FMO DATABASE

FMODB ID: 3J61L

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	261
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3290849.275479
FMO2-HF: Nuclear repulsion	3184135.628769
FMO2-HF: Total energy	-106713.646711
FMO2-MP2: Total energy	-107018.446087

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.
-7.693	-4.024	2.495	-2.063	-4.1	0.007

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 : -0.064 / q_NPA : -0.055

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	-0.822	-0.910	3.812	-1.245	0.719	-0.003	-0.816	-1.146	0.000
4	C	7	LYS	1	0.964	0.992	2.512	-5.620	-4.568	2.477	-1.064	-2.464	0.007
5	C	8	ALA	0	0.019	-0.003	3.349	-1.594	-1.121	0.022	-0.141	-0.354	0.000
6	C	9	ILE	0	0.067	0.042	4.811	-0.200	-0.143	-0.001	-0.010	-0.046	0.000
7	C	10	GLU	-1	-0.873	-0.945	7.394	0.935	0.935	0.000	0.000	0.000	0.000
8	C	11	ILE	0	-0.073	-0.035	5.143	-0.279	-0.279	0.000	0.000	0.000	0.000
9	C	12	TRP	0	-0.002	0.010	8.879	-0.215	-0.215	0.000	0.000	0.000	0.000
10	C	13	LYS	1	1.003	1.004	10.799	-0.690	-0.690	0.000	0.000	0.000	0.000
11	C	14	ILE	0	0.004	0.012	11.803	-0.080	-0.080	0.000	0.000	0.000	0.000
12	C	15	ARG	1	0.853	0.902	12.771	0.006	0.006	0.000	0.000	0.000	0.000
13	C	16	ARG	1	0.864	0.941	14.507	-0.079	-0.079	0.000	0.000	0.000	0.000
14	C	17	LEU	0	0.038	0.033	16.749	-0.028	-0.028	0.000	0.000	0.000	0.000
15	C	18	VAL	0	-0.002	-0.013	16.603	-0.035	-0.035	0.000	0.000	0.000	0.000
16	C	19	LYS	1	0.903	0.968	18.827	-0.006	-0.006	0.000	0.000	0.000	0.000
17	C	20	GLN	0	-0.014	-0.023	20.535	0.007	0.007	0.000	0.000	0.000	0.000
18	C	21	LEU	0	-0.014	-0.007	21.478	-0.007	-0.007	0.000	0.000	0.000	0.000
19	C	22	ILE	0	-0.019	-0.006	21.945	-0.008	-0.008	0.000	0.000	0.000	0.000
20	C	23	ASN	0	-0.085	-0.025	24.923	-0.014	-0.014	0.000	0.000	0.000	0.000
21	C	24	CYS	0	-0.075	-0.003	26.736	-0.003	-0.003	0.000	0.000	0.000	0.000
22	C	25	HIS	0	0.012	-0.012	29.213	0.000	0.000	0.000	0.000	0.000	0.000
23	C	26	GLY	0	0.069	0.019	32.011	-0.001	-0.001	0.000	0.000	0.000	0.000
24	C	27	ASN	0	-0.021	-0.019	34.771	0.000	0.000	0.000	0.000	0.000	0.000
25	C	28	GLY	0	-0.021	-0.006	38.175	0.002	0.002	0.000	0.000	0.000	0.000
26	C	29	THR	0	-0.051	-0.063	36.130	0.002	0.002	0.000	0.000	0.000	0.000
27	C	30	SER	0	0.002	0.005	35.468	0.000	0.000	0.000	0.000	0.000	0.000
28	C	31	MET	0	-0.077	0.017	30.193	0.003	0.003	0.000	0.000	0.000	0.000
29	C	32	ILE	0	-0.010	0.006	29.888	0.000	0.000	0.000	0.000	0.000	0.000
30	C	33	THR	0	-0.012	-0.001	25.799	0.007	0.007	0.000	0.000	0.000	0.000
31	C	34	LEU	0	-0.024	-0.019	26.043	-0.013	-0.013	0.000	0.000	0.000	0.000
32	C	35	ILE	0	0.003	-0.002	21.064	0.022	0.022	0.000	0.000	0.000	0.000
33	C	36	ILE	0	-0.024	-0.011	23.266	-0.024	-0.024	0.000	0.000	0.000	0.000
34	C	37	PRO	0	0.035	0.031	20.695	0.035	0.035	0.000	0.000	0.000	0.000
35	C	38	PRO	0	0.063	0.038	18.426	-0.010	-0.010	0.000	0.000	0.000	0.000
36	C	39	GLY	0	-0.059	-0.015	21.364	-0.025	-0.025	0.000	0.000	0.000	0.000
37	C	40	GLU	-1	-0.835	-0.905	24.309	0.175	0.175	0.000	0.000	0.000	0.000
38	C	41	GLN	0	-0.037	-0.023	26.774	0.003	0.003	0.000	0.000	0.000	0.000
39	C	42	ILE	0	0.067	0.035	27.398	-0.009	-0.009	0.000	0.000	0.000	0.000
40	C	43	SER	0	-0.064	-0.045	29.911	-0.007	-0.007	0.000	0.000	0.000	0.000
41	C	44	ARG	1	0.895	0.950	29.198	-0.180	-0.180	0.000	0.000	0.000	0.000
42	C	45	TYR	0	0.101	0.023	27.596	-0.007	-0.007	0.000	0.000	0.000	0.000
43	C	46	SER	0	0.008	0.007	32.071	-0.012	-0.012	0.000	0.000	0.000	0.000
44	C	47	ASN	0	-0.102	-0.066	34.141	-0.005	-0.005	0.000	0.000	0.000	0.000
45	C	48	MET	0	0.123	0.093	32.201	-0.007	-0.007	0.000	0.000	0.000	0.000
46	C	49	LEU	0	0.019	0.003	32.180	-0.008	-0.008	0.000	0.000	0.000	0.000
47	C	50	ALA	0	-0.064	-0.038	36.196	-0.007	-0.007	0.000	0.000	0.000	0.000
48	C	51	GLU	-1	-0.898	-0.946	39.130	0.094	0.094	0.000	0.000	0.000	0.000
49	C	52	GLU	-1	-0.925	-0.968	35.925	0.089	0.089	0.000	0.000	0.000	0.000
50	C	53	TYR	0	-0.063	-0.023	39.251	-0.007	-0.007	0.000	0.000	0.000	0.000
51	C	54	GLY	0	-0.015	-0.007	41.165	-0.005	-0.005	0.000	0.000	0.000	0.000
52	C	55	THR	0	0.018	0.007	41.472	-0.006	-0.006	0.000	0.000	0.000	0.000
53	C	56	ALA	0	0.011	0.009	40.426	-0.005	-0.005	0.000	0.000	0.000	0.000
54	C	57	SER	0	-0.028	-0.011	42.523	-0.005	-0.005	0.000	0.000	0.000	0.000
55	C	58	ASN	0	-0.021	0.007	45.882	-0.005	-0.005	0.000	0.000	0.000	0.000
56	C	59	ILE	0	0.087	0.042	42.128	-0.001	-0.001	0.000	0.000	0.000	0.000
57	C	60	LYS	1	0.930	0.963	46.676	-0.046	-0.046	0.000	0.000	0.000	0.000
58	C	61	SER	0	0.023	0.009	45.777	-0.001	-0.001	0.000	0.000	0.000	0.000
59	C	62	ARG	1	0.993	0.999	46.448	-0.046	-0.046	0.000	0.000	0.000	0.000
60	C	63	VAL	0	0.009	-0.002	44.583	0.003	0.003	0.000	0.000	0.000	0.000
61	C	64	ASN	0	0.093	0.047	41.079	0.004	0.004	0.000	0.000	0.000	0.000
62	C	65	ARG	1	0.797	0.891	42.151	-0.057	-0.057	0.000	0.000	0.000	0.000
63	C	66	LEU	0	-0.018	-0.025	42.726	0.003	0.003	0.000	0.000	0.000	0.000
64	C	67	SER	0	0.040	0.028	38.674	0.003	0.003	0.000	0.000	0.000	0.000
65	C	68	VAL	0	0.060	0.023	37.871	0.006	0.006	0.000	0.000	0.000	0.000
66	C	69	LEU	0	-0.031	-0.009	38.532	0.006	0.006	0.000	0.000	0.000	0.000
67	C	70	SER	0	0.048	0.014	39.610	0.009	0.009	0.000	0.000	0.000	0.000
68	C	71	ALA	0	0.071	0.057	34.695	0.007	0.007	0.000	0.000	0.000	0.000
69	C	72	ILE	0	0.050	0.024	34.685	0.011	0.011	0.000	0.000	0.000	0.000
70	C	73	THR	0	-0.031	-0.017	35.720	0.007	0.007	0.000	0.000	0.000	0.000
71	C	74	SER	0	-0.056	-0.035	34.134	0.003	0.003	0.000	0.000	0.000	0.000
72	C	75	THR	0	0.030	0.020	30.067	0.011	0.011	0.000	0.000	0.000	0.000
73	C	76	ARG	1	0.943	0.980	31.931	-0.114	-0.114	0.000	0.000	0.000	0.000
74	C	77	GLU	-1	-0.921	-0.983	33.508	0.132	0.132	0.000	0.000	0.000	0.000
75	C	78	ARG	1	0.901	0.984	27.710	-0.208	-0.208	0.000	0.000	0.000	0.000
76	C	79	LEU	0	0.008	-0.009	28.033	0.013	0.013	0.000	0.000	0.000	0.000
77	C	80	LYS	1	0.805	0.893	30.047	-0.126	-0.126	0.000	0.000	0.000	0.000
78	C	81	LEU	0	-0.023	0.007	29.956	-0.002	-0.002	0.000	0.000	0.000	0.000
79	C	82	TYR	0	-0.070	-0.050	24.163	0.018	0.018	0.000	0.000	0.000	0.000
80	C	83	ASN	0	0.035	-0.004	28.197	-0.019	-0.019	0.000	0.000	0.000	0.000
81	C	84	LYS	1	0.880	0.923	24.935	-0.269	-0.269	0.000	0.000	0.000	0.000
82	C	85	VAL	0	-0.025	-0.009	22.093	0.006	0.006	0.000	0.000	0.000	0.000
83	C	86	PRO	0	-0.023	0.021	20.302	-0.004	-0.004	0.000	0.000	0.000	0.000
84	C	87	ASP	-1	-0.884	-0.953	17.288	0.555	0.555	0.000	0.000	0.000	0.000
85	C	88	ASN	0	-0.061	-0.046	15.695	0.000	0.000	0.000	0.000	0.000	0.000
86	C	89	GLY	0	0.057	-0.012	16.633	0.073	0.073	0.000	0.000	0.000	0.000
87	C	90	LEU	0	-0.004	0.009	18.854	-0.004	-0.004	0.000	0.000	0.000	0.000
88	C	91	VAL	0	-0.028	0.004	18.786	-0.031	-0.031	0.000	0.000	0.000	0.000
89	C	92	ILE	0	0.010	-0.004	21.945	0.002	0.002	0.000	0.000	0.000	0.000
90	C	93	TYR	0	-0.054	-0.029	21.078	-0.010	-0.010	0.000	0.000	0.000	0.000
91	C	94	CYS	0	-0.059	-0.027	26.105	-0.003	-0.003	0.000	0.000	0.000	0.000
92	C	95	GLY	0	0.081	0.037	29.679	-0.008	-0.008	0.000	0.000	0.000	0.000
93	C	96	GLU	-1	-0.961	-0.976	32.063	0.085	0.085	0.000	0.000	0.000	0.000
94	C	97	VAL	0	-0.015	0.003	30.494	-0.005	-0.005	0.000	0.000	0.000	0.000
95	C	98	ILE	0	-0.020	-0.024	33.547	-0.001	-0.001	0.000	0.000	0.000	0.000
96	C	99	MET	0	-0.013	-0.003	31.883	0.003	0.003	0.000	0.000	0.000	0.000
97	C	100	GLU	-1	-0.872	-0.932	35.544	0.024	0.024	0.000	0.000	0.000	0.000
98	C	101	GLY	0	0.010	0.007	37.389	0.004	0.004	0.000	0.000	0.000	0.000
99	C	102	ASN	0	-0.081	-0.054	39.976	0.001	0.001	0.000	0.000	0.000	0.000
100	C	103	LYS	1	0.920	0.965	39.677	-0.039	-0.039	0.000	0.000	0.000	0.000
101	C	104	THR	0	-0.005	0.012	36.892	0.001	0.001	0.000	0.000	0.000	0.000
102	C	105	ARG	1	1.015	1.000	27.739	-0.114	-0.114	0.000	0.000	0.000	0.000
103	C	106	LYS	1	0.847	0.907	33.230	-0.102	-0.102	0.000	0.000	0.000	0.000
104	C	107	LEU	0	-0.059	-0.020	26.607	0.005	0.005	0.000	0.000	0.000	0.000
105	C	108	ASN	0	0.008	-0.024	28.682	0.008	0.008	0.000	0.000	0.000	0.000
106	C	109	ILE	0	0.014	0.014	21.892	0.004	0.004	0.000	0.000	0.000	0.000
107	C	110	ASP	-1	-0.837	-0.911	23.619	0.268	0.268	0.000	0.000	0.000	0.000
108	C	111	PHE	0	0.019	0.018	16.171	-0.001	-0.001	0.000	0.000	0.000	0.000
109	C	112	GLU	-1	-0.834	-0.936	16.581	0.603	0.603	0.000	0.000	0.000	0.000
110	C	113	PRO	0	-0.057	-0.014	14.772	0.057	0.057	0.000	0.000	0.000	0.000
111	C	114	PHE	0	0.045	0.006	10.185	0.229	0.229	0.000	0.000	0.000	0.000
112	C	115	LYS	1	0.896	0.949	11.802	-0.702	-0.702	0.000	0.000	0.000	0.000
113	C	116	PRO	0	0.023	0.044	14.332	-0.011	-0.011	0.000	0.000	0.000	0.000
114	C	117	ILE	0	0.018	-0.009	14.046	-0.052	-0.052	0.000	0.000	0.000	0.000
115	C	118	ASN	0	-0.033	-0.014	17.724	-0.029	-0.029	0.000	0.000	0.000	0.000
116	C	119	THR	0	-0.005	-0.010	18.809	-0.045	-0.045	0.000	0.000	0.000	0.000
117	C	120	SER	0	0.015	0.023	21.717	0.017	0.017	0.000	0.000	0.000	0.000
118	C	121	GLN	0	-0.064	-0.043	24.877	-0.009	-0.009	0.000	0.000	0.000	0.000
119	C	122	TYR	0	0.047	0.030	26.847	0.015	0.015	0.000	0.000	0.000	0.000
120	C	123	LEU	0	0.008	0.002	27.470	-0.011	-0.011	0.000	0.000	0.000	0.000
121	C	124	CYS	0	-0.040	-0.007	30.822	0.005	0.005	0.000	0.000	0.000	0.000
122	C	125	ASP	-1	-0.759	-0.858	31.440	0.058	0.058	0.000	0.000	0.000	0.000
123	C	126	ASN	0	-0.070	-0.056	33.385	0.003	0.003	0.000	0.000	0.000	0.000
124	C	127	LYS	1	0.975	0.981	27.852	-0.071	-0.071	0.000	0.000	0.000	0.000
125	C	128	PHE	0	0.040	-0.001	25.335	0.009	0.009	0.000	0.000	0.000	0.000
126	C	129	HIS	0	0.003	0.007	25.280	-0.015	-0.015	0.000	0.000	0.000	0.000
127	C	130	THR	0	0.010	0.017	20.063	0.018	0.018	0.000	0.000	0.000	0.000
128	C	131	GLU	-1	-0.874	-0.950	19.660	0.120	0.120	0.000	0.000	0.000	0.000
129	C	132	ALA	0	0.001	0.009	19.437	0.008	0.008	0.000	0.000	0.000	0.000
130	C	133	LEU	0	0.044	0.010	16.554	0.029	0.029	0.000	0.000	0.000	0.000
131	C	134	ALA	0	-0.026	-0.012	15.076	0.050	0.050	0.000	0.000	0.000	0.000
132	C	135	GLU	-1	-0.866	-0.922	14.296	0.348	0.348	0.000	0.000	0.000	0.000
133	C	136	LEU	0	-0.078	-0.038	11.522	0.059	0.059	0.000	0.000	0.000	0.000
134	C	137	LEU	0	-0.090	-0.024	8.897	0.063	0.063	0.000	0.000	0.000	0.000
135	C	274	ASN	0	0.049	0.006	12.065	0.020	0.020	0.000	0.000	0.000	0.000
136	C	275	VAL	0	0.029	0.013	5.983	-0.025	-0.025	0.000	0.000	0.000	0.000
137	C	276	LYS	1	1.006	0.989	7.102	0.358	0.358	0.000	0.000	0.000	0.000
138	C	277	TYR	0	0.061	0.036	8.135	-0.024	-0.024	0.000	0.000	0.000	0.000
139	C	278	VAL	0	-0.042	-0.015	9.383	0.042	0.042	0.000	0.000	0.000	0.000
140	C	279	GLN	0	0.019	0.009	3.922	0.578	0.701	0.000	-0.032	-0.090	0.000
141	C	280	GLU	-1	-0.788	-0.869	8.464	-0.591	-0.591	0.000	0.000	0.000	0.000
142	C	281	LYS	1	0.865	0.918	10.526	0.670	0.670	0.000	0.000	0.000	0.000
143	C	282	LYS	1	0.928	0.959	10.172	1.357	1.357	0.000	0.000	0.000	0.000
144	C	283	LEU	0	0.001	0.006	10.000	0.094	0.094	0.000	0.000	0.000	0.000
145	C	284	ILE	0	0.017	0.001	12.081	0.107	0.107	0.000	0.000	0.000	0.000
146	C	285	GLN	0	-0.032	-0.017	15.313	0.081	0.081	0.000	0.000	0.000	0.000
147	C	286	ARG	1	0.857	0.917	12.896	0.630	0.630	0.000	0.000	0.000	0.000
148	C	287	PHE	0	-0.014	-0.016	16.312	0.057	0.057	0.000	0.000	0.000	0.000
149	C	288	PHE	0	0.002	-0.010	18.060	0.046	0.046	0.000	0.000	0.000	0.000
150	C	289	ASP	-1	-0.866	-0.923	18.949	-0.418	-0.418	0.000	0.000	0.000	0.000
151	C	290	GLU	-1	-0.900	-0.937	19.980	-0.272	-0.272	0.000	0.000	0.000	0.000
152	C	291	ILE	0	-0.049	-0.027	22.704	0.028	0.028	0.000	0.000	0.000	0.000
153	C	292	SER	0	-0.086	-0.044	24.486	0.025	0.025	0.000	0.000	0.000	0.000
154	C	293	LEU	0	-0.063	-0.030	24.170	0.012	0.012	0.000	0.000	0.000	0.000
155	C	294	ASP	-1	-0.992	-0.984	26.923	-0.142	-0.142	0.000	0.000	0.000	0.000
156	C	295	SER	0	-0.014	-0.010	23.728	0.018	0.018	0.000	0.000	0.000	0.000
157	C	296	GLY	0	0.053	0.023	26.328	0.019	0.019	0.000	0.000	0.000	0.000
158	C	297	LYS	1	0.807	0.898	21.917	0.208	0.208	0.000	0.000	0.000	0.000
159	C	298	TYR	0	-0.010	-0.036	21.958	-0.030	-0.030	0.000	0.000	0.000	0.000
160	C	299	CYS	0	0.078	0.058	22.174	0.021	0.021	0.000	0.000	0.000	0.000
161	C	300	PHE	0	-0.031	0.019	21.833	-0.015	-0.015	0.000	0.000	0.000	0.000
162	C	301	GLY	0	0.148	0.070	23.546	0.013	0.013	0.000	0.000	0.000	0.000
163	C	302	VAL	0	0.001	0.030	24.354	-0.004	-0.004	0.000	0.000	0.000	0.000
164	C	303	VAL	0	0.024	0.007	25.625	0.005	0.005	0.000	0.000	0.000	0.000
165	C	304	ASP	-1	-0.815	-0.902	26.860	-0.083	-0.083	0.000	0.000	0.000	0.000
166	C	305	THR	0	-0.062	-0.091	20.296	-0.006	-0.006	0.000	0.000	0.000	0.000
167	C	306	MET	0	-0.080	-0.042	21.156	0.020	0.020	0.000	0.000	0.000	0.000
168	C	307	ASN	0	0.034	0.023	24.543	0.022	0.022	0.000	0.000	0.000	0.000
169	C	308	ALA	0	0.026	0.018	23.519	0.007	0.007	0.000	0.000	0.000	0.000
170	C	309	LEU	0	-0.101	-0.049	19.078	0.002	0.002	0.000	0.000	0.000	0.000
171	C	310	GLN	0	-0.050	-0.029	22.630	0.022	0.022	0.000	0.000	0.000	0.000
172	C	311	GLU	-1	-0.935	-0.979	25.639	-0.005	-0.005	0.000	0.000	0.000	0.000
173	C	312	GLY	0	-0.029	0.003	24.993	-0.006	-0.006	0.000	0.000	0.000	0.000
174	C	313	ALA	0	-0.029	-0.025	20.520	0.011	0.011	0.000	0.000	0.000	0.000
175	C	314	VAL	0	0.032	0.029	17.514	-0.023	-0.023	0.000	0.000	0.000	0.000
176	C	315	GLU	-1	-0.942	-0.935	14.438	-0.413	-0.413	0.000	0.000	0.000	0.000
177	C	316	THR	0	-0.018	-0.025	11.804	-0.030	-0.030	0.000	0.000	0.000	0.000
178	C	317	LEU	0	-0.021	0.009	14.158	0.004	0.004	0.000	0.000	0.000	0.000
179	C	318	LEU	0	-0.012	-0.017	13.115	-0.067	-0.067	0.000	0.000	0.000	0.000
180	C	319	CYS	0	0.045	0.022	14.301	0.083	0.083	0.000	0.000	0.000	0.000
181	C	320	PHE	0	0.020	0.023	14.889	-0.055	-0.055	0.000	0.000	0.000	0.000
182	C	321	ALA	0	0.024	-0.009	14.194	0.054	0.054	0.000	0.000	0.000	0.000
183	C	322	ASP	-1	-0.923	-0.959	15.765	-0.043	-0.043	0.000	0.000	0.000	0.000
184	C	323	LEU	0	0.023	0.004	19.008	0.004	0.004	0.000	0.000	0.000	0.000
185	C	324	ASP	-1	-0.925	-0.955	20.975	-0.009	-0.009	0.000	0.000	0.000	0.000
186	C	325	MET	0	0.023	0.019	23.430	-0.003	-0.003	0.000	0.000	0.000	0.000
187	C	326	ILE	0	-0.042	-0.006	24.239	0.017	0.017	0.000	0.000	0.000	0.000
188	C	327	ARG	1	0.924	0.960	24.481	-0.080	-0.080	0.000	0.000	0.000	0.000
189	C	328	TYR	0	0.027	0.008	27.101	0.018	0.018	0.000	0.000	0.000	0.000
190	C	339	ILE	0	-0.043	-0.034	28.254	0.003	0.003	0.000	0.000	0.000	0.000
191	C	340	THR	0	0.016	0.011	31.522	-0.007	-0.007	0.000	0.000	0.000	0.000
192	C	341	TYR	0	-0.023	-0.023	25.398	0.006	0.006	0.000	0.000	0.000	0.000
193	C	342	MET	0	0.035	0.039	29.142	-0.003	-0.003	0.000	0.000	0.000	0.000
194	C	343	THR	0	0.008	-0.007	28.128	0.004	0.004	0.000	0.000	0.000	0.000
195	C	344	LYS	1	0.858	0.935	27.103	0.028	0.028	0.000	0.000	0.000	0.000
196	C	345	GLU	-1	-0.854	-0.905	31.537	-0.035	-0.035	0.000	0.000	0.000	0.000
197	C	346	GLN	0	-0.007	-0.032	31.649	-0.001	-0.001	0.000	0.000	0.000	0.000
198	C	347	GLU	-1	-0.951	-0.979	35.713	-0.009	-0.009	0.000	0.000	0.000	0.000
199	C	348	GLU	-1	-0.963	-0.970	38.228	-0.021	-0.021	0.000	0.000	0.000	0.000
200	C	349	LYS	1	0.925	0.967	38.301	0.007	0.007	0.000	0.000	0.000	0.000
201	C	350	ASP	-1	-0.885	-0.931	40.229	0.008	0.008	0.000	0.000	0.000	0.000
202	C	351	SER	0	-0.087	-0.051	36.945	0.001	0.001	0.000	0.000	0.000	0.000
203	C	369	SER	0	-0.032	-0.029	27.657	0.001	0.001	0.000	0.000	0.000	0.000
204	C	370	SER	0	0.018	0.004	29.039	-0.009	-0.009	0.000	0.000	0.000	0.000
205	C	371	MET	0	-0.016	0.017	22.571	0.009	0.009	0.000	0.000	0.000	0.000
206	C	372	LEU	0	0.073	0.038	21.613	-0.017	-0.017	0.000	0.000	0.000	0.000
207	C	373	LEU	0	0.012	0.008	20.799	0.022	0.022	0.000	0.000	0.000	0.000
208	C	374	SER	0	0.048	-0.002	17.781	0.009	0.009	0.000	0.000	0.000	0.000
209	C	375	GLU	-1	-0.992	-0.999	17.062	0.198	0.198	0.000	0.000	0.000	0.000
210	C	376	TRP	0	0.001	-0.012	18.237	0.039	0.039	0.000	0.000	0.000	0.000
211	C	377	LEU	0	0.038	0.005	16.861	0.026	0.026	0.000	0.000	0.000	0.000
212	C	378	ALA	0	-0.028	-0.021	13.789	0.020	0.020	0.000	0.000	0.000	0.000
213	C	379	GLU	-1	-0.949	-0.978	14.473	0.528	0.528	0.000	0.000	0.000	0.000
214	C	380	HIS	1	0.857	0.939	17.101	-0.190	-0.190	0.000	0.000	0.000	0.000
215	C	381	TYR	0	0.004	0.017	10.210	0.019	0.019	0.000	0.000	0.000	0.000
216	C	382	LYS	1	0.919	0.963	11.883	-0.651	-0.651	0.000	0.000	0.000	0.000
217	C	383	ASP	-1	-0.986	-0.986	15.756	0.250	0.250	0.000	0.000	0.000	0.000
218	C	384	TYR	0	-0.001	-0.013	18.246	-0.018	-0.018	0.000	0.000	0.000	0.000
219	C	385	GLY	0	-0.059	-0.006	17.189	-0.039	-0.039	0.000	0.000	0.000	0.000
220	C	386	ALA	0	-0.016	-0.003	14.695	0.006	0.006	0.000	0.000	0.000	0.000
221	C	387	ASN	0	-0.044	-0.011	10.326	0.185	0.185	0.000	0.000	0.000	0.000
222	C	388	LEU	0	0.000	-0.009	10.880	-0.044	-0.044	0.000	0.000	0.000	0.000
223	C	389	GLU	-1	-0.931	-0.956	7.130	-1.892	-1.892	0.000	0.000	0.000	0.000
224	C	390	PHE	0	-0.045	-0.030	9.952	0.110	0.110	0.000	0.000	0.000	0.000
225	C	391	VAL	0	-0.002	0.000	10.659	-0.159	-0.159	0.000	0.000	0.000	0.000
226	C	392	SER	0	-0.031	-0.045	12.949	0.145	0.145	0.000	0.000	0.000	0.000
227	C	393	ASP	-1	-0.864	-0.929	15.263	-0.271	-0.271	0.000	0.000	0.000	0.000
228	C	394	ARG	1	0.838	0.920	15.992	0.267	0.267	0.000	0.000	0.000	0.000
229	C	395	SER	0	-0.024	-0.006	15.459	0.025	0.025	0.000	0.000	0.000	0.000
230	C	396	GLN	0	0.006	0.000	17.800	0.005	0.005	0.000	0.000	0.000	0.000
231	C	397	GLU	-1	-0.743	-0.888	16.813	-0.492	-0.492	0.000	0.000	0.000	0.000
232	C	398	GLY	0	0.057	0.035	17.407	0.026	0.026	0.000	0.000	0.000	0.000
233	C	399	MET	0	0.034	0.006	17.965	0.041	0.041	0.000	0.000	0.000	0.000
234	C	400	GLN	0	-0.059	-0.019	21.413	0.015	0.015	0.000	0.000	0.000	0.000
235	C	401	PHE	0	-0.001	-0.009	17.416	0.016	0.016	0.000	0.000	0.000	0.000
236	C	402	VAL	0	-0.001	-0.005	19.609	0.021	0.021	0.000	0.000	0.000	0.000
237	C	403	LYS	1	0.887	0.933	21.904	0.163	0.163	0.000	0.000	0.000	0.000
238	C	404	GLY	0	-0.035	-0.011	24.444	0.017	0.017	0.000	0.000	0.000	0.000
239	C	405	PHE	0	0.010	0.004	22.082	0.002	0.002	0.000	0.000	0.000	0.000
240	C	406	GLY	0	0.022	0.016	23.137	-0.003	-0.003	0.000	0.000	0.000	0.000
241	C	407	GLY	0	-0.032	-0.001	20.479	0.016	0.016	0.000	0.000	0.000	0.000
242	C	408	ILE	0	-0.032	-0.033	19.208	-0.011	-0.011	0.000	0.000	0.000	0.000
243	C	409	GLY	0	-0.033	-0.026	18.807	0.016	0.016	0.000	0.000	0.000	0.000
244	C	410	ALA	0	0.042	0.004	17.584	-0.017	-0.017	0.000	0.000	0.000	0.000
245	C	411	VAL	0	0.030	0.038	15.627	0.003	0.003	0.000	0.000	0.000	0.000
246	C	412	MET	0	-0.018	0.012	18.052	0.004	0.004	0.000	0.000	0.000	0.000
247	C	413	ARG	1	0.963	0.966	16.367	0.099	0.099	0.000	0.000	0.000	0.000
248	C	414	TYR	0	-0.078	-0.049	21.768	0.009	0.009	0.000	0.000	0.000	0.000
249	C	415	GLN	0	0.046	0.031	24.941	-0.002	-0.002	0.000	0.000	0.000	0.000
250	C	416	LEU	0	-0.029	-0.009	25.959	0.009	0.009	0.000	0.000	0.000	0.000
251	C	417	ASP	-1	-0.856	-0.941	29.160	-0.079	-0.079	0.000	0.000	0.000	0.000
252	C	418	LEU	0	-0.077	-0.029	27.704	0.003	0.003	0.000	0.000	0.000	0.000
253	C	419	SER	0	0.032	0.031	31.246	0.004	0.004	0.000	0.000	0.000	0.000
254	C	420	MET	0	-0.015	-0.028	31.994	0.006	0.006	0.000	0.000	0.000	0.000
255	C	421	LEU	0	-0.040	-0.040	33.066	0.000	0.000	0.000	0.000	0.000	0.000
256	C	422	ASP	-1	-0.947	-0.981	36.212	-0.032	-0.032	0.000	0.000	0.000	0.000
257	C	423	PRO	0	-0.074	-0.102	37.625	-0.004	-0.004	0.000	0.000	0.000	0.000
258	C	424	GLU	-1	-0.851	-0.938	38.336	-0.065	-0.065	0.000	0.000	0.000	0.000
259	C	425	SER	0	-0.189	0.241	40.766	0.001	0.001	0.000	0.000	0.000	0.000
260	C	426	ASP	-1	-0.876	-1.100	43.462	-0.038	-0.038	0.000	0.000	0.000	0.000
261	C	427	GLU	-1	-1.009	-1.052	44.389	-0.024	-0.024	0.000	0.000	0.000	0.000

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