FMO DATABASE

FMODB ID: 729YK

Calculation Name: 4K3W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4K3W

Chain ID: A

ChEMBL ID:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3148291.981805
FMO2-HF: Nuclear repulsion	3047319.687698
FMO2-HF: Total energy	-100972.294107
FMO2-MP2: Total energy	-101259.401308

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.
-6.317	0.934	5.675	-4.622	-8.304	-0.024

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 : -0.042 / q_NPA : -0.015

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	-0.106	-0.075	3.042	0.332	2.644	0.028	-1.166	-1.175	0.004
4	A	10	LEU	0	-0.033	-0.020	2.341	1.250	2.602	0.624	-0.486	-1.490	0.000
5	A	11	ILE	0	-0.008	0.005	2.603	-3.665	-2.952	1.188	-0.762	-1.139	-0.009
6	A	12	LEU	0	-0.006	-0.007	3.229	0.251	0.782	1.035	-0.314	-1.252	0.001
7	A	13	GLU	-1	-0.919	-0.952	5.996	-0.689	-0.689	0.000	0.000	0.000	0.000
8	A	14	LYS	1	0.859	0.929	9.595	-0.895	-0.895	0.000	0.000	0.000	0.000
9	A	15	GLN	0	0.034	0.017	12.429	-0.169	-0.169	0.000	0.000	0.000	0.000
10	A	16	GLY	0	0.023	0.025	15.747	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	17	PRO	0	0.024	-0.005	16.673	0.081	0.081	0.000	0.000	0.000	0.000
12	A	18	THR	0	-0.020	0.007	15.424	0.046	0.046	0.000	0.000	0.000	0.000
13	A	19	LEU	0	-0.008	0.004	7.544	-0.067	-0.067	0.000	0.000	0.000	0.000
14	A	20	VAL	0	0.024	0.004	11.171	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	21	ILE	0	0.005	0.001	6.377	0.144	0.144	0.000	0.000	0.000	0.000
16	A	22	THR	0	0.000	-0.004	7.581	-0.232	-0.232	0.000	0.000	0.000	0.000
17	A	23	ILE	0	-0.011	-0.017	6.810	-0.389	-0.389	0.000	0.000	0.000	0.000
18	A	24	ASN	0	-0.013	-0.023	6.287	0.689	0.689	0.000	0.000	0.000	0.000
19	A	25	ARG	1	0.879	0.936	7.985	0.649	0.649	0.000	0.000	0.000	0.000
20	A	26	PRO	0	0.028	0.017	10.636	0.233	0.233	0.000	0.000	0.000	0.000
21	A	27	ASP	-1	-0.902	-0.950	12.772	-1.055	-1.055	0.000	0.000	0.000	0.000
22	A	28	VAL	0	-0.054	-0.030	13.572	0.124	0.124	0.000	0.000	0.000	0.000
23	A	29	ARG	1	0.861	0.924	15.921	0.388	0.388	0.000	0.000	0.000	0.000
24	A	30	ASN	0	0.010	-0.004	11.400	-0.074	-0.074	0.000	0.000	0.000	0.000
25	A	31	ALA	0	-0.021	0.001	12.856	0.110	0.110	0.000	0.000	0.000	0.000
26	A	32	MET	0	0.027	0.003	11.083	-0.092	-0.092	0.000	0.000	0.000	0.000
27	A	33	SER	0	-0.010	-0.018	10.266	0.058	0.058	0.000	0.000	0.000	0.000
28	A	34	LEU	0	-0.001	-0.018	10.834	0.113	0.113	0.000	0.000	0.000	0.000
29	A	35	GLN	0	-0.025	0.001	6.172	0.361	0.361	0.000	0.000	0.000	0.000
30	A	36	MET	0	0.030	0.038	6.457	0.382	0.382	0.000	0.000	0.000	0.000
31	A	37	VAL	0	-0.020	-0.005	7.458	0.604	0.604	0.000	0.000	0.000	0.000
32	A	38	ALA	0	0.018	0.007	8.426	0.306	0.306	0.000	0.000	0.000	0.000
33	A	39	GLU	-1	-0.754	-0.855	2.441	-6.938	-5.077	1.769	-1.562	-2.068	-0.020
34	A	40	LEU	0	0.002	-0.004	5.717	1.082	1.207	-0.001	-0.006	-0.117	0.000
35	A	41	SER	0	-0.032	-0.030	7.692	0.101	0.101	0.000	0.000	0.000	0.000
36	A	42	THR	0	-0.002	-0.006	6.073	-0.369	-0.369	0.000	0.000	0.000	0.000
37	A	43	ILE	0	0.018	0.002	2.988	-0.980	-0.623	1.032	-0.326	-1.063	0.000
38	A	44	PHE	0	-0.002	-0.017	6.702	-0.670	-0.670	0.000	0.000	0.000	0.000
39	A	45	SER	0	-0.026	-0.022	10.304	-0.423	-0.423	0.000	0.000	0.000	0.000
40	A	46	GLU	-1	-0.996	-0.985	7.813	1.968	1.968	0.000	0.000	0.000	0.000
41	A	47	ILE	0	-0.055	-0.031	9.252	-0.320	-0.320	0.000	0.000	0.000	0.000
42	A	48	GLU	-1	-0.776	-0.841	11.875	0.752	0.752	0.000	0.000	0.000	0.000
43	A	49	ASN	0	-0.054	-0.028	14.896	-0.233	-0.233	0.000	0.000	0.000	0.000
44	A	50	ASP	-1	-0.756	-0.873	14.014	1.075	1.075	0.000	0.000	0.000	0.000
45	A	51	ILE	0	-0.038	-0.016	16.022	-0.052	-0.052	0.000	0.000	0.000	0.000
46	A	52	SER	0	-0.100	-0.059	15.446	-0.042	-0.042	0.000	0.000	0.000	0.000
47	A	53	ILE	0	-0.021	-0.005	12.050	-0.057	-0.057	0.000	0.000	0.000	0.000
48	A	54	ARG	1	0.812	0.897	15.451	-0.475	-0.475	0.000	0.000	0.000	0.000
49	A	55	ALA	0	0.023	0.007	16.519	-0.034	-0.034	0.000	0.000	0.000	0.000
50	A	56	ALA	0	-0.002	0.001	11.843	0.121	0.121	0.000	0.000	0.000	0.000
51	A	57	VAL	0	0.004	0.007	13.032	-0.124	-0.124	0.000	0.000	0.000	0.000
52	A	58	LEU	0	0.001	0.007	10.344	0.099	0.099	0.000	0.000	0.000	0.000
53	A	59	ARG	1	0.987	0.993	11.545	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	60	GLY	0	0.019	0.031	11.241	-0.028	-0.028	0.000	0.000	0.000	0.000
55	A	61	ALA	0	0.012	0.006	11.252	0.041	0.041	0.000	0.000	0.000	0.000
56	A	62	GLY	0	0.020	-0.003	12.955	-0.032	-0.032	0.000	0.000	0.000	0.000
57	A	63	GLY	0	0.020	0.021	16.345	0.019	0.019	0.000	0.000	0.000	0.000
58	A	64	HIS	0	-0.043	-0.042	16.526	0.058	0.058	0.000	0.000	0.000	0.000
59	A	65	PHE	0	-0.015	0.029	14.439	-0.077	-0.077	0.000	0.000	0.000	0.000
60	A	66	CYS	0	-0.029	-0.008	13.676	0.002	0.002	0.000	0.000	0.000	0.000
61	A	67	ALA	0	0.017	0.015	15.528	0.045	0.045	0.000	0.000	0.000	0.000
62	A	68	GLY	0	0.001	-0.003	16.825	0.026	0.026	0.000	0.000	0.000	0.000
63	A	69	GLY	0	0.044	0.029	16.200	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	70	ASP	-1	-0.777	-0.876	14.221	-0.627	-0.627	0.000	0.000	0.000	0.000
65	A	71	ILE	0	0.009	-0.012	16.570	0.040	0.040	0.000	0.000	0.000	0.000
66	A	72	LYS	1	0.976	0.983	16.190	0.701	0.701	0.000	0.000	0.000	0.000
67	A	73	ASP	-1	-0.769	-0.868	14.492	-0.249	-0.249	0.000	0.000	0.000	0.000
68	A	74	MET	0	-0.007	-0.006	17.605	0.054	0.054	0.000	0.000	0.000	0.000
69	A	75	ALA	0	-0.076	-0.032	21.149	0.022	0.022	0.000	0.000	0.000	0.000
70	A	76	GLY	0	0.057	0.008	19.536	0.015	0.015	0.000	0.000	0.000	0.000
71	A	77	ALA	0	-0.001	0.008	20.613	0.019	0.019	0.000	0.000	0.000	0.000
72	A	78	ARG	1	0.936	0.958	22.101	0.109	0.109	0.000	0.000	0.000	0.000
73	A	79	SER	0	-0.101	-0.039	23.012	0.002	0.002	0.000	0.000	0.000	0.000
74	A	80	GLN	0	-0.023	-0.003	19.489	0.032	0.032	0.000	0.000	0.000	0.000
75	A	81	LYS	1	0.917	0.962	24.965	-0.034	-0.034	0.000	0.000	0.000	0.000
76	A	82	ALA	0	0.031	0.008	27.207	0.011	0.011	0.000	0.000	0.000	0.000
77	A	83	GLY	0	-0.004	0.001	28.374	0.003	0.003	0.000	0.000	0.000	0.000
78	A	84	GLU	-1	-0.917	-0.967	29.786	0.043	0.043	0.000	0.000	0.000	0.000
79	A	85	GLY	0	-0.005	0.002	30.327	0.005	0.005	0.000	0.000	0.000	0.000
80	A	86	ARG	1	0.914	0.945	25.968	-0.192	-0.192	0.000	0.000	0.000	0.000
81	A	87	ASP	-1	-0.863	-0.950	25.310	0.097	0.097	0.000	0.000	0.000	0.000
82	A	88	ASP	-1	-0.850	-0.914	25.786	0.034	0.034	0.000	0.000	0.000	0.000
83	A	89	PRO	0	0.021	-0.005	22.367	0.026	0.026	0.000	0.000	0.000	0.000
84	A	90	PHE	0	0.003	0.003	21.759	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	91	TYR	0	0.016	0.015	23.009	0.020	0.020	0.000	0.000	0.000	0.000
86	A	92	LYS	1	0.863	0.936	20.014	-0.089	-0.089	0.000	0.000	0.000	0.000
87	A	93	LEU	0	0.011	0.018	17.287	0.042	0.042	0.000	0.000	0.000	0.000
88	A	94	ASN	0	0.029	0.008	18.132	0.048	0.048	0.000	0.000	0.000	0.000
89	A	95	ARG	1	0.925	0.963	19.590	-0.346	-0.346	0.000	0.000	0.000	0.000
90	A	96	ALA	0	0.022	0.008	15.216	0.047	0.047	0.000	0.000	0.000	0.000
91	A	97	PHE	0	-0.011	-0.014	15.044	0.088	0.088	0.000	0.000	0.000	0.000
92	A	98	GLY	0	0.049	0.024	16.652	0.053	0.053	0.000	0.000	0.000	0.000
93	A	99	GLN	0	-0.058	-0.025	16.714	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	100	MET	0	0.010	0.029	11.585	0.047	0.047	0.000	0.000	0.000	0.000
95	A	101	ILE	0	-0.016	-0.016	14.642	0.054	0.054	0.000	0.000	0.000	0.000
96	A	102	GLN	0	-0.047	-0.030	16.886	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	103	GLN	0	-0.004	0.007	11.838	-0.057	-0.057	0.000	0.000	0.000	0.000
98	A	104	VAL	0	-0.029	-0.025	12.807	0.031	0.031	0.000	0.000	0.000	0.000
99	A	105	ASN	0	-0.002	0.000	15.481	-0.031	-0.031	0.000	0.000	0.000	0.000
100	A	106	GLU	-1	-0.902	-0.944	18.967	0.484	0.484	0.000	0.000	0.000	0.000
101	A	107	SER	0	-0.047	0.002	15.355	0.033	0.033	0.000	0.000	0.000	0.000
102	A	108	SER	0	0.000	-0.042	17.300	-0.106	-0.106	0.000	0.000	0.000	0.000
103	A	109	LYS	1	0.743	0.892	14.341	-1.075	-1.075	0.000	0.000	0.000	0.000
104	A	110	VAL	0	0.015	0.005	17.431	-0.040	-0.040	0.000	0.000	0.000	0.000
105	A	111	VAL	0	-0.029	-0.021	14.862	0.064	0.064	0.000	0.000	0.000	0.000
106	A	112	ILE	0	0.016	-0.004	16.345	-0.093	-0.093	0.000	0.000	0.000	0.000
107	A	113	ALA	0	-0.032	-0.006	16.014	0.052	0.052	0.000	0.000	0.000	0.000
108	A	114	ILE	0	0.004	0.002	16.214	-0.046	-0.046	0.000	0.000	0.000	0.000
109	A	115	THR	0	-0.014	-0.018	16.666	-0.040	-0.040	0.000	0.000	0.000	0.000
110	A	116	GLU	-1	-0.834	-0.937	17.538	-0.116	-0.116	0.000	0.000	0.000	0.000
111	A	117	GLY	0	0.016	0.015	18.880	-0.023	-0.023	0.000	0.000	0.000	0.000
112	A	118	ALA	0	-0.042	-0.024	19.298	0.032	0.032	0.000	0.000	0.000	0.000
113	A	119	VAL	0	0.033	0.025	18.418	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	120	MET	0	-0.039	-0.014	18.765	0.022	0.022	0.000	0.000	0.000	0.000
115	A	121	GLY	0	0.049	0.018	18.071	0.002	0.002	0.000	0.000	0.000	0.000
116	A	122	GLY	0	0.035	-0.015	15.501	0.029	0.029	0.000	0.000	0.000	0.000
117	A	123	GLY	0	0.032	0.019	15.129	0.069	0.069	0.000	0.000	0.000	0.000
118	A	124	PHE	0	0.004	-0.008	15.981	0.030	0.030	0.000	0.000	0.000	0.000
119	A	125	GLY	0	0.041	0.013	18.796	0.017	0.017	0.000	0.000	0.000	0.000
120	A	126	LEU	0	0.035	0.006	12.133	0.016	0.016	0.000	0.000	0.000	0.000
121	A	127	ALA	0	-0.003	0.009	16.645	0.028	0.028	0.000	0.000	0.000	0.000
122	A	128	CYS	0	-0.108	-0.048	19.103	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	129	VAL	0	-0.008	0.004	17.741	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	130	SER	0	-0.034	0.005	18.576	0.036	0.036	0.000	0.000	0.000	0.000
125	A	131	ASP	-1	-0.756	-0.853	19.774	0.497	0.497	0.000	0.000	0.000	0.000
126	A	132	LEU	0	-0.059	-0.028	20.925	-0.044	-0.044	0.000	0.000	0.000	0.000
127	A	133	ALA	0	0.010	0.015	20.511	0.032	0.032	0.000	0.000	0.000	0.000
128	A	134	ILE	0	0.003	0.000	21.012	-0.026	-0.026	0.000	0.000	0.000	0.000
129	A	135	ALA	0	-0.007	-0.008	21.334	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	136	GLY	0	0.088	0.049	22.394	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	137	PRO	0	0.033	0.012	23.772	0.002	0.002	0.000	0.000	0.000	0.000
132	A	138	THR	0	-0.065	-0.038	23.202	0.003	0.003	0.000	0.000	0.000	0.000
133	A	139	ALA	0	-0.031	-0.001	22.797	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	140	LYS	1	0.862	0.915	23.100	0.058	0.058	0.000	0.000	0.000	0.000
135	A	141	PHE	0	0.079	0.035	21.894	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	142	GLY	0	-0.010	-0.006	23.902	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	143	MET	0	-0.018	0.006	24.297	0.013	0.013	0.000	0.000	0.000	0.000
138	A	144	PRO	0	0.020	0.018	24.982	0.000	0.000	0.000	0.000	0.000	0.000
139	A	145	GLU	-1	-0.836	-0.909	23.218	0.021	0.021	0.000	0.000	0.000	0.000
140	A	146	THR	0	0.039	0.014	27.386	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	147	THR	0	-0.086	-0.056	30.061	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	148	LEU	0	-0.051	-0.023	26.407	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	149	GLY	0	-0.015	-0.003	30.414	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	150	VAL	0	-0.046	-0.016	25.283	0.005	0.005	0.000	0.000	0.000	0.000
145	A	151	ILE	0	0.032	0.007	28.060	0.004	0.004	0.000	0.000	0.000	0.000
146	A	152	PRO	0	0.022	0.018	24.959	0.004	0.004	0.000	0.000	0.000	0.000
147	A	153	ALA	0	-0.031	-0.037	24.816	0.019	0.019	0.000	0.000	0.000	0.000
148	A	154	GLN	0	-0.005	-0.012	20.484	0.050	0.050	0.000	0.000	0.000	0.000
149	A	155	ILE	0	-0.005	0.007	19.047	0.026	0.026	0.000	0.000	0.000	0.000
150	A	156	ALA	0	0.047	0.016	22.658	0.009	0.009	0.000	0.000	0.000	0.000
151	A	157	PRO	0	-0.024	-0.008	24.978	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	158	PHE	0	0.102	0.045	20.885	0.002	0.002	0.000	0.000	0.000	0.000
153	A	159	VAL	0	0.013	0.003	24.474	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	160	VAL	0	-0.091	-0.057	26.293	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	161	GLU	-1	-0.945	-0.954	25.980	0.286	0.286	0.000	0.000	0.000	0.000
156	A	162	ARG	1	0.757	0.900	22.565	-0.289	-0.289	0.000	0.000	0.000	0.000
157	A	163	ILE	0	-0.018	-0.022	27.110	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	164	GLY	0	0.044	0.033	30.203	-0.014	-0.014	0.000	0.000	0.000	0.000
159	A	165	LEU	0	-0.010	-0.021	32.780	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	166	THR	0	-0.020	-0.031	34.483	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	167	GLN	0	0.045	0.015	33.229	-0.015	-0.015	0.000	0.000	0.000	0.000
162	A	168	ALA	0	0.050	0.039	30.521	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	169	ARG	1	0.934	0.965	31.855	-0.088	-0.088	0.000	0.000	0.000	0.000
164	A	170	ARG	1	0.850	0.908	34.668	-0.053	-0.053	0.000	0.000	0.000	0.000
165	A	171	LEU	0	-0.015	-0.007	28.987	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	172	ALA	0	0.024	0.008	29.918	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	173	LEU	0	-0.047	-0.034	30.875	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	174	LEU	0	-0.040	-0.017	34.189	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	175	GLY	0	0.003	0.026	30.587	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	176	LEU	0	-0.060	-0.020	31.116	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	177	ARG	1	0.948	0.956	25.824	0.069	0.069	0.000	0.000	0.000	0.000
172	A	178	ILE	0	-0.025	-0.012	28.092	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	179	ASP	-1	-0.873	-0.950	27.559	0.003	0.003	0.000	0.000	0.000	0.000
174	A	180	ALA	0	0.073	0.036	26.635	0.014	0.014	0.000	0.000	0.000	0.000
175	A	181	THR	0	0.037	0.022	27.812	0.016	0.016	0.000	0.000	0.000	0.000
176	A	182	GLU	-1	-0.816	-0.870	31.241	0.052	0.052	0.000	0.000	0.000	0.000
177	A	183	ALA	0	0.042	0.003	26.457	0.010	0.010	0.000	0.000	0.000	0.000
178	A	184	CYS	0	-0.012	0.016	28.574	0.018	0.018	0.000	0.000	0.000	0.000
179	A	185	LYS	1	0.815	0.906	29.582	-0.047	-0.047	0.000	0.000	0.000	0.000
180	A	186	LEU	0	-0.075	-0.051	30.460	0.002	0.002	0.000	0.000	0.000	0.000
181	A	187	GLY	0	0.073	0.057	29.307	0.007	0.007	0.000	0.000	0.000	0.000
182	A	188	ILE	0	-0.039	-0.018	23.798	0.017	0.017	0.000	0.000	0.000	0.000
183	A	189	VAL	0	-0.045	-0.024	23.017	0.026	0.026	0.000	0.000	0.000	0.000
184	A	190	HIS	0	0.065	0.035	24.170	-0.022	-0.022	0.000	0.000	0.000	0.000
185	A	191	GLN	0	0.005	-0.009	26.221	0.003	0.003	0.000	0.000	0.000	0.000
186	A	192	VAL	0	-0.026	-0.022	26.118	0.003	0.003	0.000	0.000	0.000	0.000
187	A	193	ALA	0	0.053	0.037	25.421	0.000	0.000	0.000	0.000	0.000	0.000
188	A	194	GLU	-1	-0.936	-0.969	27.432	0.004	0.004	0.000	0.000	0.000	0.000
189	A	195	SER	0	-0.056	-0.041	27.889	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	196	GLU	-1	-0.882	-0.960	20.891	-0.063	-0.063	0.000	0.000	0.000	0.000
191	A	197	GLU	-1	-0.911	-0.951	23.883	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	198	GLN	0	-0.015	-0.018	26.120	0.020	0.020	0.000	0.000	0.000	0.000
193	A	199	LEU	0	0.012	0.000	20.877	0.025	0.025	0.000	0.000	0.000	0.000
194	A	200	SER	0	0.026	0.028	21.986	0.035	0.035	0.000	0.000	0.000	0.000
195	A	201	ASP	-1	-0.912	-0.939	23.025	0.088	0.088	0.000	0.000	0.000	0.000
196	A	202	MET	0	-0.078	-0.041	25.095	0.024	0.024	0.000	0.000	0.000	0.000
197	A	203	LEU	0	0.006	0.001	17.546	0.033	0.033	0.000	0.000	0.000	0.000
198	A	204	ASN	0	0.010	-0.002	22.071	0.062	0.062	0.000	0.000	0.000	0.000
199	A	205	GLN	0	-0.013	-0.015	23.421	0.026	0.026	0.000	0.000	0.000	0.000
200	A	206	ALA	0	-0.014	0.006	22.659	0.011	0.011	0.000	0.000	0.000	0.000
201	A	207	LEU	0	0.011	-0.013	18.147	0.036	0.036	0.000	0.000	0.000	0.000
202	A	208	GLU	-1	-0.850	-0.908	22.040	0.226	0.226	0.000	0.000	0.000	0.000
203	A	209	ARG	1	0.901	0.946	25.455	-0.214	-0.214	0.000	0.000	0.000	0.000
204	A	210	VAL	0	0.026	0.017	19.742	0.006	0.006	0.000	0.000	0.000	0.000
205	A	211	ARG	1	0.746	0.854	23.210	-0.208	-0.208	0.000	0.000	0.000	0.000
206	A	212	LEU	0	-0.025	-0.031	24.219	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	213	CYS	0	-0.045	-0.002	25.245	-0.022	-0.022	0.000	0.000	0.000	0.000
208	A	214	ALA	0	0.014	0.017	25.251	0.027	0.027	0.000	0.000	0.000	0.000
209	A	215	PRO	0	0.019	0.015	21.700	0.007	0.007	0.000	0.000	0.000	0.000
210	A	216	ASP	-1	-0.920	-0.951	23.438	0.460	0.460	0.000	0.000	0.000	0.000
211	A	217	ALA	0	0.017	-0.002	25.257	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	218	THR	0	-0.078	-0.045	22.978	-0.018	-0.018	0.000	0.000	0.000	0.000
213	A	219	ALA	0	0.025	0.009	21.956	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	220	GLU	-1	-0.871	-0.950	23.491	0.373	0.373	0.000	0.000	0.000	0.000
215	A	221	THR	0	-0.082	-0.047	26.900	-0.031	-0.031	0.000	0.000	0.000	0.000
216	A	222	LYS	1	0.825	0.909	19.120	-0.653	-0.653	0.000	0.000	0.000	0.000
217	A	223	ALA	0	0.031	0.014	24.761	-0.012	-0.012	0.000	0.000	0.000	0.000
218	A	224	LEU	0	-0.036	-0.019	25.912	-0.025	-0.025	0.000	0.000	0.000	0.000
219	A	225	LEU	0	-0.033	-0.024	27.060	-0.025	-0.025	0.000	0.000	0.000	0.000
220	A	226	HIS	0	-0.022	-0.014	22.060	-0.052	-0.052	0.000	0.000	0.000	0.000
221	A	227	ARG	1	0.756	0.833	27.500	-0.298	-0.298	0.000	0.000	0.000	0.000
222	A	228	VAL	0	-0.034	-0.012	30.570	-0.025	-0.025	0.000	0.000	0.000	0.000
223	A	229	GLY	0	-0.048	-0.024	32.458	0.001	0.001	0.000	0.000	0.000	0.000
224	A	230	HIS	0	-0.063	-0.027	29.609	-0.023	-0.023	0.000	0.000	0.000	0.000
225	A	231	GLU	-1	-0.811	-0.867	33.253	0.251	0.251	0.000	0.000	0.000	0.000
226	A	232	ALA	0	-0.030	-0.017	36.460	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	233	MET	0	0.046	0.012	36.854	0.007	0.007	0.000	0.000	0.000	0.000
228	A	234	ALA	0	-0.022	-0.012	39.432	0.004	0.004	0.000	0.000	0.000	0.000
229	A	235	GLY	0	0.055	0.036	39.739	0.001	0.001	0.000	0.000	0.000	0.000
230	A	236	LEU	0	0.028	0.021	32.779	0.005	0.005	0.000	0.000	0.000	0.000
231	A	237	LEU	0	-0.024	-0.022	36.269	0.008	0.008	0.000	0.000	0.000	0.000
232	A	238	ASP	-1	-0.917	-0.944	38.569	0.171	0.171	0.000	0.000	0.000	0.000
233	A	239	ASP	-1	-0.816	-0.890	33.612	0.282	0.282	0.000	0.000	0.000	0.000
234	A	240	ALA	0	0.015	-0.003	34.293	0.010	0.010	0.000	0.000	0.000	0.000
235	A	241	ALA	0	-0.041	-0.025	35.349	0.004	0.004	0.000	0.000	0.000	0.000
236	A	242	GLU	-1	-0.964	-0.976	36.411	0.216	0.216	0.000	0.000	0.000	0.000
237	A	243	LYS	1	0.892	0.950	30.139	-0.308	-0.308	0.000	0.000	0.000	0.000
238	A	244	PHE	0	-0.012	0.000	33.717	0.002	0.002	0.000	0.000	0.000	0.000
239	A	245	ALA	0	-0.036	-0.023	35.734	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	246	ALA	0	-0.026	-0.018	33.638	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	247	ALA	0	0.050	0.021	32.021	0.003	0.003	0.000	0.000	0.000	0.000
242	A	248	ILE	0	-0.085	-0.038	33.299	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	249	ARG	1	0.889	0.940	36.600	-0.189	-0.189	0.000	0.000	0.000	0.000
244	A	250	GLY	0	0.051	0.053	32.929	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	251	PRO	0	-0.007	-0.025	29.992	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	252	GLU	-1	-0.775	-0.895	26.640	0.375	0.375	0.000	0.000	0.000	0.000
247	A	253	GLY	0	0.085	0.045	30.976	-0.011	-0.011	0.000	0.000	0.000	0.000
248	A	254	ALA	0	-0.004	-0.002	34.151	-0.015	-0.015	0.000	0.000	0.000	0.000
249	A	255	GLU	-1	-0.758	-0.844	31.439	0.208	0.208	0.000	0.000	0.000	0.000
250	A	256	GLY	0	0.021	0.002	33.951	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	257	THR	0	-0.085	-0.043	34.579	-0.017	-0.017	0.000	0.000	0.000	0.000
252	A	258	MET	0	-0.017	-0.025	37.347	-0.012	-0.012	0.000	0.000	0.000	0.000
253	A	259	ALA	0	0.018	0.017	34.941	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	260	PHE	0	0.042	0.023	36.992	-0.011	-0.011	0.000	0.000	0.000	0.000
255	A	261	MET	0	-0.081	-0.043	39.125	-0.013	-0.013	0.000	0.000	0.000	0.000
256	A	262	GLN	0	-0.021	-0.016	39.880	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	263	LYS	1	0.828	0.925	39.891	-0.136	-0.136	0.000	0.000	0.000	0.000
258	A	264	ARG	1	0.820	0.921	34.052	-0.193	-0.193	0.000	0.000	0.000	0.000
259	A	265	GLU	-1	-0.831	-0.917	31.391	0.201	0.201	0.000	0.000	0.000	0.000
260	A	266	PRO	0	0.008	0.002	30.243	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	267	LYS	1	0.812	0.882	28.017	-0.236	-0.236	0.000	0.000	0.000	0.000
262	A	268	TRP	0	-0.061	-0.047	25.318	0.007	0.007	0.000	0.000	0.000	0.000
263	A	269	ALA	0	0.009	0.011	25.208	0.027	0.027	0.000	0.000	0.000	0.000
264	A	270	GLU	-1	-0.793	-0.860	27.216	0.211	0.211	0.000	0.000	0.000	0.000
265	A	271	LEU	0	-0.019	-0.002	24.382	0.015	0.015	0.000	0.000	0.000	0.000

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