FMO DATABASE

FMODB ID: V5691

Calculation Name: 5D0Q-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5D0Q

Chain ID: C

ChEMBL ID:

UniProt ID: P0A940

Base Structure: X-ray

Registration Date: 2023-06-26

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	320
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3702743.82736
FMO2-HF: Nuclear repulsion	3581606.677958
FMO2-HF: Total energy	-121137.149402
FMO2-MP2: Total energy	-121489.311844

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:25:CYS)

Summations of interaction energy for fragment #1(C:25: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.
-0.542	1.82	0.073	-0.962	-1.473	0

Interaction energy analysis for fragmet #1(C:25:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : -0.012

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].
3	C	27	SER	0	0.029	0.005	2.784	-0.777	1.340	0.075	-0.941	-1.250
4	C	28	ASP	-1	-0.895	-0.946	5.381	-0.435	-0.289	-0.001	-0.010	-0.135
5	C	29	SER	0	-0.038	-0.008	6.657	0.215	0.215	0.000	0.000	0.000
6	C	30	ARG	1	0.957	0.980	8.139	0.043	0.043	0.000	0.000	0.000
7	C	31	TYR	0	-0.004	-0.009	6.270	0.265	0.265	0.000	0.000	0.000
8	C	32	LYS	1	0.773	0.867	6.225	0.467	0.467	0.000	0.000	0.000
9	C	33	ARG	1	0.820	0.885	11.838	0.083	0.083	0.000	0.000	0.000
10	C	34	GLN	0	0.013	0.032	15.008	0.022	0.022	0.000	0.000	0.000
11	C	35	VAL	0	0.048	0.030	17.821	-0.010	-0.010	0.000	0.000	0.000
12	C	36	SER	0	-0.013	-0.010	18.374	-0.033	-0.033	0.000	0.000	0.000
13	C	37	GLY	0	0.009	0.009	19.962	0.020	0.020	0.000	0.000	0.000
14	C	38	ASP	-1	-0.887	-0.955	21.607	-0.143	-0.143	0.000	0.000	0.000
15	C	39	GLU	-1	-0.821	-0.933	23.421	-0.115	-0.115	0.000	0.000	0.000
16	C	40	ALA	0	0.006	0.010	26.377	0.010	0.010	0.000	0.000	0.000
17	C	41	TYR	0	-0.036	-0.021	25.464	0.011	0.011	0.000	0.000	0.000
18	C	42	LEU	0	-0.040	-0.026	27.157	0.008	0.008	0.000	0.000	0.000
19	C	43	GLU	-1	-0.942	-0.967	30.482	-0.067	-0.067	0.000	0.000	0.000
20	C	44	ALA	0	-0.055	-0.012	33.468	0.002	0.002	0.000	0.000	0.000
21	C	45	ALA	0	0.002	-0.001	36.098	0.003	0.003	0.000	0.000	0.000
22	C	46	PRO	0	-0.006	-0.001	39.696	0.001	0.001	0.000	0.000	0.000
23	C	47	LEU	0	0.009	-0.003	40.924	0.000	0.000	0.000	0.000	0.000
24	C	48	ALA	0	-0.037	-0.015	43.764	0.002	0.002	0.000	0.000	0.000
25	C	49	GLU	-1	-0.934	-0.954	47.160	-0.020	-0.020	0.000	0.000	0.000
26	C	50	LEU	0	-0.036	-0.025	49.924	0.001	0.001	0.000	0.000	0.000
27	C	51	HIS	0	0.000	-0.004	53.059	0.001	0.001	0.000	0.000	0.000
28	C	52	ALA	0	0.004	0.006	56.346	-0.001	-0.001	0.000	0.000	0.000
29	C	53	PRO	0	0.002	0.004	59.393	0.001	0.001	0.000	0.000	0.000
30	C	54	ALA	0	0.006	-0.016	62.267	0.001	0.001	0.000	0.000	0.000
31	C	55	GLY	0	-0.008	-0.001	65.801	0.000	0.000	0.000	0.000	0.000
32	C	56	MET	0	-0.054	-0.020	63.365	0.000	0.000	0.000	0.000	0.000
33	C	57	ILE	0	0.014	0.016	60.971	0.000	0.000	0.000	0.000	0.000
34	C	58	LEU	0	0.049	0.013	56.111	-0.001	-0.001	0.000	0.000	0.000
35	C	59	PRO	0	-0.024	-0.021	56.330	0.001	0.001	0.000	0.000	0.000
36	C	60	VAL	0	0.015	0.016	52.860	-0.001	-0.001	0.000	0.000	0.000
37	C	61	THR	0	0.009	-0.007	49.964	-0.001	-0.001	0.000	0.000	0.000
38	C	62	SER	0	-0.093	-0.051	51.966	0.001	0.001	0.000	0.000	0.000
39	C	63	GLY	0	0.010	0.010	50.068	0.000	0.000	0.000	0.000	0.000
40	C	64	ASP	-1	-0.891	-0.937	44.745	-0.021	-0.021	0.000	0.000	0.000
41	C	65	TYR	0	-0.044	-0.033	41.595	-0.001	-0.001	0.000	0.000	0.000
42	C	66	ALA	0	0.017	0.026	43.405	-0.001	-0.001	0.000	0.000	0.000
43	C	67	ILE	0	-0.010	-0.006	39.368	0.000	0.000	0.000	0.000	0.000
44	C	68	PRO	0	-0.018	0.009	40.994	0.001	0.001	0.000	0.000	0.000
45	C	69	VAL	0	0.021	0.000	39.399	-0.002	-0.002	0.000	0.000	0.000
46	C	70	THR	0	0.023	-0.009	37.506	0.003	0.003	0.000	0.000	0.000
47	C	71	ASN	0	-0.003	0.001	37.657	0.001	0.001	0.000	0.000	0.000
48	C	72	GLY	0	-0.015	0.026	34.460	-0.002	-0.002	0.000	0.000	0.000
49	C	73	SER	0	-0.036	-0.025	32.753	0.003	0.003	0.000	0.000	0.000
50	C	74	GLY	0	0.000	-0.022	29.557	0.005	0.005	0.000	0.000	0.000
51	C	75	ALA	0	-0.029	0.000	24.374	-0.003	-0.003	0.000	0.000	0.000
52	C	76	VAL	0	0.031	0.011	26.223	0.000	0.000	0.000	0.000	0.000
53	C	77	GLY	0	0.061	0.039	24.739	-0.002	-0.002	0.000	0.000	0.000
54	C	78	LYS	1	0.784	0.878	18.778	0.200	0.200	0.000	0.000	0.000
55	C	79	ALA	0	-0.023	-0.004	19.687	-0.002	-0.002	0.000	0.000	0.000
56	C	80	LEU	0	-0.059	-0.024	21.618	0.017	0.017	0.000	0.000	0.000
57	C	81	ASP	-1	-0.744	-0.859	17.831	-0.004	-0.004	0.000	0.000	0.000
58	C	82	ILE	0	-0.030	-0.011	18.817	0.016	0.016	0.000	0.000	0.000
59	C	83	ARG	1	0.703	0.808	14.335	-0.078	-0.078	0.000	0.000	0.000
60	C	84	PRO	0	0.011	0.009	17.509	0.007	0.007	0.000	0.000	0.000
61	C	85	PRO	0	0.020	0.005	20.293	0.018	0.018	0.000	0.000	0.000
62	C	86	ALA	0	-0.012	0.006	21.066	0.003	0.003	0.000	0.000	0.000
63	C	87	GLN	0	0.040	0.018	22.585	-0.012	-0.012	0.000	0.000	0.000
64	C	88	PRO	0	-0.001	-0.007	24.567	0.013	0.013	0.000	0.000	0.000
65	C	89	LEU	0	-0.019	-0.009	22.241	-0.008	-0.008	0.000	0.000	0.000
66	C	90	ALA	0	0.017	-0.001	26.772	0.005	0.005	0.000	0.000	0.000
67	C	91	LEU	0	-0.011	-0.001	24.660	-0.003	-0.003	0.000	0.000	0.000
68	C	92	VAL	0	-0.008	0.005	28.718	-0.004	-0.004	0.000	0.000	0.000
69	C	93	SER	0	0.046	0.007	32.364	-0.002	-0.002	0.000	0.000	0.000
70	C	94	GLY	0	0.026	0.020	34.839	-0.002	-0.002	0.000	0.000	0.000
71	C	95	ALA	0	-0.050	-0.010	33.263	-0.003	-0.003	0.000	0.000	0.000
72	C	96	ARG	1	0.870	0.919	34.618	-0.047	-0.047	0.000	0.000	0.000
73	C	97	THR	0	-0.007	0.010	29.495	0.002	0.002	0.000	0.000	0.000
74	C	98	GLN	0	-0.022	-0.021	32.450	-0.006	-0.006	0.000	0.000	0.000
75	C	99	PHE	0	0.033	0.020	28.780	0.006	0.006	0.000	0.000	0.000
76	C	100	THR	0	0.005	0.005	32.190	-0.007	-0.007	0.000	0.000	0.000
77	C	101	GLY	0	0.038	0.022	33.345	0.004	0.004	0.000	0.000	0.000
78	C	102	ASP	-1	-0.756	-0.847	29.908	0.069	0.069	0.000	0.000	0.000
79	C	103	THR	0	-0.052	-0.025	30.045	0.009	0.009	0.000	0.000	0.000
80	C	104	ALA	0	0.038	0.030	28.477	-0.005	-0.005	0.000	0.000	0.000
81	C	105	SER	0	-0.029	-0.052	30.581	0.000	0.000	0.000	0.000	0.000
82	C	106	LEU	0	0.006	0.005	30.268	-0.002	-0.002	0.000	0.000	0.000
83	C	107	LEU	0	-0.043	-0.015	33.331	0.000	0.000	0.000	0.000	0.000
84	C	108	VAL	0	0.052	0.013	34.759	0.000	0.000	0.000	0.000	0.000
85	C	109	GLU	-1	-0.932	-0.966	37.688	0.046	0.046	0.000	0.000	0.000
86	C	110	ASN	0	0.028	0.001	38.144	0.005	0.005	0.000	0.000	0.000
87	C	111	GLY	0	0.042	0.021	41.455	0.000	0.000	0.000	0.000	0.000
88	C	112	ARG	1	0.909	0.940	42.293	-0.059	-0.059	0.000	0.000	0.000
89	C	113	GLY	0	0.035	0.025	41.414	0.003	0.003	0.000	0.000	0.000
90	C	114	ASN	0	0.022	0.003	40.694	0.003	0.003	0.000	0.000	0.000
91	C	115	THR	0	-0.007	0.007	40.856	0.000	0.000	0.000	0.000	0.000
92	C	116	LEU	0	0.027	0.027	34.930	0.004	0.004	0.000	0.000	0.000
93	C	117	TRP	0	0.013	0.017	35.776	0.005	0.005	0.000	0.000	0.000
94	C	118	PRO	0	0.032	0.006	35.436	0.005	0.005	0.000	0.000	0.000
95	C	119	GLN	0	-0.001	0.012	33.749	0.001	0.001	0.000	0.000	0.000
96	C	120	VAL	0	0.028	0.014	30.812	0.008	0.008	0.000	0.000	0.000
97	C	121	VAL	0	0.002	0.006	30.637	0.009	0.009	0.000	0.000	0.000
98	C	122	SER	0	-0.050	-0.019	31.138	0.008	0.008	0.000	0.000	0.000
99	C	123	VAL	0	-0.001	0.009	26.336	0.009	0.009	0.000	0.000	0.000
100	C	124	LEU	0	-0.001	-0.013	26.533	0.014	0.014	0.000	0.000	0.000
101	C	125	GLN	0	-0.008	-0.016	26.688	0.004	0.004	0.000	0.000	0.000
102	C	126	ALA	0	0.003	0.010	26.076	0.005	0.005	0.000	0.000	0.000
103	C	127	LYS	1	0.868	0.926	18.674	-0.263	-0.263	0.000	0.000	0.000
104	C	128	ASN	0	-0.080	-0.026	22.565	0.005	0.005	0.000	0.000	0.000
105	C	129	TYR	0	0.031	0.023	20.593	0.014	0.014	0.000	0.000	0.000
106	C	130	THR	0	0.035	0.015	25.161	-0.009	-0.009	0.000	0.000	0.000
107	C	131	ILE	0	-0.020	-0.008	27.656	-0.001	-0.001	0.000	0.000	0.000
108	C	132	THR	0	-0.008	-0.016	30.848	-0.001	-0.001	0.000	0.000	0.000
109	C	133	GLN	0	-0.005	0.007	33.270	-0.004	-0.004	0.000	0.000	0.000
110	C	134	ARG	1	0.802	0.857	35.032	-0.082	-0.082	0.000	0.000	0.000
111	C	135	ASP	-1	-0.819	-0.897	37.402	0.057	0.057	0.000	0.000	0.000
112	C	136	ASP	-1	-0.750	-0.866	39.803	0.076	0.076	0.000	0.000	0.000
113	C	137	ALA	0	-0.054	-0.011	41.110	-0.001	-0.001	0.000	0.000	0.000
114	C	138	GLY	0	0.029	0.013	43.020	-0.002	-0.002	0.000	0.000	0.000
115	C	139	GLN	0	-0.080	-0.045	39.545	0.000	0.000	0.000	0.000	0.000
116	C	140	THR	0	-0.005	-0.035	36.836	0.003	0.003	0.000	0.000	0.000
117	C	141	LEU	0	0.005	0.013	31.037	0.000	0.000	0.000	0.000	0.000
118	C	142	THR	0	-0.014	-0.010	32.493	-0.001	-0.001	0.000	0.000	0.000
119	C	143	THR	0	-0.020	-0.024	27.261	-0.001	-0.001	0.000	0.000	0.000
120	C	144	ASP	-1	-0.832	-0.915	26.823	0.125	0.125	0.000	0.000	0.000
121	C	145	TRP	0	-0.053	-0.046	23.695	0.004	0.004	0.000	0.000	0.000
122	C	146	VAL	0	-0.004	0.007	20.475	0.012	0.012	0.000	0.000	0.000
123	C	147	GLN	0	-0.024	-0.013	15.278	-0.034	-0.034	0.000	0.000	0.000
124	C	148	TRP	0	-0.006	-0.007	16.241	0.024	0.024	0.000	0.000	0.000
125	C	149	ASN	0	-0.008	-0.022	9.259	0.033	0.033	0.000	0.000	0.000
126	C	150	ARG	1	0.834	0.891	11.428	-0.146	-0.146	0.000	0.000	0.000
127	C	151	LEU	0	0.062	0.030	5.216	-0.137	-0.038	-0.001	-0.011	-0.088
128	C	152	ASP	-1	-0.803	-0.859	7.573	0.024	0.024	0.000	0.000	0.000
129	C	153	GLU	-1	-0.788	-0.860	10.266	-0.012	-0.012	0.000	0.000	0.000
130	C	154	ASP	-1	-0.753	-0.858	9.968	-0.024	-0.024	0.000	0.000	0.000
131	C	155	GLU	-1	-0.894	-0.933	11.129	0.170	0.170	0.000	0.000	0.000
132	C	156	GLN	0	0.011	0.003	10.483	-0.037	-0.037	0.000	0.000	0.000
133	C	157	TYR	0	0.027	-0.006	14.658	-0.027	-0.027	0.000	0.000	0.000
134	C	158	ARG	1	0.849	0.917	18.216	-0.136	-0.136	0.000	0.000	0.000
135	C	159	GLY	0	0.018	0.012	21.101	-0.019	-0.019	0.000	0.000	0.000
136	C	160	ARG	1	0.858	0.937	23.856	-0.089	-0.089	0.000	0.000	0.000
137	C	161	TYR	0	0.007	-0.029	23.277	-0.005	-0.005	0.000	0.000	0.000
138	C	162	GLN	0	0.010	0.030	29.371	-0.001	-0.001	0.000	0.000	0.000
139	C	163	ILE	0	-0.011	-0.013	28.139	0.002	0.002	0.000	0.000	0.000
140	C	164	SER	0	-0.043	-0.016	32.579	-0.004	-0.004	0.000	0.000	0.000
141	C	165	VAL	0	0.026	0.027	35.430	0.002	0.002	0.000	0.000	0.000
142	C	166	LYS	1	0.875	0.938	37.751	-0.066	-0.066	0.000	0.000	0.000
143	C	167	PRO	0	-0.011	0.000	40.833	0.000	0.000	0.000	0.000	0.000
144	C	168	GLN	0	0.009	0.007	42.284	-0.001	-0.001	0.000	0.000	0.000
145	C	169	GLY	0	0.023	0.007	44.132	-0.003	-0.003	0.000	0.000	0.000
146	C	170	TYR	0	-0.028	-0.014	45.802	0.000	0.000	0.000	0.000	0.000
147	C	171	GLN	0	0.029	0.042	41.578	0.002	0.002	0.000	0.000	0.000
148	C	172	GLN	0	0.013	-0.024	38.804	0.001	0.001	0.000	0.000	0.000
149	C	173	ALA	0	0.018	0.029	37.104	0.002	0.002	0.000	0.000	0.000
150	C	174	VAL	0	0.048	0.019	31.600	0.000	0.000	0.000	0.000	0.000
151	C	175	THR	0	-0.066	-0.040	33.450	-0.002	-0.002	0.000	0.000	0.000
152	C	176	VAL	0	0.027	0.007	27.472	0.003	0.003	0.000	0.000	0.000
153	C	177	LYS	1	0.854	0.908	30.934	-0.068	-0.068	0.000	0.000	0.000
154	C	178	LEU	0	-0.006	0.002	25.066	0.004	0.004	0.000	0.000	0.000
155	C	179	LEU	0	0.000	0.007	28.971	-0.006	-0.006	0.000	0.000	0.000
156	C	180	ASN	0	-0.023	-0.014	28.573	-0.005	-0.005	0.000	0.000	0.000
157	C	181	LEU	0	0.041	0.029	21.766	0.011	0.011	0.000	0.000	0.000
158	C	182	GLU	-1	-0.845	-0.906	22.846	0.127	0.127	0.000	0.000	0.000
159	C	183	GLN	0	0.009	0.009	16.437	0.006	0.006	0.000	0.000	0.000
160	C	184	ALA	0	-0.006	-0.006	16.983	-0.013	-0.013	0.000	0.000	0.000
161	C	185	GLY	0	0.031	0.019	19.086	-0.012	-0.012	0.000	0.000	0.000
162	C	186	LYS	1	0.826	0.912	19.300	-0.120	-0.120	0.000	0.000	0.000
163	C	187	PRO	0	-0.004	-0.008	23.776	0.006	0.006	0.000	0.000	0.000
164	C	188	VAL	0	-0.024	-0.007	22.412	-0.008	-0.008	0.000	0.000	0.000
165	C	189	ALA	0	0.022	-0.002	25.656	0.004	0.004	0.000	0.000	0.000
166	C	190	ASP	-1	-0.792	-0.840	23.253	0.049	0.049	0.000	0.000	0.000
167	C	191	ALA	0	0.043	0.002	26.036	0.008	0.008	0.000	0.000	0.000
168	C	192	ALA	0	0.020	0.025	22.726	0.006	0.006	0.000	0.000	0.000
169	C	193	SER	0	-0.034	-0.058	21.345	0.017	0.017	0.000	0.000	0.000
170	C	194	MET	0	-0.004	0.004	22.368	0.018	0.018	0.000	0.000	0.000
171	C	195	GLN	0	-0.008	-0.009	25.393	0.002	0.002	0.000	0.000	0.000
172	C	196	ARG	1	0.805	0.903	17.703	-0.062	-0.062	0.000	0.000	0.000
173	C	197	TYR	0	0.040	-0.015	16.086	0.034	0.034	0.000	0.000	0.000
174	C	198	SER	0	-0.036	-0.008	21.898	0.010	0.010	0.000	0.000	0.000
175	C	199	THR	0	-0.069	-0.041	23.073	0.002	0.002	0.000	0.000	0.000
176	C	200	GLU	-1	-0.887	-0.927	17.382	0.270	0.270	0.000	0.000	0.000
177	C	201	MET	0	-0.030	0.011	21.299	0.016	0.016	0.000	0.000	0.000
178	C	202	MET	0	0.008	0.017	23.805	0.000	0.000	0.000	0.000	0.000
179	C	203	ASN	0	0.021	0.011	21.787	-0.015	-0.015	0.000	0.000	0.000
180	C	204	VAL	0	-0.006	-0.001	20.222	0.006	0.006	0.000	0.000	0.000
181	C	205	ILE	0	0.003	0.001	22.745	-0.003	-0.003	0.000	0.000	0.000
182	C	206	SER	0	-0.035	-0.032	26.145	-0.009	-0.009	0.000	0.000	0.000
183	C	207	ALA	0	0.026	0.009	22.855	-0.007	-0.007	0.000	0.000	0.000
184	C	208	GLY	0	0.011	0.012	24.803	0.002	0.002	0.000	0.000	0.000
185	C	209	LEU	0	-0.032	-0.028	26.061	-0.007	-0.007	0.000	0.000	0.000
186	C	210	ASP	-1	-0.879	-0.935	26.856	0.115	0.115	0.000	0.000	0.000
187	C	211	LYS	1	0.837	0.925	23.687	-0.162	-0.162	0.000	0.000	0.000
188	C	212	SER	0	-0.039	-0.010	27.208	-0.007	-0.007	0.000	0.000	0.000
189	C	213	ALA	0	0.010	-0.002	30.436	-0.006	-0.006	0.000	0.000	0.000
190	C	214	THR	0	-0.008	-0.027	28.549	-0.003	-0.003	0.000	0.000	0.000
191	C	215	ASP	-1	-0.833	-0.912	27.469	0.138	0.138	0.000	0.000	0.000
192	C	216	ALA	0	-0.023	-0.002	30.676	-0.006	-0.006	0.000	0.000	0.000
193	C	217	ALA	0	0.016	0.007	34.183	-0.005	-0.005	0.000	0.000	0.000
194	C	218	ASN	0	0.018	0.012	30.266	-0.011	-0.011	0.000	0.000	0.000
195	C	219	ALA	0	-0.004	-0.007	33.380	-0.004	-0.004	0.000	0.000	0.000
196	C	220	ALA	0	-0.012	-0.010	34.917	-0.004	-0.004	0.000	0.000	0.000
197	C	221	GLN	0	0.015	0.004	36.895	-0.003	-0.003	0.000	0.000	0.000
198	C	222	ASN	0	-0.035	-0.005	34.952	0.000	0.000	0.000	0.000	0.000
199	C	223	ARG	1	0.910	0.951	37.621	-0.069	-0.069	0.000	0.000	0.000
200	C	224	ALA	0	0.019	0.022	40.074	-0.002	-0.002	0.000	0.000	0.000
201	C	225	SER	0	-0.010	0.013	43.104	0.000	0.000	0.000	0.000	0.000
202	C	226	THR	0	-0.028	-0.016	45.505	-0.002	-0.002	0.000	0.000	0.000
203	C	227	THR	0	0.011	-0.010	46.809	0.000	0.000	0.000	0.000	0.000
204	C	228	MET	0	-0.013	-0.018	44.273	0.001	0.001	0.000	0.000	0.000
205	C	229	ASP	-1	-0.855	-0.894	45.619	0.036	0.036	0.000	0.000	0.000
206	C	230	VAL	0	-0.023	0.004	45.710	0.001	0.001	0.000	0.000	0.000
207	C	231	GLN	0	0.017	0.006	48.230	-0.001	-0.001	0.000	0.000	0.000
208	C	232	SER	0	0.000	-0.018	50.125	0.001	0.001	0.000	0.000	0.000
209	C	233	ALA	0	-0.048	-0.034	50.483	0.000	0.000	0.000	0.000	0.000
210	C	234	ALA	0	0.042	-0.002	52.591	-0.001	-0.001	0.000	0.000	0.000
211	C	235	ASP	-1	-0.776	-0.871	49.239	0.019	0.019	0.000	0.000	0.000
212	C	236	ASP	-1	-0.897	-0.927	50.435	0.023	0.023	0.000	0.000	0.000
213	C	237	THR	0	-0.150	-0.099	50.844	-0.002	-0.002	0.000	0.000	0.000
214	C	238	GLY	0	-0.021	-0.008	53.711	-0.001	-0.001	0.000	0.000	0.000
215	C	239	LEU	0	-0.068	-0.016	51.646	-0.001	-0.001	0.000	0.000	0.000
216	C	240	PRO	0	-0.025	0.004	52.709	0.001	0.001	0.000	0.000	0.000
217	C	241	MET	0	-0.040	-0.010	47.567	0.001	0.001	0.000	0.000	0.000
218	C	242	LEU	0	0.023	0.019	46.691	0.000	0.000	0.000	0.000	0.000
219	C	243	VAL	0	0.000	-0.010	45.972	0.001	0.001	0.000	0.000	0.000
220	C	244	VAL	0	0.001	0.002	42.248	-0.001	-0.001	0.000	0.000	0.000
221	C	245	ARG	1	0.812	0.888	43.185	-0.037	-0.037	0.000	0.000	0.000
222	C	246	GLY	0	0.049	0.024	39.314	0.002	0.002	0.000	0.000	0.000
223	C	247	PRO	0	0.002	0.001	35.948	-0.002	-0.002	0.000	0.000	0.000
224	C	248	PHE	0	0.051	0.038	32.930	0.004	0.004	0.000	0.000	0.000
225	C	249	ASN	0	-0.015	-0.010	30.851	0.003	0.003	0.000	0.000	0.000
226	C	250	VAL	0	-0.030	-0.009	31.988	0.005	0.005	0.000	0.000	0.000
227	C	251	VAL	0	0.038	0.024	34.029	0.001	0.001	0.000	0.000	0.000
228	C	252	TRP	0	0.012	0.015	30.476	-0.001	-0.001	0.000	0.000	0.000
229	C	253	GLN	0	-0.014	-0.016	28.552	0.001	0.001	0.000	0.000	0.000
230	C	254	ARG	1	0.822	0.898	31.949	-0.074	-0.074	0.000	0.000	0.000
231	C	255	LEU	0	0.034	0.028	35.184	-0.003	-0.003	0.000	0.000	0.000
232	C	256	PRO	0	0.041	0.013	32.527	-0.003	-0.003	0.000	0.000	0.000
233	C	257	ALA	0	-0.018	-0.002	34.671	-0.002	-0.002	0.000	0.000	0.000
234	C	258	ALA	0	0.014	0.012	36.438	-0.002	-0.002	0.000	0.000	0.000
235	C	259	LEU	0	-0.007	-0.014	37.899	-0.003	-0.003	0.000	0.000	0.000
236	C	260	GLU	-1	-0.892	-0.928	38.227	0.037	0.037	0.000	0.000	0.000
237	C	261	LYS	1	0.830	0.898	38.925	-0.048	-0.048	0.000	0.000	0.000
238	C	262	VAL	0	0.015	0.016	43.261	-0.002	-0.002	0.000	0.000	0.000
239	C	263	GLY	0	0.056	0.043	43.884	-0.002	-0.002	0.000	0.000	0.000
240	C	264	MET	0	-0.049	-0.028	41.815	-0.003	-0.003	0.000	0.000	0.000
241	C	265	LYS	1	0.902	0.954	35.684	-0.023	-0.023	0.000	0.000	0.000
242	C	266	VAL	0	0.033	0.006	34.219	-0.002	-0.002	0.000	0.000	0.000
243	C	267	THR	0	-0.061	-0.037	35.139	0.001	0.001	0.000	0.000	0.000
244	C	268	ASP	-1	-0.824	-0.883	33.416	0.026	0.026	0.000	0.000	0.000
245	C	269	SER	0	0.011	-0.020	30.355	0.003	0.003	0.000	0.000	0.000
246	C	270	THR	0	-0.001	0.004	30.496	0.007	0.007	0.000	0.000	0.000
247	C	271	ARG	1	0.865	0.910	28.251	-0.091	-0.091	0.000	0.000	0.000
248	C	272	SER	0	-0.025	-0.025	29.599	0.000	0.000	0.000	0.000	0.000
249	C	273	GLN	0	0.011	0.006	31.553	-0.003	-0.003	0.000	0.000	0.000
250	C	274	GLY	0	0.039	0.029	34.604	-0.002	-0.002	0.000	0.000	0.000
251	C	275	ASN	0	-0.027	0.006	35.456	-0.002	-0.002	0.000	0.000	0.000
252	C	276	MET	0	-0.016	-0.007	33.900	0.003	0.003	0.000	0.000	0.000
253	C	277	ALA	0	0.035	0.026	37.086	-0.003	-0.003	0.000	0.000	0.000
254	C	278	VAL	0	0.012	-0.006	38.025	0.003	0.003	0.000	0.000	0.000
255	C	279	THR	0	-0.028	-0.026	40.344	-0.001	-0.001	0.000	0.000	0.000
256	C	280	TYR	0	-0.047	-0.021	42.320	0.002	0.002	0.000	0.000	0.000
257	C	281	LYS	1	0.872	0.906	45.175	-0.015	-0.015	0.000	0.000	0.000
258	C	282	PRO	0	-0.002	0.010	47.421	0.001	0.001	0.000	0.000	0.000
259	C	283	LEU	0	-0.012	0.010	46.211	-0.001	-0.001	0.000	0.000	0.000
260	C	284	SER	0	-0.062	-0.066	50.282	-0.001	-0.001	0.000	0.000	0.000
261	C	285	ASP	-1	-0.930	-0.988	53.486	0.016	0.016	0.000	0.000	0.000
262	C	286	SER	0	-0.109	-0.042	53.210	0.000	0.000	0.000	0.000	0.000
263	C	287	ASP	-1	-0.800	-0.875	49.263	0.022	0.022	0.000	0.000	0.000
264	C	288	TRP	0	-0.008	-0.001	49.091	0.002	0.002	0.000	0.000	0.000
265	C	289	GLN	0	-0.079	-0.051	52.263	0.001	0.001	0.000	0.000	0.000
266	C	290	GLU	-1	-0.860	-0.927	49.887	0.026	0.026	0.000	0.000	0.000
267	C	291	LEU	0	-0.074	-0.021	46.611	0.002	0.002	0.000	0.000	0.000
268	C	292	GLY	0	-0.013	0.000	49.751	0.001	0.001	0.000	0.000	0.000
269	C	293	ALA	0	-0.042	-0.031	51.713	0.000	0.000	0.000	0.000	0.000
270	C	294	SER	0	-0.007	-0.008	53.229	0.000	0.000	0.000	0.000	0.000
271	C	295	ASP	-1	-0.802	-0.900	53.700	0.018	0.018	0.000	0.000	0.000
272	C	296	PRO	0	-0.026	-0.006	50.969	-0.001	-0.001	0.000	0.000	0.000
273	C	297	GLY	0	-0.015	0.000	54.279	-0.001	-0.001	0.000	0.000	0.000
274	C	298	LEU	0	-0.054	-0.031	50.193	-0.001	-0.001	0.000	0.000	0.000
275	C	299	ALA	0	0.023	0.013	52.753	0.000	0.000	0.000	0.000	0.000
276	C	300	SER	0	0.003	0.015	48.682	0.001	0.001	0.000	0.000	0.000
277	C	301	GLY	0	0.002	-0.001	47.282	-0.002	-0.002	0.000	0.000	0.000
278	C	302	ASP	-1	-0.876	-0.920	42.034	0.014	0.014	0.000	0.000	0.000
279	C	303	TYR	0	-0.015	-0.008	44.217	-0.001	-0.001	0.000	0.000	0.000
280	C	304	LYS	1	0.785	0.871	39.744	-0.021	-0.021	0.000	0.000	0.000
281	C	305	LEU	0	-0.014	-0.004	39.360	0.000	0.000	0.000	0.000	0.000
282	C	306	GLN	0	-0.002	0.009	39.013	-0.002	-0.002	0.000	0.000	0.000
283	C	307	VAL	0	0.014	0.000	37.363	0.000	0.000	0.000	0.000	0.000
284	C	308	GLY	0	0.026	-0.001	39.342	-0.001	-0.001	0.000	0.000	0.000
285	C	309	ASP	-1	-0.890	-0.951	37.562	0.056	0.056	0.000	0.000	0.000
286	C	310	LEU	0	0.021	0.013	39.710	-0.003	-0.003	0.000	0.000	0.000
287	C	311	ASP	-1	-0.843	-0.916	40.560	0.045	0.045	0.000	0.000	0.000
288	C	312	ASN	0	-0.075	-0.045	40.137	0.005	0.005	0.000	0.000	0.000
289	C	313	ARG	1	0.831	0.917	41.730	-0.040	-0.040	0.000	0.000	0.000
290	C	314	SER	0	0.040	0.016	39.442	0.002	0.002	0.000	0.000	0.000
291	C	315	SER	0	-0.002	0.011	41.728	-0.001	-0.001	0.000	0.000	0.000
292	C	316	LEU	0	-0.024	-0.023	40.440	0.002	0.002	0.000	0.000	0.000
293	C	317	GLN	0	-0.011	-0.012	43.889	-0.002	-0.002	0.000	0.000	0.000
294	C	318	PHE	0	0.033	0.004	42.959	0.001	0.001	0.000	0.000	0.000
295	C	319	ILE	0	-0.018	-0.012	44.428	-0.001	-0.001	0.000	0.000	0.000
296	C	320	ASP	-1	-0.742	-0.884	46.740	0.010	0.010	0.000	0.000	0.000
297	C	321	PRO	0	-0.003	0.007	46.904	-0.001	-0.001	0.000	0.000	0.000
298	C	322	LYS	1	0.788	0.888	47.956	-0.006	-0.006	0.000	0.000	0.000
299	C	323	GLY	0	-0.014	-0.011	48.369	-0.001	-0.001	0.000	0.000	0.000
300	C	324	HIS	0	-0.025	-0.001	49.416	0.000	0.000	0.000	0.000	0.000
301	C	325	THR	0	0.021	0.015	49.159	0.001	0.001	0.000	0.000	0.000
302	C	326	LEU	0	-0.020	-0.004	49.812	-0.001	-0.001	0.000	0.000	0.000
303	C	327	THR	0	0.014	-0.007	52.839	0.000	0.000	0.000	0.000	0.000
304	C	328	GLN	0	-0.011	-0.041	54.847	0.000	0.000	0.000	0.000	0.000
305	C	329	SER	0	-0.031	-0.005	56.366	0.001	0.001	0.000	0.000	0.000
306	C	330	GLN	0	0.093	0.050	53.787	0.000	0.000	0.000	0.000	0.000
307	C	331	ASN	0	-0.051	-0.030	50.717	0.002	0.002	0.000	0.000	0.000
308	C	332	ASP	-1	-0.754	-0.865	52.212	0.023	0.023	0.000	0.000	0.000
309	C	333	ALA	0	-0.017	0.005	54.769	0.001	0.001	0.000	0.000	0.000
310	C	334	LEU	0	0.015	-0.001	48.797	0.001	0.001	0.000	0.000	0.000
311	C	335	VAL	0	-0.018	0.002	49.852	0.002	0.002	0.000	0.000	0.000
312	C	336	ALA	0	-0.005	0.005	50.281	0.002	0.002	0.000	0.000	0.000
313	C	337	VAL	0	0.037	0.022	47.937	0.001	0.001	0.000	0.000	0.000
314	C	338	PHE	0	0.022	-0.005	42.970	0.002	0.002	0.000	0.000	0.000
315	C	339	GLN	0	-0.018	-0.017	45.860	0.003	0.003	0.000	0.000	0.000
316	C	340	ALA	0	0.025	0.037	47.414	0.002	0.002	0.000	0.000	0.000
317	C	341	ALA	0	-0.008	-0.002	43.371	0.002	0.002	0.000	0.000	0.000
318	C	342	PHE	0	-0.066	-0.037	39.160	0.004	0.004	0.000	0.000	0.000
319	C	343	SER	0	-0.025	-0.003	43.697	0.001	0.001	0.000	0.000	0.000
320	C	344	LYS	1	0.875	0.927	41.072	-0.050	-0.050	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:25:CYS)