FMO DATABASE

FMODB ID: LN1K9

Calculation Name: 3E20-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3E20

Chain ID: C

ChEMBL ID:

UniProt ID: P79063

Base Structure: X-ray

Registration Date: 2023-09-24

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	261
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3290024.618608
FMO2-HF: Nuclear repulsion	3183307.475832
FMO2-HF: Total energy	-106717.142776
FMO2-MP2: Total energy	-107021.586569

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(C:4:THR)

Summations of interaction energy for fragment #1(C:4:THR)

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.
-7.197	-3.925	1.965	-1.744	-3.493	0.004

Interaction energy analysis for fragmet #1(C:4:THR)

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 : -0.047

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	C	6	GLU	-1	-0.736	-0.828	3.812	-0.968	0.839	-0.014	-0.739	-1.055	0.000
4	C	7	LYS	1	0.962	0.991	2.689	-4.790	-3.895	1.957	-0.851	-2.002	0.004
5	C	8	ALA	0	0.009	-0.001	3.324	-1.588	-1.108	0.024	-0.142	-0.361	0.000
6	C	9	ILE	0	0.066	0.035	4.806	-0.197	-0.137	-0.001	-0.010	-0.049	0.000
7	C	10	GLU	-1	-0.804	-0.903	7.378	0.836	0.836	0.000	0.000	0.000	0.000
8	C	11	ILE	0	-0.074	-0.034	5.371	-0.241	-0.241	0.000	0.000	0.000	0.000
9	C	12	TRP	0	-0.007	0.002	8.877	-0.218	-0.218	0.000	0.000	0.000	0.000
10	C	13	LYS	1	0.898	0.941	10.796	-0.759	-0.759	0.000	0.000	0.000	0.000
11	C	14	ILE	0	0.001	0.006	11.829	-0.078	-0.078	0.000	0.000	0.000	0.000
12	C	15	ARG	1	0.840	0.897	12.859	-0.003	-0.003	0.000	0.000	0.000	0.000
13	C	16	ARG	1	0.875	0.937	14.502	-0.096	-0.096	0.000	0.000	0.000	0.000
14	C	17	LEU	0	0.027	0.022	16.733	-0.029	-0.029	0.000	0.000	0.000	0.000
15	C	18	VAL	0	0.002	-0.009	16.729	-0.033	-0.033	0.000	0.000	0.000	0.000
16	C	19	LYS	1	0.866	0.931	18.830	-0.002	-0.002	0.000	0.000	0.000	0.000
17	C	20	GLN	0	-0.011	-0.017	20.531	-0.014	-0.014	0.000	0.000	0.000	0.000
18	C	21	LEU	0	-0.021	-0.011	21.163	-0.006	-0.006	0.000	0.000	0.000	0.000
19	C	22	ILE	0	-0.011	-0.004	21.867	-0.008	-0.008	0.000	0.000	0.000	0.000
20	C	23	ASN	0	-0.085	-0.025	24.397	-0.016	-0.016	0.000	0.000	0.000	0.000
21	C	24	CYS	0	-0.095	-0.016	26.732	-0.002	-0.002	0.000	0.000	0.000	0.000
22	C	25	HIS	0	0.019	0.003	29.207	0.000	0.000	0.000	0.000	0.000	0.000
23	C	26	GLY	0	0.056	0.019	32.003	-0.001	-0.001	0.000	0.000	0.000	0.000
24	C	27	ASN	0	-0.032	-0.019	34.761	0.000	0.000	0.000	0.000	0.000	0.000
25	C	28	GLY	0	-0.025	-0.014	38.165	0.002	0.002	0.000	0.000	0.000	0.000
26	C	29	THR	0	-0.048	-0.046	36.115	0.002	0.002	0.000	0.000	0.000	0.000
27	C	30	SER	0	-0.013	-0.014	35.442	0.003	0.003	0.000	0.000	0.000	0.000
28	C	31	MET	0	-0.063	-0.003	29.932	0.004	0.004	0.000	0.000	0.000	0.000
29	C	32	ILE	0	-0.009	-0.002	30.042	0.000	0.000	0.000	0.000	0.000	0.000
30	C	33	THR	0	-0.009	0.002	25.796	0.008	0.008	0.000	0.000	0.000	0.000
31	C	34	LEU	0	-0.035	-0.024	26.003	-0.013	-0.013	0.000	0.000	0.000	0.000
32	C	35	ILE	0	0.001	0.001	20.817	0.023	0.023	0.000	0.000	0.000	0.000
33	C	36	ILE	0	-0.018	-0.010	23.220	-0.024	-0.024	0.000	0.000	0.000	0.000
34	C	37	PRO	0	0.042	0.035	20.666	0.035	0.035	0.000	0.000	0.000	0.000
35	C	38	PRO	0	0.072	0.025	18.200	-0.011	-0.011	0.000	0.000	0.000	0.000
36	C	39	GLY	0	-0.056	-0.016	21.327	-0.024	-0.024	0.000	0.000	0.000	0.000
37	C	40	GLU	-1	-0.772	-0.855	24.275	0.169	0.169	0.000	0.000	0.000	0.000
38	C	41	GLN	0	-0.072	-0.033	26.737	0.001	0.001	0.000	0.000	0.000	0.000
39	C	42	ILE	0	0.073	0.034	27.109	-0.010	-0.010	0.000	0.000	0.000	0.000
40	C	43	SER	0	-0.046	-0.035	29.870	-0.006	-0.006	0.000	0.000	0.000	0.000
41	C	44	ARG	1	0.838	0.896	29.419	-0.177	-0.177	0.000	0.000	0.000	0.000
42	C	45	TYR	0	0.074	0.011	27.640	-0.008	-0.008	0.000	0.000	0.000	0.000
43	C	46	SER	0	0.006	0.006	32.027	-0.012	-0.012	0.000	0.000	0.000	0.000
44	C	47	ASN	0	-0.059	-0.050	34.098	-0.003	-0.003	0.000	0.000	0.000	0.000
45	C	48	MET	0	0.078	0.065	32.092	-0.008	-0.008	0.000	0.000	0.000	0.000
46	C	49	LEU	0	0.025	0.007	31.997	-0.008	-0.008	0.000	0.000	0.000	0.000
47	C	50	ALA	0	-0.063	-0.034	36.158	-0.007	-0.007	0.000	0.000	0.000	0.000
48	C	51	GLU	-1	-0.917	-0.951	39.091	0.091	0.091	0.000	0.000	0.000	0.000
49	C	52	GLU	-1	-0.836	-0.904	36.030	0.087	0.087	0.000	0.000	0.000	0.000
50	C	53	TYR	0	-0.061	-0.021	39.231	-0.007	-0.007	0.000	0.000	0.000	0.000
51	C	54	GLY	0	-0.001	-0.001	41.145	-0.005	-0.005	0.000	0.000	0.000	0.000
52	C	55	THR	0	0.007	-0.003	41.422	-0.007	-0.007	0.000	0.000	0.000	0.000
53	C	56	ALA	0	0.027	0.014	40.389	-0.005	-0.005	0.000	0.000	0.000	0.000
54	C	57	SER	0	-0.041	-0.009	42.505	-0.005	-0.005	0.000	0.000	0.000	0.000
55	C	58	ASN	0	-0.067	-0.017	45.849	-0.007	-0.007	0.000	0.000	0.000	0.000
56	C	59	ILE	0	0.089	0.037	42.065	-0.001	-0.001	0.000	0.000	0.000	0.000
57	C	60	LYS	1	0.937	0.971	46.660	-0.047	-0.047	0.000	0.000	0.000	0.000
58	C	61	SER	0	0.040	0.020	45.784	-0.002	-0.002	0.000	0.000	0.000	0.000
59	C	62	ARG	1	0.981	0.993	46.434	-0.047	-0.047	0.000	0.000	0.000	0.000
60	C	63	VAL	0	0.016	-0.001	44.592	0.003	0.003	0.000	0.000	0.000	0.000
61	C	64	ASN	0	0.082	0.042	41.026	0.003	0.003	0.000	0.000	0.000	0.000
62	C	65	ARG	1	0.819	0.895	42.136	-0.058	-0.058	0.000	0.000	0.000	0.000
63	C	66	LEU	0	-0.016	-0.011	42.710	0.004	0.004	0.000	0.000	0.000	0.000
64	C	67	SER	0	0.032	0.031	39.348	0.006	0.006	0.000	0.000	0.000	0.000
65	C	68	VAL	0	0.100	0.039	37.701	0.005	0.005	0.000	0.000	0.000	0.000
66	C	69	LEU	0	-0.029	-0.006	38.514	0.006	0.006	0.000	0.000	0.000	0.000
67	C	70	SER	0	0.031	0.014	39.591	0.009	0.009	0.000	0.000	0.000	0.000
68	C	71	ALA	0	0.053	0.051	34.721	0.007	0.007	0.000	0.000	0.000	0.000
69	C	72	ILE	0	0.060	0.027	34.666	0.011	0.011	0.000	0.000	0.000	0.000
70	C	73	THR	0	-0.051	-0.039	35.699	0.007	0.007	0.000	0.000	0.000	0.000
71	C	74	SER	0	-0.044	-0.031	33.931	0.003	0.003	0.000	0.000	0.000	0.000
72	C	75	THR	0	0.030	0.020	29.960	0.011	0.011	0.000	0.000	0.000	0.000
73	C	76	ARG	1	0.876	0.945	31.908	-0.113	-0.113	0.000	0.000	0.000	0.000
74	C	77	GLU	-1	-0.776	-0.878	33.504	0.138	0.138	0.000	0.000	0.000	0.000
75	C	78	ARG	1	0.851	0.928	27.558	-0.208	-0.208	0.000	0.000	0.000	0.000
76	C	79	LEU	0	0.012	-0.008	27.978	0.013	0.013	0.000	0.000	0.000	0.000
77	C	80	LYS	1	0.765	0.853	30.040	-0.126	-0.126	0.000	0.000	0.000	0.000
78	C	81	LEU	0	-0.043	-0.003	29.744	-0.002	-0.002	0.000	0.000	0.000	0.000
79	C	82	TYR	0	-0.052	-0.023	24.110	0.017	0.017	0.000	0.000	0.000	0.000
80	C	83	ASN	0	0.021	-0.008	28.176	-0.023	-0.023	0.000	0.000	0.000	0.000
81	C	84	LYS	1	0.883	0.926	25.049	-0.264	-0.264	0.000	0.000	0.000	0.000
82	C	85	VAL	0	-0.008	-0.004	22.063	0.008	0.008	0.000	0.000	0.000	0.000
83	C	86	PRO	0	-0.023	0.016	20.406	-0.003	-0.003	0.000	0.000	0.000	0.000
84	C	87	ASP	-1	-0.868	-0.951	17.380	0.549	0.549	0.000	0.000	0.000	0.000
85	C	88	ASN	0	-0.113	-0.054	16.042	0.027	0.027	0.000	0.000	0.000	0.000
86	C	89	GLY	0	0.094	0.004	16.593	0.073	0.073	0.000	0.000	0.000	0.000
87	C	90	LEU	0	-0.020	0.003	18.812	-0.002	-0.002	0.000	0.000	0.000	0.000
88	C	91	VAL	0	-0.023	0.010	18.800	-0.032	-0.032	0.000	0.000	0.000	0.000
89	C	92	ILE	0	0.003	-0.006	21.924	0.003	0.003	0.000	0.000	0.000	0.000
90	C	93	TYR	0	-0.038	-0.025	20.992	-0.009	-0.009	0.000	0.000	0.000	0.000
91	C	94	CYS	0	-0.070	-0.040	26.087	-0.002	-0.002	0.000	0.000	0.000	0.000
92	C	95	GLY	0	0.105	0.050	29.662	-0.008	-0.008	0.000	0.000	0.000	0.000
93	C	96	GLU	-1	-0.940	-0.954	32.048	0.086	0.086	0.000	0.000	0.000	0.000
94	C	97	VAL	0	-0.007	0.002	30.344	-0.005	-0.005	0.000	0.000	0.000	0.000
95	C	98	ILE	0	-0.002	-0.006	33.536	-0.001	-0.001	0.000	0.000	0.000	0.000
96	C	99	MET	0	-0.009	-0.004	31.547	0.003	0.003	0.000	0.000	0.000	0.000
97	C	100	GLU	-1	-0.865	-0.926	35.528	0.027	0.027	0.000	0.000	0.000	0.000
98	C	101	GLY	0	0.022	0.012	37.384	0.004	0.004	0.000	0.000	0.000	0.000
99	C	102	ASN	0	-0.079	-0.045	39.971	0.001	0.001	0.000	0.000	0.000	0.000
100	C	103	LYS	1	0.867	0.933	39.696	-0.043	-0.043	0.000	0.000	0.000	0.000
101	C	104	THR	0	-0.018	-0.010	36.930	0.001	0.001	0.000	0.000	0.000	0.000
102	C	105	ARG	1	1.012	1.000	28.086	-0.114	-0.114	0.000	0.000	0.000	0.000
103	C	106	LYS	1	0.854	0.916	33.217	-0.103	-0.103	0.000	0.000	0.000	0.000
104	C	107	LEU	0	-0.043	-0.017	26.613	0.005	0.005	0.000	0.000	0.000	0.000
105	C	108	ASN	0	-0.010	-0.032	28.648	0.008	0.008	0.000	0.000	0.000	0.000
106	C	109	ILE	0	0.027	0.026	21.873	0.004	0.004	0.000	0.000	0.000	0.000
107	C	110	ASP	-1	-0.790	-0.882	23.574	0.263	0.263	0.000	0.000	0.000	0.000
108	C	111	PHE	0	0.021	0.010	15.876	-0.002	-0.002	0.000	0.000	0.000	0.000
109	C	112	GLU	-1	-0.857	-0.935	16.559	0.627	0.627	0.000	0.000	0.000	0.000
110	C	113	PRO	0	-0.056	-0.023	14.753	0.062	0.062	0.000	0.000	0.000	0.000
111	C	114	PHE	0	0.040	0.010	10.123	0.231	0.231	0.000	0.000	0.000	0.000
112	C	115	LYS	1	0.913	0.963	11.760	-0.745	-0.745	0.000	0.000	0.000	0.000
113	C	116	PRO	0	0.031	0.043	14.291	-0.014	-0.014	0.000	0.000	0.000	0.000
114	C	117	ILE	0	0.022	-0.007	14.127	-0.052	-0.052	0.000	0.000	0.000	0.000
115	C	118	ASN	0	-0.051	-0.018	17.686	-0.029	-0.029	0.000	0.000	0.000	0.000
116	C	119	THR	0	-0.003	-0.017	18.972	-0.047	-0.047	0.000	0.000	0.000	0.000
117	C	120	SER	0	-0.043	0.008	21.675	0.011	0.011	0.000	0.000	0.000	0.000
118	C	121	GLN	0	0.005	-0.014	24.873	-0.009	-0.009	0.000	0.000	0.000	0.000
119	C	122	TYR	0	-0.044	-0.038	26.829	0.017	0.017	0.000	0.000	0.000	0.000
120	C	123	LEU	0	0.004	0.001	27.612	-0.011	-0.011	0.000	0.000	0.000	0.000
121	C	124	CYS	0	-0.009	0.005	30.806	0.006	0.006	0.000	0.000	0.000	0.000
122	C	125	ASP	-1	-0.728	-0.841	31.384	0.057	0.057	0.000	0.000	0.000	0.000
123	C	126	ASN	0	-0.087	-0.063	33.373	0.001	0.001	0.000	0.000	0.000	0.000
124	C	127	LYS	1	0.902	0.948	28.222	-0.073	-0.073	0.000	0.000	0.000	0.000
125	C	128	PHE	0	0.028	-0.003	25.329	0.008	0.008	0.000	0.000	0.000	0.000
126	C	129	HIS	0	-0.014	-0.020	25.269	-0.015	-0.015	0.000	0.000	0.000	0.000
127	C	130	THR	0	0.007	0.018	20.042	0.019	0.019	0.000	0.000	0.000	0.000
128	C	131	GLU	-1	-0.827	-0.913	19.649	0.117	0.117	0.000	0.000	0.000	0.000
129	C	132	ALA	0	-0.002	0.007	19.426	0.007	0.007	0.000	0.000	0.000	0.000
130	C	133	LEU	0	0.056	0.016	16.508	0.029	0.029	0.000	0.000	0.000	0.000
131	C	134	ALA	0	-0.024	0.001	15.063	0.050	0.050	0.000	0.000	0.000	0.000
132	C	135	GLU	-1	-0.878	-0.917	14.288	0.330	0.330	0.000	0.000	0.000	0.000
133	C	136	LEU	0	-0.086	-0.046	11.519	0.061	0.061	0.000	0.000	0.000	0.000
134	C	137	LEU	0	-0.078	-0.031	8.769	0.074	0.074	0.000	0.000	0.000	0.000
135	C	274	ASN	0	0.056	0.009	11.632	0.014	0.014	0.000	0.000	0.000	0.000
136	C	275	VAL	0	0.029	0.017	5.700	-0.021	-0.021	0.000	0.000	0.000	0.000
137	C	276	LYS	1	1.007	0.992	6.943	0.302	0.302	0.000	0.000	0.000	0.000
138	C	277	TYR	0	0.048	0.026	7.818	-0.021	-0.021	0.000	0.000	0.000	0.000
139	C	278	VAL	0	-0.031	-0.008	9.442	0.037	0.037	0.000	0.000	0.000	0.000
140	C	279	GLN	0	0.007	0.009	4.761	0.204	0.234	-0.001	-0.002	-0.026	0.000
141	C	280	GLU	-1	-0.758	-0.847	8.500	-0.520	-0.520	0.000	0.000	0.000	0.000
142	C	281	LYS	1	0.826	0.875	10.558	0.662	0.662	0.000	0.000	0.000	0.000
143	C	282	LYS	1	0.931	0.959	10.072	1.439	1.439	0.000	0.000	0.000	0.000
144	C	283	LEU	0	-0.013	0.001	9.380	0.089	0.089	0.000	0.000	0.000	0.000
145	C	284	ILE	0	0.023	0.005	12.010	0.099	0.099	0.000	0.000	0.000	0.000
146	C	285	GLN	0	-0.035	-0.025	15.262	0.091	0.091	0.000	0.000	0.000	0.000
147	C	286	ARG	1	0.871	0.932	13.170	0.562	0.562	0.000	0.000	0.000	0.000
148	C	287	PHE	0	-0.012	-0.019	16.275	0.053	0.053	0.000	0.000	0.000	0.000
149	C	288	PHE	0	0.009	-0.008	17.952	0.039	0.039	0.000	0.000	0.000	0.000
150	C	289	ASP	-1	-0.864	-0.921	19.203	-0.389	-0.389	0.000	0.000	0.000	0.000
151	C	290	GLU	-1	-0.899	-0.917	20.150	-0.243	-0.243	0.000	0.000	0.000	0.000
152	C	291	ILE	0	-0.052	-0.026	22.727	0.026	0.026	0.000	0.000	0.000	0.000
153	C	292	SER	0	-0.091	-0.046	24.133	0.021	0.021	0.000	0.000	0.000	0.000
154	C	293	LEU	0	-0.069	-0.029	24.899	0.011	0.011	0.000	0.000	0.000	0.000
155	C	294	ASP	-1	-0.969	-0.970	27.076	-0.134	-0.134	0.000	0.000	0.000	0.000
156	C	295	SER	0	-0.032	-0.048	23.883	0.017	0.017	0.000	0.000	0.000	0.000
157	C	296	GLY	0	0.053	0.020	26.430	0.017	0.017	0.000	0.000	0.000	0.000
158	C	297	LYS	1	0.795	0.887	22.134	0.190	0.190	0.000	0.000	0.000	0.000
159	C	298	TYR	0	-0.007	-0.017	21.801	-0.030	-0.030	0.000	0.000	0.000	0.000
160	C	299	CYS	0	0.059	0.048	22.046	0.020	0.020	0.000	0.000	0.000	0.000
161	C	300	PHE	0	-0.044	0.013	21.691	-0.013	-0.013	0.000	0.000	0.000	0.000
162	C	301	GLY	0	0.138	0.069	23.442	0.012	0.012	0.000	0.000	0.000	0.000
163	C	302	VAL	0	-0.020	-0.010	24.246	-0.002	-0.002	0.000	0.000	0.000	0.000
164	C	303	VAL	0	0.032	0.009	25.527	0.006	0.006	0.000	0.000	0.000	0.000
165	C	304	ASP	-1	-0.826	-0.905	26.478	-0.071	-0.071	0.000	0.000	0.000	0.000
166	C	305	THR	0	-0.019	-0.039	20.141	-0.006	-0.006	0.000	0.000	0.000	0.000
167	C	306	MET	0	-0.069	-0.038	20.628	0.020	0.020	0.000	0.000	0.000	0.000
168	C	307	ASN	0	0.014	0.010	24.401	0.023	0.023	0.000	0.000	0.000	0.000
169	C	308	ALA	0	0.018	0.013	23.424	0.007	0.007	0.000	0.000	0.000	0.000
170	C	309	LEU	0	-0.104	-0.042	19.004	0.002	0.002	0.000	0.000	0.000	0.000
171	C	310	GLN	0	-0.038	-0.023	22.461	0.024	0.024	0.000	0.000	0.000	0.000
172	C	311	GLU	-1	-0.897	-0.951	25.592	0.006	0.006	0.000	0.000	0.000	0.000
173	C	312	GLY	0	-0.043	-0.015	25.062	-0.005	-0.005	0.000	0.000	0.000	0.000
174	C	313	ALA	0	-0.029	-0.023	20.981	0.012	0.012	0.000	0.000	0.000	0.000
175	C	314	VAL	0	0.032	0.021	17.698	-0.024	-0.024	0.000	0.000	0.000	0.000
176	C	315	GLU	-1	-0.923	-0.946	14.846	-0.378	-0.378	0.000	0.000	0.000	0.000
177	C	316	THR	0	-0.044	-0.038	11.511	-0.018	-0.018	0.000	0.000	0.000	0.000
178	C	317	LEU	0	-0.010	0.015	13.983	0.001	0.001	0.000	0.000	0.000	0.000
179	C	318	LEU	0	-0.010	-0.017	12.936	-0.064	-0.064	0.000	0.000	0.000	0.000
180	C	319	CYS	0	0.045	0.018	14.230	0.076	0.076	0.000	0.000	0.000	0.000
181	C	320	PHE	0	0.041	0.029	14.862	-0.053	-0.053	0.000	0.000	0.000	0.000
182	C	321	ALA	0	0.010	-0.003	14.211	0.051	0.051	0.000	0.000	0.000	0.000
183	C	322	ASP	-1	-0.852	-0.896	15.774	0.000	0.000	0.000	0.000	0.000	0.000
184	C	323	LEU	0	0.025	0.008	19.016	0.003	0.003	0.000	0.000	0.000	0.000
185	C	324	ASP	-1	-0.864	-0.900	20.983	0.003	0.003	0.000	0.000	0.000	0.000
186	C	325	MET	0	0.020	0.021	23.403	-0.005	-0.005	0.000	0.000	0.000	0.000
187	C	326	ILE	0	-0.039	-0.007	24.241	0.017	0.017	0.000	0.000	0.000	0.000
188	C	327	ARG	1	0.920	0.963	24.298	-0.086	-0.086	0.000	0.000	0.000	0.000
189	C	328	TYR	0	-0.021	-0.042	27.101	0.015	0.015	0.000	0.000	0.000	0.000
190	C	339	ILE	0	-0.010	-0.003	28.218	0.005	0.005	0.000	0.000	0.000	0.000
191	C	340	THR	0	-0.026	-0.021	31.522	-0.007	-0.007	0.000	0.000	0.000	0.000
192	C	341	TYR	0	0.002	-0.019	25.254	0.010	0.010	0.000	0.000	0.000	0.000
193	C	342	MET	0	0.022	0.027	29.154	-0.003	-0.003	0.000	0.000	0.000	0.000
194	C	343	THR	0	-0.039	-0.060	27.859	0.004	0.004	0.000	0.000	0.000	0.000
195	C	344	LYS	1	0.758	0.859	26.847	0.020	0.020	0.000	0.000	0.000	0.000
196	C	345	GLU	-1	-0.776	-0.842	31.542	-0.029	-0.029	0.000	0.000	0.000	0.000
197	C	346	GLN	0	0.009	-0.023	31.933	0.001	0.001	0.000	0.000	0.000	0.000
198	C	347	GLU	-1	-0.954	-0.979	35.716	-0.003	-0.003	0.000	0.000	0.000	0.000
199	C	348	GLU	-1	-0.988	-0.979	38.347	-0.014	-0.014	0.000	0.000	0.000	0.000
200	C	349	LYS	1	0.884	0.943	38.195	-0.003	-0.003	0.000	0.000	0.000	0.000
201	C	350	ASP	-1	-0.852	-0.923	40.233	0.010	0.010	0.000	0.000	0.000	0.000
202	C	351	SER	0	-0.069	-0.032	36.822	0.000	0.000	0.000	0.000	0.000	0.000
203	C	369	SER	0	-0.024	-0.010	28.146	-0.001	-0.001	0.000	0.000	0.000	0.000
204	C	370	SER	0	0.039	0.033	29.103	-0.010	-0.010	0.000	0.000	0.000	0.000
205	C	371	MET	0	-0.015	0.019	22.548	0.007	0.007	0.000	0.000	0.000	0.000
206	C	372	LEU	0	0.081	0.042	21.554	-0.018	-0.018	0.000	0.000	0.000	0.000
207	C	373	LEU	0	0.009	0.001	20.939	0.022	0.022	0.000	0.000	0.000	0.000
208	C	374	SER	0	0.021	-0.007	17.381	0.019	0.019	0.000	0.000	0.000	0.000
209	C	375	GLU	-1	-0.949	-0.984	17.062	0.195	0.195	0.000	0.000	0.000	0.000
210	C	376	TRP	0	0.021	-0.009	18.231	0.039	0.039	0.000	0.000	0.000	0.000
211	C	377	LEU	0	0.044	0.017	16.837	0.026	0.026	0.000	0.000	0.000	0.000
212	C	378	ALA	0	-0.029	-0.020	13.845	0.021	0.021	0.000	0.000	0.000	0.000
213	C	379	GLU	-1	-0.911	-0.956	14.466	0.575	0.575	0.000	0.000	0.000	0.000
214	C	380	HIS	1	0.847	0.928	17.101	-0.213	-0.213	0.000	0.000	0.000	0.000
215	C	381	TYR	0	-0.029	-0.013	10.382	-0.028	-0.028	0.000	0.000	0.000	0.000
216	C	382	LYS	1	0.848	0.898	11.108	-0.824	-0.824	0.000	0.000	0.000	0.000
217	C	383	ASP	-1	-0.965	-0.978	15.808	0.269	0.269	0.000	0.000	0.000	0.000
218	C	384	TYR	0	-0.005	-0.018	18.293	-0.019	-0.019	0.000	0.000	0.000	0.000
219	C	385	GLY	0	-0.050	0.000	17.494	-0.039	-0.039	0.000	0.000	0.000	0.000
220	C	386	ALA	0	-0.013	0.006	14.628	0.008	0.008	0.000	0.000	0.000	0.000
221	C	387	ASN	0	-0.089	-0.039	10.301	0.152	0.152	0.000	0.000	0.000	0.000
222	C	388	LEU	0	0.012	-0.004	10.791	-0.045	-0.045	0.000	0.000	0.000	0.000
223	C	389	GLU	-1	-0.931	-0.963	6.707	-1.918	-1.918	0.000	0.000	0.000	0.000
224	C	390	PHE	0	-0.029	-0.013	9.947	0.101	0.101	0.000	0.000	0.000	0.000
225	C	391	VAL	0	-0.014	-0.006	10.675	-0.161	-0.161	0.000	0.000	0.000	0.000
226	C	392	SER	0	-0.023	-0.033	12.968	0.135	0.135	0.000	0.000	0.000	0.000
227	C	393	ASP	-1	-0.865	-0.930	15.334	-0.259	-0.259	0.000	0.000	0.000	0.000
228	C	394	ARG	1	0.827	0.908	16.125	0.247	0.247	0.000	0.000	0.000	0.000
229	C	395	SER	0	-0.030	-0.033	15.344	0.033	0.033	0.000	0.000	0.000	0.000
230	C	396	GLN	0	-0.003	0.001	17.891	0.012	0.012	0.000	0.000	0.000	0.000
231	C	397	GLU	-1	-0.723	-0.845	16.849	-0.479	-0.479	0.000	0.000	0.000	0.000
232	C	398	GLY	0	0.061	0.040	17.429	0.026	0.026	0.000	0.000	0.000	0.000
233	C	399	MET	0	0.007	-0.007	18.000	0.043	0.043	0.000	0.000	0.000	0.000
234	C	400	GLN	0	-0.033	-0.011	21.566	0.012	0.012	0.000	0.000	0.000	0.000
235	C	401	PHE	0	0.003	-0.004	17.339	0.014	0.014	0.000	0.000	0.000	0.000
236	C	402	VAL	0	-0.009	-0.010	19.389	0.022	0.022	0.000	0.000	0.000	0.000
237	C	403	LYS	1	0.889	0.938	21.905	0.155	0.155	0.000	0.000	0.000	0.000
238	C	404	GLY	0	-0.029	-0.009	24.432	0.016	0.016	0.000	0.000	0.000	0.000
239	C	405	PHE	0	0.003	-0.002	22.053	0.003	0.003	0.000	0.000	0.000	0.000
240	C	406	GLY	0	0.026	0.018	23.079	-0.002	-0.002	0.000	0.000	0.000	0.000
241	C	407	GLY	0	-0.033	-0.004	20.453	0.015	0.015	0.000	0.000	0.000	0.000
242	C	408	ILE	0	-0.037	-0.036	19.141	-0.009	-0.009	0.000	0.000	0.000	0.000
243	C	409	GLY	0	-0.042	-0.023	18.716	0.014	0.014	0.000	0.000	0.000	0.000
244	C	410	ALA	0	0.056	0.015	17.440	-0.014	-0.014	0.000	0.000	0.000	0.000
245	C	411	VAL	0	0.023	0.037	15.773	0.001	0.001	0.000	0.000	0.000	0.000
246	C	412	MET	0	-0.016	-0.010	18.200	0.007	0.007	0.000	0.000	0.000	0.000
247	C	413	ARG	1	0.964	0.971	16.483	0.085	0.085	0.000	0.000	0.000	0.000
248	C	414	TYR	0	-0.053	-0.026	22.296	0.010	0.010	0.000	0.000	0.000	0.000
249	C	415	GLN	0	0.051	0.044	25.425	-0.003	-0.003	0.000	0.000	0.000	0.000
250	C	416	LEU	0	-0.013	-0.008	26.341	0.009	0.009	0.000	0.000	0.000	0.000
251	C	417	ASP	-1	-0.900	-0.956	29.300	-0.066	-0.066	0.000	0.000	0.000	0.000
252	C	418	LEU	0	-0.065	-0.029	27.187	0.002	0.002	0.000	0.000	0.000	0.000
253	C	419	SER	0	0.039	0.031	31.080	0.003	0.003	0.000	0.000	0.000	0.000
254	C	420	MET	0	-0.084	-0.039	31.975	0.005	0.005	0.000	0.000	0.000	0.000
255	C	421	LEU	0	0.052	0.001	32.916	0.001	0.001	0.000	0.000	0.000	0.000
256	C	422	ASP	-1	-0.951	-0.990	36.067	-0.028	-0.028	0.000	0.000	0.000	0.000
257	C	423	PRO	0	-0.097	-0.098	37.491	-0.004	-0.004	0.000	0.000	0.000	0.000
258	C	424	GLU	-1	-0.852	-0.954	38.206	-0.058	-0.058	0.000	0.000	0.000	0.000
259	C	425	SER	0	-0.134	0.083	40.624	0.001	0.001	0.000	0.000	0.000	0.000
260	C	426	ASP	-1	-0.912	-0.941	43.321	-0.032	-0.032	0.000	0.000	0.000	0.000
261	C	427	GLU	-1	-1.016	-1.045	44.581	-0.018	-0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:4:THR)