.174	1.444	3.088	1.132	-1.124	-1.652	-0.002
4	A	5	TYR	0	0.019	-0.017	4.479	-0.352	-0.290	-0.001	-0.011	-0.049	0.000
5	A	6	VAL	0	-0.020	-0.019	8.185	0.056	0.056	0.000	0.000	0.000	0.000
6	A	7	MET	0	-0.023	0.013	10.919	0.140	0.140	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.000	0.007	13.931	-0.027	-0.027	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.023	0.001	17.016	0.049	0.049	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.785	-0.852	20.266	-0.263	-0.263	0.000	0.000	0.000	0.000
10	A	11	PHE	0	0.031	0.023	21.139	0.018	0.018	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.027	0.014	26.081	0.011	0.011	0.000	0.000	0.000	0.000
12	A	13	ASN	0	-0.019	-0.027	29.194	0.009	0.009	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.050	0.028	32.883	0.011	0.011	0.000	0.000	0.000	0.000
14	A	15	PHE	0	-0.008	0.000	30.143	0.010	0.010	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.019	0.019	24.235	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.806	0.896	24.785	0.226	0.226	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.015	-0.003	20.835	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.798	0.894	17.404	0.641	0.641	0.000	0.000	0.000	0.000
19	A	20	ILE	0	0.015	0.006	11.995	-0.039	-0.039	0.000	0.000	0.000	0.000
20	A	21	ASN	0	0.003	0.015	12.468	-0.100	-0.100	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.900	-0.955	14.938	-0.565	-0.565	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.914	-0.944	18.303	-0.341	-0.341	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.846	0.918	19.168	0.250	0.250	0.000	0.000	0.000	0.000
24	A	25	PHE	0	0.008	0.003	20.782	0.032	0.032	0.000	0.000	0.000	0.000
25	A	26	VAL	0	0.000	-0.014	24.553	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	27	ILE	0	0.013	0.034	26.102	0.013	0.013	0.000	0.000	0.000	0.000
27	A	28	PRO	0	0.017	0.009	29.451	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	29	SER	0	-0.034	-0.017	30.437	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.718	0.815	31.480	0.075	0.075	0.000	0.000	0.000	0.000
30	A	31	ILE	0	0.026	0.005	28.335	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.026	0.011	32.159	0.003	0.003	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.830	0.908	32.486	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.829	0.925	33.458	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	35	THR	0	-0.010	-0.034	36.363	0.005	0.005	0.000	0.000	0.000	0.000
35	A	36	ASN	0	0.010	-0.005	39.362	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.922	-0.925	42.221	0.005	0.005	0.000	0.000	0.000	0.000
37	A	38	ASN	0	-0.052	-0.031	42.567	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	39	ASN	0	-0.003	0.000	41.304	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	40	GLN	0	-0.010	-0.011	45.264	0.000	0.000	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.016	0.007	45.652	0.000	0.000	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.846	0.927	41.145	0.036	0.036	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.079	0.041	38.855	0.003	0.003	0.000	0.000	0.000	0.000
43	A	44	PHE	0	-0.071	-0.014	39.726	0.005	0.005	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.012	-0.008	41.842	0.002	0.002	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.834	-0.916	39.055	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	47	ASN	0	-0.050	-0.028	39.207	0.001	0.001	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.854	0.929	34.058	0.019	0.019	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.039	-0.027	34.049	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.809	-0.894	29.426	-0.117	-0.117	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.096	-0.059	30.233	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	52	SER	0	0.030	0.003	26.279	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.821	-0.910	28.315	0.006	0.006	0.000	0.000	0.000	0.000
53	A	54	PHE	0	-0.009	-0.013	22.700	0.002	0.002	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.008	0.010	25.186	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	56	ILE	0	0.004	0.000	22.639	0.011	0.011	0.000	0.000	0.000	0.000
56	A	57	ASN	0	-0.017	-0.031	21.062	0.023	0.023	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.055	0.037	23.371	0.013	0.013	0.000	0.000	0.000	0.000
58	A	59	ASN	0	-0.027	-0.002	26.034	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	ASN	0	0.042	-0.004	28.850	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.919	-0.940	30.885	0.059	0.059	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.928	-0.948	30.779	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	63	VAL	0	0.056	0.041	29.882	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.022	-0.012	27.253	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.014	-0.007	29.917	0.002	0.002	0.000	0.000	0.000	0.000
65	A	66	PHE	0	-0.011	-0.018	24.858	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.091	0.040	28.695	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	ASN	0	-0.050	-0.051	29.786	0.006	0.006	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.822	-0.895	32.609	-0.070	-0.070	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.001	0.018	32.927	0.011	0.011	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.792	-0.886	34.675	-0.051	-0.051	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.792	0.881	37.112	0.074	0.074	0.000	0.000	0.000	0.000
72	A	73	THR	0	0.031	0.010	34.643	0.006	0.006	0.000	0.000	0.000	0.000
73	A	74	THR	0	-0.030	-0.013	36.718	0.008	0.008	0.000	0.000	0.000	0.000
74	A	75	ASN	0	-0.014	-0.020	39.315	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	76	THR	0	-0.042	-0.027	37.523	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.008	0.027	36.362	0.000	0.000	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.910	0.940	36.008	0.033	0.033	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.818	-0.897	35.111	-0.073	-0.073	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.030	-0.008	30.544	0.003	0.003	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.024	-0.017	32.962	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	82	SER	0	0.045	0.007	32.165	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	83	THR	0	-0.018	-0.024	33.801	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	84	ASN	0	0.013	0.005	33.321	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.790	-0.878	33.025	-0.075	-0.075	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.865	0.945	28.091	0.159	0.159	0.000	0.000	0.000	0.000
86	A	87	TYR	0	-0.013	-0.031	26.392	0.004	0.004	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.833	-0.919	28.478	-0.048	-0.048	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.032	-0.006	31.191	0.014	0.014	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.750	0.843	30.397	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	91	SER	0	0.059	0.018	30.034	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	92	PHE	0	0.035	0.022	25.956	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.862	0.935	25.878	0.025	0.025	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.783	-0.879	25.273	-0.022	-0.022	0.000	0.000	0.000	0.000
94	A	95	LEU	0	0.032	0.021	25.974	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	96	VAL	0	-0.019	0.001	21.174	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.776	-0.854	20.485	-0.052	-0.052	0.000	0.000	0.000	0.000
97	A	98	CYS	0	-0.005	0.002	21.271	0.002	0.002	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.021	-0.023	21.959	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	100	ILE	0	-0.009	-0.012	16.113	-0.035	-0.035	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.008	-0.001	17.440	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.013	-0.006	19.272	0.002	0.002	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.008	-0.007	15.849	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	104	ALA	0	-0.003	-0.014	14.651	-0.042	-0.042	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.791	0.870	15.692	0.131	0.131	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.836	-0.901	17.478	-0.151	-0.151	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.046	0.004	11.258	-0.051	-0.051	0.000	0.000	0.000	0.000
107	A	108	PRO	0	0.022	0.004	13.729	0.096	0.096	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.818	-0.892	9.672	-0.259	-0.259	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.893	-0.937	12.882	0.324	0.324	0.000	0.000	0.000	0.000
110	A	111	VAL	0	-0.055	-0.030	9.073	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	112	VAL	0	0.033	0.032	8.955	0.038	0.038	0.000	0.000	0.000	0.000
112	A	113	ASN	0	-0.017	-0.015	5.784	0.455	0.455	0.000	0.000	0.000	0.000
113	A	114	VAL	0	0.029	0.016	7.278	-0.463	-0.463	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.000	0.010	7.778	0.146	0.146	0.000	0.000	0.000	0.000
115	A	116	ILE	0	0.004	0.001	10.107	0.031	0.031	0.000	0.000	0.000	0.000
116	A	117	ALA	0	-0.010	0.002	13.884	0.015	0.015	0.000	0.000	0.000	0.000
117	A	118	THR	0	-0.020	-0.049	16.289	0.047	0.047	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.020	-0.003	20.057	-0.021	-0.021	0.000	0.000	0.000	0.000
119	A	120	MET	0	-0.067	-0.003	23.502	0.025	0.025	0.000	0.000	0.000	0.000
120	A	121	PRO	0	0.020	0.003	26.689	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	122	SER	0	0.037	0.000	30.102	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	123	ASN	0	0.037	0.033	31.198	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.837	-0.903	29.858	-0.119	-0.119	0.000	0.000	0.000	0.000
124	A	125	ILE	0	-0.019	0.005	23.988	0.003	0.003	0.000	0.000	0.000	0.000
125	A	126	GLY	0	0.048	0.024	26.873	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	127	THR	0	-0.075	-0.037	27.865	0.015	0.015	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.825	-0.940	28.149	-0.094	-0.094	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.837	0.912	28.236	0.108	0.108	0.000	0.000	0.000	0.000
129	A	130	GLN	0	0.039	0.020	22.007	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.009	-0.001	23.664	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.801	0.893	24.014	0.083	0.083	0.000	0.000	0.000	0.000
132	A	133	PHE	0	0.025	0.000	22.756	0.007	0.007	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.837	-0.924	18.055	-0.178	-0.178	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.967	0.994	19.351	0.029	0.029	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.088	-0.022	21.083	0.029	0.029	0.000	0.000	0.000	0.000
136	A	137	LEU	0	0.016	0.015	17.254	0.017	0.017	0.000	0.000	0.000	0.000
137	A	138	ASN	0	-0.039	-0.033	14.162	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.833	0.910	15.832	0.066	0.066	0.000	0.000	0.000	0.000
139	A	140	SER	0	0.008	-0.007	12.997	-0.068	-0.068	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.679	0.799	15.132	0.017	0.017	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.012	0.022	16.631	0.021	0.021	0.000	0.000	0.000	0.000
142	A	143	ILE	0	-0.033	-0.030	18.754	-0.032	-0.032	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.910	-0.945	19.933	0.108	0.108	0.000	0.000	0.000	0.000
144	A	145	ILE	0	-0.004	-0.015	19.793	-0.022	-0.022	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.782	-0.849	23.655	-0.033	-0.033	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.011	0.015	25.986	0.001	0.001	0.000	0.000	0.000	0.000
147	A	148	ILE	0	-0.060	-0.031	19.644	0.026	0.026	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.023	0.014	19.731	-0.018	-0.018	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.843	0.926	15.230	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	151	THR	0	-0.016	-0.015	13.598	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	152	ILE	0	0.000	0.008	12.497	0.080	0.080	0.000	0.000	0.000	0.000
152	A	153	ASN	0	-0.045	-0.033	9.741	0.141	0.141	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.001	0.011	9.274	-0.068	-0.068	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.879	0.948	5.840	-1.159	-1.159	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.022	0.011	9.057	-0.110	-0.110	0.000	0.000	0.000	0.000
156	A	157	VAL	0	-0.007	-0.001	11.593	-0.036	-0.036	0.000	0.000	0.000	0.000
157	A	158	LYS	1	0.869	0.941	14.675	0.465	0.465	0.000	0.000	0.000	0.000
158	A	159	ILE	0	0.021	0.022	16.775	0.014	0.014	0.000	0.000	0.000	0.000
159	A	160	VAL	0	-0.019	-0.017	20.481	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.101	0.046	23.394	0.016	0.016	0.000	0.000	0.000	0.000
161	A	162	GLN	0	-0.001	-0.005	26.007	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	163	PRO	0	0.019	0.022	26.697	-0.019	-0.019	0.000	0.000	0.000	0.000
163	A	164	MET	0	0.018	0.014	25.169	-0.017	-0.017	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.007	0.006	23.474	-0.027	-0.027	0.000	0.000	0.000	0.000
165	A	166	THR	0	0.005	-0.024	24.409	-0.015	-0.015	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.015	0.012	27.435	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.009	-0.009	21.518	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.778	-0.840	23.567	-0.386	-0.386	0.000	0.000	0.000	0.000
169	A	170	LEU	0	0.010	0.010	24.753	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	171	ASN	0	-0.037	-0.016	26.258	0.023	0.023	0.000	0.000	0.000	0.000
171	A	172	MET	0	-0.028	-0.004	17.969	0.002	0.002	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.799	-0.880	21.139	-0.533	-0.533	0.000	0.000	0.000	0.000
173	A	174	ASN	0	-0.025	-0.013	18.183	-0.038	-0.038	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.036	0.019	16.551	-0.025	-0.025	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.851	0.916	17.390	0.645	0.645	0.000	0.000	0.000	0.000
176	A	177	VAL	0	0.065	0.033	20.864	0.011	0.011	0.000	0.000	0.000	0.000
177	A	178	PHE	0	-0.003	-0.002	24.248	0.003	0.003	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.967	0.966	27.419	0.315	0.315	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.093	0.058	29.790	0.004	0.004	0.000	0.000	0.000	0.000
180	A	181	PHE	0	0.040	0.023	26.484	0.007	0.007	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.096	-0.083	27.355	0.004	0.004	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-1.016	-1.025	29.916	-0.204	-0.204	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.047	0.044	33.723	0.012	0.012	0.000	0.000	0.000	0.000
184	A	185	LYS	1	0.742	0.858	34.899	0.136	0.136	0.000	0.000	0.000	0.000
185	A	186	TYR	0	-0.003	-0.006	33.066	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	187	SER	0	0.032	-0.001	35.129	0.003	0.003	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.084	-0.027	30.998	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	189	LEU	0	0.033	0.014	34.373	0.010	0.010	0.000	0.000	0.000	0.000
189	A	190	ASP	-1	-0.889	-0.952	34.038	-0.175	-0.175	0.000	0.000	0.000	0.000
190	A	191	PHE	0	0.031	0.017	35.965	0.011	0.011	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.077	0.031	37.054	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	193	SER	0	-0.016	-0.015	37.905	0.005	0.005	0.000	0.000	0.000	0.000
193	A	194	GLY	0	0.000	-0.012	40.037	0.006	0.006	0.000	0.000	0.000	0.000
194	A	195	THR	0	-0.042	-0.007	38.764	0.004	0.004	0.000	0.000	0.000	0.000
195	A	196	THR	0	-0.038	-0.022	39.719	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	197	ILE	0	-0.030	-0.011	35.320	0.006	0.006	0.000	0.000	0.000	0.000
197	A	198	ILE	0	0.020	0.022	37.507	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	199	ASP	-1	-0.779	-0.876	32.715	-0.184	-0.184	0.000	0.000	0.000	0.000
199	A	200	THR	0	0.041	0.014	34.675	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	201	TYR	0	-0.075	-0.054	29.447	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	202	GLN	0	0.064	0.029	33.906	0.008	0.008	0.000	0.000	0.000	0.000
202	A	203	ASN	0	-0.022	0.001	32.631	0.005	0.005	0.000	0.000	0.000	0.000
203	A	204	MET	0	-0.025	-0.008	26.447	-0.021	-0.021	0.000	0.000	0.000	0.000
204	A	205	LYS	1	0.879	0.959	29.092	0.197	0.197	0.000	0.000	0.000	0.000
205	A	206	ARG	1	0.763	0.832	31.170	0.175	0.175	0.000	0.000	0.000	0.000
206	A	207	VAL	0	0.011	0.003	32.926	0.004	0.004	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.825	-0.874	36.778	-0.140	-0.140	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.975	-0.992	38.408	-0.116	-0.116	0.000	0.000	0.000	0.000
209	A	210	GLU	-1	-0.800	-0.873	39.848	-0.137	-0.137	0.000	0.000	0.000	0.000
210	A	211	SER	0	-0.041	-0.017	37.246	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	212	PHE	0	0.002	-0.006	39.461	0.008	0.008	0.000	0.000	0.000	0.000
212	A	213	VAL	0	-0.016	-0.013	39.075	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	214	ILE	0	0.034	0.035	41.684	0.007	0.007	0.000	0.000	0.000	0.000
214	A	215	ASN	0	-0.046	-0.034	43.239	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	216	LYS	1	0.821	0.885	44.376	0.094	0.094	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.013	0.023	42.480	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	218	THR	0	-0.003	-0.015	40.741	0.006	0.006	0.000	0.000	0.000	0.000
218	A	219	ILE	0	-0.016	-0.005	42.199	0.005	0.005	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.855	-0.924	45.340	-0.082	-0.082	0.000	0.000	0.000	0.000
220	A	221	PHE	0	-0.009	0.000	46.180	0.003	0.003	0.000	0.000	0.000	0.000
221	A	222	TYR	0	0.079	0.025	42.749	0.003	0.003	0.000	0.000	0.000	0.000
222	A	223	LYS	1	0.781	0.881	48.619	0.068	0.068	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.930	0.984	51.069	0.077	0.077	0.000	0.000	0.000	0.000
224	A	225	ILE	0	0.145	0.094	49.760	0.003	0.003	0.000	0.000	0.000	0.000
225	A	226	ALA	0	-0.036	-0.012	52.374	0.003	0.003	0.000	0.000	0.000	0.000
226	A	227	SER	0	-0.134	-0.077	54.205	0.003	0.003	0.000	0.000	0.000	0.000
227	A	228	HIS	0	-0.017	-0.017	55.831	0.005	0.005	0.000	0.000	0.000	0.000
228	A	229	VAL	0	0.020	0.022	55.436	0.002	0.002	0.000	0.000	0.000	0.000
229	A	230	SER	0	-0.136	-0.057	58.579	0.004	0.004	0.000	0.000	0.000	0.000
230	A	239	THR	0	0.025	-0.005	52.408	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	240	PRO	0	0.049	0.022	47.726	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	241	ARG	1	0.967	0.977	46.663	0.059	0.059	0.000	0.000	0.000	0.000
233	A	242	MET	0	-0.015	-0.003	47.657	0.000	0.000	0.000	0.000	0.000	0.000
234	A	243	ILE	0	0.033	0.030	48.739	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	244	GLU	-1	-0.873	-0.930	43.214	-0.092	-0.092	0.000	0.000	0.000	0.000
236	A	245	LYS	1	0.730	0.847	43.987	0.079	0.079	0.000	0.000	0.000	0.000
237	A	246	GLY	0	0.053	0.019	46.805	0.004	0.004	0.000	0.000	0.000	0.000
238	A	247	LEU	0	-0.045	-0.005	44.331	0.002	0.002	0.000	0.000	0.000	0.000
239	A	248	GLU	-1	-0.952	-0.964	46.723	-0.090	-0.090	0.000	0.000	0.000	0.000
240	A	262	PHE	0	0.017	0.004	50.410	0.001	0.001	0.000	0.000	0.000	0.000
241	A	263	LYS	1	0.885	0.934	54.350	0.067	0.067	0.000	0.000	0.000	0.000
242	A	264	ASP	-1	-0.829	-0.910	54.898	-0.069	-0.069	0.000	0.000	0.000	0.000
243	A	265	GLU	-1	-0.799	-0.916	55.715	-0.066	-0.066	0.000	0.000	0.000	0.000
244	A	266	PHE	0	0.012	-0.006	46.963	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	267	TYR	0	0.015	-0.013	51.579	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	268	LYS	1	0.780	0.887	53.424	0.076	0.076	0.000	0.000	0.000	0.000
247	A	269	GLU	-1	-0.798	-0.909	51.392	-0.073	-0.073	0.000	0.000	0.000	0.000
248	A	270	GLN	0	-0.007	0.016	48.496	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	271	ASP	-1	-0.801	-0.871	49.817	-0.085	-0.085	0.000	0.000	0.000	0.000
250	A	272	SER	0	-0.051	-0.028	51.873	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	273	LEU	0	-0.049	-0.021	44.811	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	274	ILE	0	0.022	0.005	46.173	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	275	GLU	-1	-0.804	-0.879	48.028	-0.092	-0.092	0.000	0.000	0.000	0.000
254	A	276	GLU	-1	-0.837	-0.882	48.618	-0.090	-0.090	0.000	0.000	0.000	0.000
255	A	277	VAL	0	-0.008	-0.006	43.209	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	278	MET	0	0.000	0.011	43.276	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	279	SER	0	0.012	0.001	47.285	0.000	0.000	0.000	0.000	0.000	0.000
258	A	280	ASN	0	-0.075	-0.054	46.253	0.002	0.002	0.000	0.000	0.000	0.000
259	A	281	PHE	0	0.023	0.007	39.324	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	282	GLU	-1	-0.779	-0.874	45.230	-0.110	-0.110	0.000	0.000	0.000	0.000
261	A	283	ILE	0	-0.092	-0.041	48.088	0.002	0.002	0.000	0.000	0.000	0.000
262	A	284	THR	0	-0.078	-0.042	43.772	0.002	0.002	0.000	0.000	0.000	0.000
263	A	285	VAL	0	-0.022	-0.013	40.741	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	286	GLY	0	0.016	0.024	43.709	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	287	ASN	0	0.010	0.001	46.249	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	288	ILE	0	0.079	0.048	43.835	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	289	ASN	0	-0.082	-0.048	43.846	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	290	SER	0	-0.129	-0.072	43.565	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	291	ILE	0	0.000	0.002	38.642	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	292	ASP	-1	-0.851	-0.906	36.221	-0.189	-0.189	0.000	0.000	0.000	0.000
271	A	293	ARG	1	0.771	0.864	34.169	0.207	0.207	0.000	0.000	0.000	0.000
272	A	294	ILE	0	0.028	0.023	36.451	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	295	ILE	0	-0.019	-0.011	31.091	0.001	0.001	0.000	0.000	0.000	0.000
274	A	296	VAL	0	-0.007	-0.005	34.452	0.005	0.005	0.000	0.000	0.000	0.000
275	A	297	THR	0	-0.010	-0.021	31.053	-0.008	-0.008	0.000	0.000	0.000	0.000
276	A	298	GLY	0	0.082	0.053	33.325	0.012	0.012	0.000	0.000	0.000	0.000
277	A	299	GLY	0	-0.061	-0.035	34.963	0.000	0.000	0.000	0.000	0.000	0.000
278	A	300	GLY	0	0.005	-0.028	37.069	0.005	0.005	0.000	0.000	0.000	0.000
279	A	301	ALA	0	0.015	0.020	36.174	0.005	0.005	0.000	0.000	0.000	0.000
280	A	302	ASN	0	-0.001	-0.023	35.724	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	303	ILE	0	-0.020	0.011	39.263	0.006	0.006	0.000	0.000	0.000	0.000
282	A	304	HIS	1	0.828	0.908	41.709	0.123	0.123	0.000	0.000	0.000	0.000
283	A	305	PHE	0	0.075	0.049	38.532	0.002	0.002	0.000	0.000	0.000	0.000
284	A	306	ASP	-1	-0.861	-0.916	41.182	-0.133	-0.133	0.000	0.000	0.000	0.000
285	A	307	SER	0	-0.023	-0.036	43.926	0.001	0.001	0.000	0.000	0.000	0.000
286	A	308	LEU	0	-0.017	-0.005	41.615	0.003	0.003	0.000	0.000	0.000	0.000
287	A	309	SER	0	-0.005	-0.014	42.159	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	310	HIS	0	-0.112	-0.060	44.298	0.003	0.003	0.000	0.000	0.000	0.000
289	A	311	TYR	0	-0.109	-0.065	47.363	0.002	0.002	0.000	0.000	0.000	0.000
290	A	312	TYR	0	-0.031	-0.044	45.617	0.003	0.003	0.000	0.000	0.000	0.000
291	A	313	SER	0	-0.023	-0.022	45.074	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	314	ASP	-1	-0.919	-0.947	42.017	-0.139	-0.139	0.000	0.000	0.000	0.000
293	A	315	VAL	0	0.016	0.028	40.332	-0.008	-0.008	0.000	0.000	0.000	0.000
294	A	316	PHE	0	-0.011	-0.016	38.952	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	317	GLU	-1	-0.844	-0.925	32.205	-0.245	-0.245	0.000	0.000	0.000	0.000
296	A	318	LYS	1	0.870	0.940	33.897	0.197	0.197	0.000	0.000	0.000	0.000
297	A	319	ALA	0	0.055	0.051	28.945	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	320	ASP	-1	-0.851	-0.927	30.548	-0.194	-0.194	0.000	0.000	0.000	0.000
299	A	321	ASP	-1	-0.824	-0.919	28.291	-0.259	-0.259	0.000	0.000	0.000	0.000
300	A	322	SER	0	0.034	0.007	28.516	-0.010	-0.010	0.000	0.000	0.000	0.000
301	A	323	GLN	0	-0.067	-0.031	28.370	0.001	0.001	0.000	0.000	0.000	0.000
302	A	324	PHE	0	0.001	-0.017	23.429	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	325	SER	0	0.000	-0.009	24.119	-0.025	-0.025	0.000	0.000	0.000	0.000
304	A	326	ASN	0	-0.040	-0.013	24.345	-0.028	-0.028	0.000	0.000	0.000	0.000
305	A	327	VAL	0	0.006	0.008	19.956	-0.028	-0.028	0.000	0.000	0.000	0.000
306	A	328	ARG	1	0.830	0.874	19.681	0.286	0.286	0.000	0.000	0.000	0.000
307	A	329	GLY	0	0.018	0.020	19.818	-0.054	-0.054	0.000	0.000	0.000	0.000
308	A	330	TYR	0	-0.068	-0.069	18.606	-0.035	-0.035	0.000	0.000	0.000	0.000
309	A	331	GLU	-1	-0.829	-0.913	15.161	-0.746	-0.746	0.000	0.000	0.000	0.000
310	A	332	LYS	1	0.781	0.880	14.968	0.356	0.356	0.000	0.000	0.000	0.000
311	A	333	LEU	0	-0.031	-0.019	15.987	-0.065	-0.065	0.000	0.000	0.000	0.000
312	A	334	GLY	0	0.012	0.002	13.108	-0.071	-0.071	0.000	0.000	0.000	0.000
313	A	335	GLU	-1	-0.762	-0.880	10.248	-2.222	-2.222	0.000	0.000	0.000	0.000
314	A	336	LEU	0	-0.063	-0.005	10.436	-0.287	-0.287	0.000	0.000	0.000	0.000
315	A	337	LEU	0	-0.060	-0.023	10.571	-0.103	-0.103	0.000	0.000	0.000	0.000
316	A	338	LYS	1	0.877	0.934	5.734	2.921	2.921	0.000	0.000	0.000	0.000
317	A	339	ASN	0	-0.028	-0.027	6.424	-0.861	-0.861	0.000	0.000	0.000	0.000
318	A	340	LYS	1	0.917	0.961	7.403	0.567	0.567	0.000	0.000	0.000	0.000
319	A	341	VAL	0	-0.034	-0.013	4.122	0.310	0.394	-0.001	-0.006	-0.077	0.000
320	A	342	GLU	-1	-0.869	-0.944	2.336	-13.914	-11.895	3.476	-2.602	-2.893	-0.023
321	A	343	GLN	0	-0.120	-0.051	3.573	2.325	2.443	-0.001	0.022	-0.140	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)