FMO DATABASE

FMODB ID: 2JY4R

Calculation Name: 4K3W-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 4K3W

Chain ID: A

ChEMBL ID:
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UniProt ID: A1U4G2

Base Structure: X-ray

Registration Date: 2023-09-20

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	265
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3156190.091973
FMO2-HF: Nuclear repulsion	3055217.214035
FMO2-HF: Total energy	-100972.877938
FMO2-MP2: Total energy	-101260.071726

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:7:CYS)

Summations of interaction energy for fragment #1(A:7:CYS)

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.
-5.869	1.287	5.674	-4.767	-8.065	-0.022

Interaction energy analysis for fragmet #1(A:7:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.045 / q_NPA : -0.014

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	9	THR	0	-0.121	-0.091	3.437	1.189	3.470	-0.003	-1.168	-1.110	0.005
4	A	10	LEU	0	-0.046	-0.025	2.286	1.573	2.667	0.945	-0.522	-1.517	0.001
5	A	11	ILE	0	-0.017	0.000	2.820	-3.624	-2.808	0.943	-0.693	-1.067	-0.008
6	A	12	LEU	0	-0.003	-0.008	3.448	-0.279	0.501	0.716	-0.318	-1.178	0.002
7	A	13	GLU	-1	-0.877	-0.936	6.176	-0.237	-0.237	0.000	0.000	0.000	0.000
8	A	14	LYS	1	0.841	0.926	9.760	-1.100	-1.100	0.000	0.000	0.000	0.000
9	A	15	GLN	0	0.023	0.012	11.974	-0.192	-0.192	0.000	0.000	0.000	0.000
10	A	16	GLY	0	0.036	0.020	15.475	-0.031	-0.031	0.000	0.000	0.000	0.000
11	A	17	PRO	0	0.011	0.006	16.551	0.104	0.104	0.000	0.000	0.000	0.000
12	A	18	THR	0	-0.024	-0.013	15.225	0.026	0.026	0.000	0.000	0.000	0.000
13	A	19	LEU	0	0.022	0.004	7.431	0.037	0.037	0.000	0.000	0.000	0.000
14	A	20	VAL	0	0.019	0.020	11.209	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	21	ILE	0	-0.005	-0.011	6.280	0.366	0.366	0.000	0.000	0.000	0.000
16	A	22	THR	0	0.002	0.007	8.014	-0.223	-0.223	0.000	0.000	0.000	0.000
17	A	23	ILE	0	-0.009	-0.017	6.825	-0.447	-0.447	0.000	0.000	0.000	0.000
18	A	24	ASN	0	-0.014	-0.014	5.978	0.742	0.742	0.000	0.000	0.000	0.000
19	A	25	ARG	1	0.862	0.923	7.949	0.890	0.890	0.000	0.000	0.000	0.000
20	A	26	PRO	0	0.030	0.022	10.526	0.277	0.277	0.000	0.000	0.000	0.000
21	A	27	ASP	-1	-0.884	-0.947	12.496	-1.241	-1.241	0.000	0.000	0.000	0.000
22	A	28	VAL	0	-0.059	-0.028	13.522	0.132	0.132	0.000	0.000	0.000	0.000
23	A	29	ARG	1	0.834	0.906	15.877	0.455	0.455	0.000	0.000	0.000	0.000
24	A	30	ASN	0	0.028	0.003	11.324	-0.067	-0.067	0.000	0.000	0.000	0.000
25	A	31	ALA	0	-0.027	-0.005	12.905	0.116	0.116	0.000	0.000	0.000	0.000
26	A	32	MET	0	0.031	0.007	11.380	-0.129	-0.129	0.000	0.000	0.000	0.000
27	A	33	SER	0	0.013	-0.005	10.060	0.096	0.096	0.000	0.000	0.000	0.000
28	A	34	LEU	0	-0.010	-0.023	11.182	0.096	0.096	0.000	0.000	0.000	0.000
29	A	35	GLN	0	-0.028	0.002	5.744	0.686	0.686	0.000	0.000	0.000	0.000
30	A	36	MET	0	0.033	0.039	6.782	0.328	0.328	0.000	0.000	0.000	0.000
31	A	37	VAL	0	-0.017	-0.004	7.860	0.544	0.544	0.000	0.000	0.000	0.000
32	A	38	ALA	0	0.028	0.011	8.033	0.285	0.285	0.000	0.000	0.000	0.000
33	A	39	GLU	-1	-0.760	-0.857	2.603	-8.404	-6.705	2.342	-1.802	-2.239	-0.022
34	A	40	LEU	0	0.012	-0.004	5.543	1.358	1.358	0.000	0.000	0.000	0.000
35	A	41	SER	0	-0.030	-0.024	7.904	0.180	0.180	0.000	0.000	0.000	0.000
36	A	42	THR	0	0.003	-0.003	6.327	-0.288	-0.288	0.000	0.000	0.000	0.000
37	A	43	ILE	0	0.001	-0.001	3.099	-0.959	-0.473	0.731	-0.264	-0.954	0.000
38	A	44	PHE	0	0.010	-0.017	6.826	-0.605	-0.605	0.000	0.000	0.000	0.000
39	A	45	SER	0	-0.059	-0.031	10.078	-0.498	-0.498	0.000	0.000	0.000	0.000
40	A	46	GLU	-1	-0.959	-0.975	8.261	1.954	1.954	0.000	0.000	0.000	0.000
41	A	47	ILE	0	-0.040	-0.025	9.090	-0.321	-0.321	0.000	0.000	0.000	0.000
42	A	48	GLU	-1	-0.774	-0.831	11.776	0.737	0.737	0.000	0.000	0.000	0.000
43	A	49	ASN	0	-0.028	-0.032	14.924	-0.235	-0.235	0.000	0.000	0.000	0.000
44	A	50	ASP	-1	-0.773	-0.847	13.907	1.139	1.139	0.000	0.000	0.000	0.000
45	A	51	ILE	0	-0.028	-0.025	15.923	-0.071	-0.071	0.000	0.000	0.000	0.000
46	A	52	SER	0	-0.130	-0.086	14.841	-0.061	-0.061	0.000	0.000	0.000	0.000
47	A	53	ILE	0	-0.031	-0.010	12.124	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	54	ARG	1	0.831	0.917	15.558	-0.546	-0.546	0.000	0.000	0.000	0.000
49	A	55	ALA	0	0.014	0.011	16.557	-0.049	-0.049	0.000	0.000	0.000	0.000
50	A	56	ALA	0	0.012	0.006	11.824	0.142	0.142	0.000	0.000	0.000	0.000
51	A	57	VAL	0	-0.008	-0.008	12.698	-0.154	-0.154	0.000	0.000	0.000	0.000
52	A	58	LEU	0	0.009	0.014	10.191	0.013	0.013	0.000	0.000	0.000	0.000
53	A	59	ARG	1	0.935	0.958	11.468	-0.026	-0.026	0.000	0.000	0.000	0.000
54	A	60	GLY	0	0.004	0.022	11.304	-0.048	-0.048	0.000	0.000	0.000	0.000
55	A	61	ALA	0	0.048	0.030	10.942	0.019	0.019	0.000	0.000	0.000	0.000
56	A	62	GLY	0	0.013	-0.006	12.929	-0.040	-0.040	0.000	0.000	0.000	0.000
57	A	63	GLY	0	0.023	0.021	16.494	0.018	0.018	0.000	0.000	0.000	0.000
58	A	64	HIS	0	-0.022	-0.028	16.621	0.055	0.055	0.000	0.000	0.000	0.000
59	A	65	PHE	0	-0.002	0.031	14.240	-0.099	-0.099	0.000	0.000	0.000	0.000
60	A	66	CYS	0	-0.033	-0.012	13.677	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	67	ALA	0	0.002	0.005	15.566	0.061	0.061	0.000	0.000	0.000	0.000
62	A	68	GLY	0	-0.012	-0.007	16.959	0.031	0.031	0.000	0.000	0.000	0.000
63	A	69	GLY	0	0.043	0.032	16.085	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	70	ASP	-1	-0.802	-0.890	14.375	-0.801	-0.801	0.000	0.000	0.000	0.000
65	A	71	ILE	0	0.015	-0.002	16.498	0.051	0.051	0.000	0.000	0.000	0.000
66	A	72	LYS	1	0.955	0.970	15.565	0.914	0.914	0.000	0.000	0.000	0.000
67	A	73	ASP	-1	-0.769	-0.872	14.066	-0.450	-0.450	0.000	0.000	0.000	0.000
68	A	74	MET	0	-0.014	-0.008	17.257	0.065	0.065	0.000	0.000	0.000	0.000
69	A	75	ALA	0	-0.056	-0.029	20.767	0.033	0.033	0.000	0.000	0.000	0.000
70	A	76	GLY	0	0.062	0.024	19.132	0.019	0.019	0.000	0.000	0.000	0.000
71	A	77	ALA	0	-0.006	0.003	20.203	0.027	0.027	0.000	0.000	0.000	0.000
72	A	78	ARG	1	0.932	0.955	21.996	0.183	0.183	0.000	0.000	0.000	0.000
73	A	79	SER	0	-0.089	-0.033	22.544	0.005	0.005	0.000	0.000	0.000	0.000
74	A	80	GLN	0	-0.027	-0.009	19.504	0.036	0.036	0.000	0.000	0.000	0.000
75	A	81	LYS	1	0.815	0.891	24.810	0.027	0.027	0.000	0.000	0.000	0.000
76	A	82	ALA	0	0.062	0.028	27.093	0.012	0.012	0.000	0.000	0.000	0.000
77	A	83	GLY	0	0.015	0.004	28.859	0.007	0.007	0.000	0.000	0.000	0.000
78	A	84	GLU	-1	-0.925	-0.956	29.700	0.004	0.004	0.000	0.000	0.000	0.000
79	A	85	GLY	0	0.039	0.008	29.826	0.007	0.007	0.000	0.000	0.000	0.000
80	A	86	ARG	1	0.897	0.943	26.025	-0.158	-0.158	0.000	0.000	0.000	0.000
81	A	87	ASP	-1	-0.789	-0.881	25.077	0.037	0.037	0.000	0.000	0.000	0.000
82	A	88	ASP	-1	-0.814	-0.903	26.032	-0.032	-0.032	0.000	0.000	0.000	0.000
83	A	89	PRO	0	-0.009	-0.007	22.618	0.019	0.019	0.000	0.000	0.000	0.000
84	A	90	PHE	0	-0.007	-0.005	21.725	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	91	TYR	0	0.008	0.004	22.567	0.018	0.018	0.000	0.000	0.000	0.000
86	A	92	LYS	1	0.821	0.911	20.037	0.000	0.000	0.000	0.000	0.000	0.000
87	A	93	LEU	0	0.002	0.017	17.017	0.034	0.034	0.000	0.000	0.000	0.000
88	A	94	ASN	0	0.008	-0.003	17.930	0.046	0.046	0.000	0.000	0.000	0.000
89	A	95	ARG	1	0.898	0.930	19.560	-0.287	-0.287	0.000	0.000	0.000	0.000
90	A	96	ALA	0	0.029	0.022	15.058	0.053	0.053	0.000	0.000	0.000	0.000
91	A	97	PHE	0	-0.002	-0.009	15.072	0.091	0.091	0.000	0.000	0.000	0.000
92	A	98	GLY	0	0.051	0.028	16.567	0.061	0.061	0.000	0.000	0.000	0.000
93	A	99	GLN	0	-0.031	-0.004	16.580	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	100	MET	0	0.010	0.034	11.491	0.053	0.053	0.000	0.000	0.000	0.000
95	A	101	ILE	0	-0.003	-0.012	14.644	0.057	0.057	0.000	0.000	0.000	0.000
96	A	102	GLN	0	-0.057	-0.040	16.773	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	103	GLN	0	0.007	0.022	12.255	-0.063	-0.063	0.000	0.000	0.000	0.000
98	A	104	VAL	0	-0.042	-0.027	13.025	0.042	0.042	0.000	0.000	0.000	0.000
99	A	105	ASN	0	-0.003	0.001	15.665	-0.028	-0.028	0.000	0.000	0.000	0.000
100	A	106	GLU	-1	-0.876	-0.938	19.310	0.470	0.470	0.000	0.000	0.000	0.000
101	A	107	SER	0	-0.072	-0.030	15.630	0.017	0.017	0.000	0.000	0.000	0.000
102	A	108	SER	0	0.006	-0.043	17.667	-0.095	-0.095	0.000	0.000	0.000	0.000
103	A	109	LYS	1	0.740	0.908	14.483	-1.125	-1.125	0.000	0.000	0.000	0.000
104	A	110	VAL	0	0.013	0.000	17.601	-0.043	-0.043	0.000	0.000	0.000	0.000
105	A	111	VAL	0	-0.019	-0.015	14.998	0.071	0.071	0.000	0.000	0.000	0.000
106	A	112	ILE	0	0.010	-0.005	16.682	-0.105	-0.105	0.000	0.000	0.000	0.000
107	A	113	ALA	0	-0.027	-0.019	15.709	0.063	0.063	0.000	0.000	0.000	0.000
108	A	114	ILE	0	0.003	0.014	16.262	-0.055	-0.055	0.000	0.000	0.000	0.000
109	A	115	THR	0	0.016	-0.003	16.299	-0.041	-0.041	0.000	0.000	0.000	0.000
110	A	116	GLU	-1	-0.810	-0.926	16.200	-0.151	-0.151	0.000	0.000	0.000	0.000
111	A	117	GLY	0	0.004	0.006	19.174	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	118	ALA	0	-0.036	-0.023	19.241	0.030	0.030	0.000	0.000	0.000	0.000
113	A	119	VAL	0	0.035	0.027	18.523	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	120	MET	0	-0.017	-0.004	19.253	0.033	0.033	0.000	0.000	0.000	0.000
115	A	121	GLY	0	0.059	0.020	18.557	0.000	0.000	0.000	0.000	0.000	0.000
116	A	122	GLY	0	0.037	0.001	15.815	0.037	0.037	0.000	0.000	0.000	0.000
117	A	123	GLY	0	0.038	0.019	15.349	0.068	0.068	0.000	0.000	0.000	0.000
118	A	124	PHE	0	-0.010	-0.007	16.212	0.044	0.044	0.000	0.000	0.000	0.000
119	A	125	GLY	0	0.036	0.010	18.768	0.024	0.024	0.000	0.000	0.000	0.000
120	A	126	LEU	0	0.031	0.004	12.122	0.023	0.023	0.000	0.000	0.000	0.000
121	A	127	ALA	0	-0.015	-0.002	16.572	0.036	0.036	0.000	0.000	0.000	0.000
122	A	128	CYS	0	-0.079	-0.032	19.167	0.002	0.002	0.000	0.000	0.000	0.000
123	A	129	VAL	0	-0.004	0.010	17.639	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	130	SER	0	-0.027	-0.004	18.468	0.042	0.042	0.000	0.000	0.000	0.000
125	A	131	ASP	-1	-0.744	-0.843	19.537	0.509	0.509	0.000	0.000	0.000	0.000
126	A	132	LEU	0	-0.065	-0.034	20.759	-0.047	-0.047	0.000	0.000	0.000	0.000
127	A	133	ALA	0	0.014	0.008	20.180	0.030	0.030	0.000	0.000	0.000	0.000
128	A	134	ILE	0	-0.002	-0.002	20.813	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	135	ALA	0	-0.002	-0.003	21.134	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	136	GLY	0	0.083	0.043	22.018	0.001	0.001	0.000	0.000	0.000	0.000
131	A	137	PRO	0	-0.001	-0.001	23.468	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	138	THR	0	-0.039	-0.028	22.576	0.002	0.002	0.000	0.000	0.000	0.000
133	A	139	ALA	0	-0.028	0.006	22.439	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	140	LYS	1	0.877	0.928	23.227	0.089	0.089	0.000	0.000	0.000	0.000
135	A	141	PHE	0	0.084	0.042	21.667	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	142	GLY	0	-0.001	-0.019	23.907	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	143	MET	0	-0.031	0.004	24.119	0.004	0.004	0.000	0.000	0.000	0.000
138	A	144	PRO	0	0.043	0.028	24.715	0.002	0.002	0.000	0.000	0.000	0.000
139	A	145	GLU	-1	-0.854	-0.924	23.009	-0.041	-0.041	0.000	0.000	0.000	0.000
140	A	146	THR	0	0.030	0.012	27.210	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	147	THR	0	-0.084	-0.056	29.989	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	148	LEU	0	-0.044	-0.020	26.348	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	149	GLY	0	-0.006	0.007	30.431	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	150	VAL	0	-0.055	-0.022	25.439	0.004	0.004	0.000	0.000	0.000	0.000
145	A	151	ILE	0	0.037	0.012	28.242	0.006	0.006	0.000	0.000	0.000	0.000
146	A	152	PRO	0	0.032	0.024	24.850	0.001	0.001	0.000	0.000	0.000	0.000
147	A	153	ALA	0	-0.031	-0.033	25.240	0.022	0.022	0.000	0.000	0.000	0.000
148	A	154	GLN	0	-0.016	-0.018	20.395	0.053	0.053	0.000	0.000	0.000	0.000
149	A	155	ILE	0	-0.010	0.006	19.210	0.027	0.027	0.000	0.000	0.000	0.000
150	A	156	ALA	0	0.047	0.006	22.813	0.012	0.012	0.000	0.000	0.000	0.000
151	A	157	PRO	0	-0.033	-0.008	25.070	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	158	PHE	0	0.114	0.058	21.007	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	159	VAL	0	0.013	0.000	24.616	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	160	VAL	0	-0.094	-0.065	26.527	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	161	GLU	-1	-0.940	-0.966	25.740	0.261	0.261	0.000	0.000	0.000	0.000
156	A	162	ARG	1	0.743	0.878	22.414	-0.266	-0.266	0.000	0.000	0.000	0.000
157	A	163	ILE	0	-0.028	-0.018	27.306	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	164	GLY	0	0.049	0.039	30.374	-0.014	-0.014	0.000	0.000	0.000	0.000
159	A	165	LEU	0	0.018	-0.007	32.975	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	166	THR	0	-0.033	-0.034	34.363	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	167	GLN	0	0.057	0.024	33.238	-0.016	-0.016	0.000	0.000	0.000	0.000
162	A	168	ALA	0	0.062	0.045	30.418	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	169	ARG	1	0.905	0.952	31.656	-0.070	-0.070	0.000	0.000	0.000	0.000
164	A	170	ARG	1	0.818	0.887	34.533	-0.037	-0.037	0.000	0.000	0.000	0.000
165	A	171	LEU	0	0.013	0.006	28.640	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	172	ALA	0	0.021	0.011	29.758	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	173	LEU	0	-0.037	-0.034	30.929	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	174	LEU	0	-0.031	-0.013	33.990	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	175	GLY	0	0.003	0.019	30.602	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	176	LEU	0	-0.062	-0.019	30.600	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	177	ARG	1	0.909	0.935	25.564	0.105	0.105	0.000	0.000	0.000	0.000
172	A	178	ILE	0	-0.020	0.005	28.059	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	179	ASP	-1	-0.862	-0.938	27.623	-0.020	-0.020	0.000	0.000	0.000	0.000
174	A	180	ALA	0	0.078	0.034	26.192	0.014	0.014	0.000	0.000	0.000	0.000
175	A	181	THR	0	-0.002	-0.001	27.507	0.017	0.017	0.000	0.000	0.000	0.000
176	A	182	GLU	-1	-0.810	-0.867	31.235	0.036	0.036	0.000	0.000	0.000	0.000
177	A	183	ALA	0	0.025	-0.006	26.177	0.010	0.010	0.000	0.000	0.000	0.000
178	A	184	CYS	0	0.003	0.015	28.207	0.019	0.019	0.000	0.000	0.000	0.000
179	A	185	LYS	1	0.814	0.908	29.301	-0.032	-0.032	0.000	0.000	0.000	0.000
180	A	186	LEU	0	-0.063	-0.045	30.132	0.002	0.002	0.000	0.000	0.000	0.000
181	A	187	GLY	0	0.063	0.050	29.022	0.007	0.007	0.000	0.000	0.000	0.000
182	A	188	ILE	0	-0.033	-0.010	23.614	0.017	0.017	0.000	0.000	0.000	0.000
183	A	189	VAL	0	-0.061	-0.025	22.702	0.022	0.022	0.000	0.000	0.000	0.000
184	A	190	HIS	0	0.070	0.041	23.893	-0.026	-0.026	0.000	0.000	0.000	0.000
185	A	191	GLN	0	-0.005	-0.014	25.804	0.004	0.004	0.000	0.000	0.000	0.000
186	A	192	VAL	0	-0.025	-0.019	25.799	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	193	ALA	0	0.047	0.030	25.099	0.005	0.005	0.000	0.000	0.000	0.000
188	A	194	GLU	-1	-0.926	-0.960	26.984	0.001	0.001	0.000	0.000	0.000	0.000
189	A	195	SER	0	-0.046	-0.039	27.330	-0.015	-0.015	0.000	0.000	0.000	0.000
190	A	196	GLU	-1	-0.863	-0.943	20.296	-0.049	-0.049	0.000	0.000	0.000	0.000
191	A	197	GLU	-1	-0.907	-0.942	23.727	0.005	0.005	0.000	0.000	0.000	0.000
192	A	198	GLN	0	-0.019	-0.021	26.009	0.022	0.022	0.000	0.000	0.000	0.000
193	A	199	LEU	0	-0.004	-0.009	20.596	0.022	0.022	0.000	0.000	0.000	0.000
194	A	200	SER	0	-0.007	0.004	21.753	0.037	0.037	0.000	0.000	0.000	0.000
195	A	201	ASP	-1	-0.914	-0.956	22.789	0.125	0.125	0.000	0.000	0.000	0.000
196	A	202	MET	0	-0.074	-0.032	24.515	0.023	0.023	0.000	0.000	0.000	0.000
197	A	203	LEU	0	0.010	0.011	17.470	0.034	0.034	0.000	0.000	0.000	0.000
198	A	204	ASN	0	0.017	-0.001	21.742	0.066	0.066	0.000	0.000	0.000	0.000
199	A	205	GLN	0	-0.023	-0.012	23.609	0.022	0.022	0.000	0.000	0.000	0.000
200	A	206	ALA	0	0.007	0.003	22.109	0.011	0.011	0.000	0.000	0.000	0.000
201	A	207	LEU	0	-0.008	-0.010	17.987	0.038	0.038	0.000	0.000	0.000	0.000
202	A	208	GLU	-1	-0.835	-0.897	22.010	0.272	0.272	0.000	0.000	0.000	0.000
203	A	209	ARG	1	0.893	0.949	25.288	-0.245	-0.245	0.000	0.000	0.000	0.000
204	A	210	VAL	0	0.037	0.020	19.485	0.006	0.006	0.000	0.000	0.000	0.000
205	A	211	ARG	1	0.714	0.823	22.940	-0.250	-0.250	0.000	0.000	0.000	0.000
206	A	212	LEU	0	-0.008	-0.024	24.238	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	213	CYS	0	-0.055	-0.013	24.817	-0.022	-0.022	0.000	0.000	0.000	0.000
208	A	214	ALA	0	0.010	0.016	24.916	0.032	0.032	0.000	0.000	0.000	0.000
209	A	215	PRO	0	-0.003	-0.007	21.851	0.009	0.009	0.000	0.000	0.000	0.000
210	A	216	ASP	-1	-0.931	-0.956	23.592	0.462	0.462	0.000	0.000	0.000	0.000
211	A	217	ALA	0	0.017	-0.006	25.692	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	218	THR	0	-0.053	-0.030	22.965	-0.026	-0.026	0.000	0.000	0.000	0.000
213	A	219	ALA	0	0.021	0.016	22.398	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	220	GLU	-1	-0.827	-0.931	23.756	0.372	0.372	0.000	0.000	0.000	0.000
215	A	221	THR	0	-0.084	-0.050	27.242	-0.033	-0.033	0.000	0.000	0.000	0.000
216	A	222	LYS	1	0.813	0.902	19.222	-0.659	-0.659	0.000	0.000	0.000	0.000
217	A	223	ALA	0	0.017	0.013	25.217	-0.012	-0.012	0.000	0.000	0.000	0.000
218	A	224	LEU	0	-0.034	-0.021	26.223	-0.026	-0.026	0.000	0.000	0.000	0.000
219	A	225	LEU	0	-0.020	-0.020	27.506	-0.026	-0.026	0.000	0.000	0.000	0.000
220	A	226	HIS	0	-0.012	-0.009	22.130	-0.057	-0.057	0.000	0.000	0.000	0.000
221	A	227	ARG	1	0.748	0.833	27.647	-0.298	-0.298	0.000	0.000	0.000	0.000
222	A	228	VAL	0	-0.033	-0.016	30.945	-0.026	-0.026	0.000	0.000	0.000	0.000
223	A	229	GLY	0	-0.040	-0.013	32.823	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	230	HIS	0	-0.085	-0.048	29.553	-0.026	-0.026	0.000	0.000	0.000	0.000
225	A	231	GLU	-1	-0.807	-0.867	33.476	0.247	0.247	0.000	0.000	0.000	0.000
226	A	232	ALA	0	-0.042	-0.026	36.520	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	233	MET	0	0.036	0.010	36.794	0.006	0.006	0.000	0.000	0.000	0.000
228	A	234	ALA	0	-0.016	-0.007	39.541	0.004	0.004	0.000	0.000	0.000	0.000
229	A	235	GLY	0	0.079	0.044	39.747	0.002	0.002	0.000	0.000	0.000	0.000
230	A	236	LEU	0	0.014	0.016	32.840	0.006	0.006	0.000	0.000	0.000	0.000
231	A	237	LEU	0	-0.039	-0.028	36.217	0.009	0.009	0.000	0.000	0.000	0.000
232	A	238	ASP	-1	-0.914	-0.950	38.779	0.173	0.173	0.000	0.000	0.000	0.000
233	A	239	ASP	-1	-0.809	-0.871	33.498	0.288	0.288	0.000	0.000	0.000	0.000
234	A	240	ALA	0	0.042	0.010	34.466	0.011	0.011	0.000	0.000	0.000	0.000
235	A	241	ALA	0	-0.034	-0.012	35.499	0.004	0.004	0.000	0.000	0.000	0.000
236	A	242	GLU	-1	-0.962	-0.981	36.577	0.223	0.223	0.000	0.000	0.000	0.000
237	A	243	LYS	1	0.841	0.919	30.434	-0.309	-0.309	0.000	0.000	0.000	0.000
238	A	244	PHE	0	-0.014	-0.004	33.887	0.005	0.005	0.000	0.000	0.000	0.000
239	A	245	ALA	0	-0.028	-0.023	35.907	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	246	ALA	0	-0.024	-0.013	33.688	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	247	ALA	0	0.051	0.021	31.997	0.002	0.002	0.000	0.000	0.000	0.000
242	A	248	ILE	0	-0.071	-0.037	33.281	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	249	ARG	1	0.874	0.942	36.508	-0.206	-0.206	0.000	0.000	0.000	0.000
244	A	250	GLY	0	0.061	0.053	32.727	0.000	0.000	0.000	0.000	0.000	0.000
245	A	251	PRO	0	-0.027	-0.030	29.983	-0.012	-0.012	0.000	0.000	0.000	0.000
246	A	252	GLU	-1	-0.778	-0.892	26.766	0.408	0.408	0.000	0.000	0.000	0.000
247	A	253	GLY	0	0.071	0.041	30.855	-0.011	-0.011	0.000	0.000	0.000	0.000
248	A	254	ALA	0	0.001	0.000	34.137	-0.015	-0.015	0.000	0.000	0.000	0.000
249	A	255	GLU	-1	-0.717	-0.820	31.491	0.238	0.238	0.000	0.000	0.000	0.000
250	A	256	GLY	0	0.024	0.014	33.749	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	257	THR	0	-0.107	-0.056	34.493	-0.018	-0.018	0.000	0.000	0.000	0.000
252	A	258	MET	0	-0.007	-0.009	36.986	-0.014	-0.014	0.000	0.000	0.000	0.000
253	A	259	ALA	0	0.024	0.016	34.567	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	260	PHE	0	0.061	0.027	36.645	-0.015	-0.015	0.000	0.000	0.000	0.000
255	A	261	MET	0	-0.075	-0.045	38.860	-0.014	-0.014	0.000	0.000	0.000	0.000
256	A	262	GLN	0	-0.022	-0.005	39.436	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	263	LYS	1	0.798	0.914	39.770	-0.155	-0.155	0.000	0.000	0.000	0.000
258	A	264	ARG	1	0.791	0.876	33.953	-0.225	-0.225	0.000	0.000	0.000	0.000
259	A	265	GLU	-1	-0.799	-0.881	31.037	0.240	0.240	0.000	0.000	0.000	0.000
260	A	266	PRO	0	0.006	0.003	29.814	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	267	LYS	1	0.794	0.870	28.162	-0.283	-0.283	0.000	0.000	0.000	0.000
262	A	268	TRP	0	-0.038	-0.033	25.071	0.013	0.013	0.000	0.000	0.000	0.000
263	A	269	ALA	0	0.017	0.013	24.801	0.035	0.035	0.000	0.000	0.000	0.000
264	A	270	GLU	-1	-0.813	-0.874	26.962	0.262	0.262	0.000	0.000	0.000	0.000
265	A	271	LEU	0	-0.015	-0.002	23.865	0.023	0.023	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:CYS)