FMO DATABASE

FMODB ID: 52QVZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3693932.015521
FMO2-HF: Nuclear repulsion	3572798.619812
FMO2-HF: Total energy	-121133.395709
FMO2-MP2: Total energy	-121485.882054

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.
-4.637	-0.613	0.514	-1.766	-2.772	-0.01

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 : -0.038 / q_NPA : -0.038

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	27	SER	0	0.011	0.029	2.783	-4.646	-1.090	0.472	-1.692	-2.336	-0.010
4	C	28	ASP	-1	-0.881	-0.925	4.382	-0.605	-0.427	0.000	-0.021	-0.156	0.000
5	C	29	SER	0	-0.064	-0.039	6.598	0.068	0.068	0.000	0.000	0.000	0.000
6	C	30	ARG	1	0.996	0.990	8.020	0.346	0.346	0.000	0.000	0.000	0.000
7	C	31	TYR	0	0.003	0.006	6.433	-0.082	-0.082	0.000	0.000	0.000	0.000
8	C	32	LYS	1	0.850	0.924	6.378	1.443	1.443	0.000	0.000	0.000	0.000
9	C	33	ARG	1	0.863	0.964	11.738	0.382	0.382	0.000	0.000	0.000	0.000
10	C	34	GLN	0	0.008	0.024	14.697	0.064	0.064	0.000	0.000	0.000	0.000
11	C	35	VAL	0	0.040	0.026	17.212	-0.029	-0.029	0.000	0.000	0.000	0.000
12	C	36	SER	0	-0.044	-0.031	17.942	-0.025	-0.025	0.000	0.000	0.000	0.000
13	C	37	GLY	0	0.016	0.007	19.590	0.026	0.026	0.000	0.000	0.000	0.000
14	C	38	ASP	-1	-0.939	-0.969	21.769	-0.197	-0.197	0.000	0.000	0.000	0.000
15	C	39	GLU	-1	-0.783	-0.899	23.150	-0.185	-0.185	0.000	0.000	0.000	0.000
16	C	40	ALA	0	0.034	0.023	25.743	0.014	0.014	0.000	0.000	0.000	0.000
17	C	41	TYR	0	-0.007	-0.010	25.927	0.007	0.007	0.000	0.000	0.000	0.000
18	C	42	LEU	0	-0.058	-0.033	26.301	0.009	0.009	0.000	0.000	0.000	0.000
19	C	43	GLU	-1	-0.938	-0.967	29.247	-0.114	-0.114	0.000	0.000	0.000	0.000
20	C	44	ALA	0	-0.083	-0.023	32.860	0.007	0.007	0.000	0.000	0.000	0.000
21	C	45	ALA	0	-0.007	-0.003	35.532	0.004	0.004	0.000	0.000	0.000	0.000
22	C	46	PRO	0	-0.007	0.002	39.142	0.000	0.000	0.000	0.000	0.000	0.000
23	C	47	LEU	0	0.008	-0.013	40.699	0.002	0.002	0.000	0.000	0.000	0.000
24	C	48	ALA	0	-0.021	0.008	43.222	0.003	0.003	0.000	0.000	0.000	0.000
25	C	49	GLU	-1	-0.939	-0.963	46.610	-0.044	-0.044	0.000	0.000	0.000	0.000
26	C	50	LEU	0	-0.049	-0.030	49.538	0.002	0.002	0.000	0.000	0.000	0.000
27	C	51	HIS	0	0.015	0.000	52.743	0.001	0.001	0.000	0.000	0.000	0.000
28	C	52	ALA	0	-0.004	0.000	55.998	0.000	0.000	0.000	0.000	0.000	0.000
29	C	53	PRO	0	0.011	0.009	59.008	0.001	0.001	0.000	0.000	0.000	0.000
30	C	54	ALA	0	0.008	-0.010	61.907	0.001	0.001	0.000	0.000	0.000	0.000
31	C	55	GLY	0	-0.011	0.001	65.393	0.000	0.000	0.000	0.000	0.000	0.000
32	C	56	MET	0	-0.031	-0.022	62.796	0.000	0.000	0.000	0.000	0.000	0.000
33	C	57	ILE	0	-0.009	0.018	60.246	0.000	0.000	0.000	0.000	0.000	0.000
34	C	58	LEU	0	0.032	0.002	55.691	0.000	0.000	0.000	0.000	0.000	0.000
35	C	59	PRO	0	-0.012	-0.015	56.000	0.001	0.001	0.000	0.000	0.000	0.000
36	C	60	VAL	0	0.020	0.022	52.817	-0.001	-0.001	0.000	0.000	0.000	0.000
37	C	61	THR	0	-0.009	-0.020	49.333	-0.003	-0.003	0.000	0.000	0.000	0.000
38	C	62	SER	0	-0.086	-0.037	51.746	0.002	0.002	0.000	0.000	0.000	0.000
39	C	63	GLY	0	0.001	0.003	49.418	0.001	0.001	0.000	0.000	0.000	0.000
40	C	64	ASP	-1	-0.846	-0.924	44.694	-0.052	-0.052	0.000	0.000	0.000	0.000
41	C	65	TYR	0	-0.075	-0.044	41.512	-0.001	-0.001	0.000	0.000	0.000	0.000
42	C	66	ALA	0	0.032	0.034	43.414	-0.001	-0.001	0.000	0.000	0.000	0.000
43	C	67	ILE	0	0.002	-0.013	38.821	-0.002	-0.002	0.000	0.000	0.000	0.000
44	C	68	PRO	0	-0.034	0.006	40.485	0.002	0.002	0.000	0.000	0.000	0.000
45	C	69	VAL	0	0.033	0.013	39.026	-0.004	-0.004	0.000	0.000	0.000	0.000
46	C	70	THR	0	0.031	-0.007	36.710	0.004	0.004	0.000	0.000	0.000	0.000
47	C	71	ASN	0	-0.009	-0.012	37.512	0.000	0.000	0.000	0.000	0.000	0.000
48	C	72	GLY	0	-0.056	0.038	34.023	-0.002	-0.002	0.000	0.000	0.000	0.000
49	C	73	SER	0	-0.022	-0.031	32.410	0.005	0.005	0.000	0.000	0.000	0.000
50	C	74	GLY	0	0.016	-0.016	29.434	0.004	0.004	0.000	0.000	0.000	0.000
51	C	75	ALA	0	-0.031	-0.007	24.514	0.000	0.000	0.000	0.000	0.000	0.000
52	C	76	VAL	0	0.021	0.006	26.343	-0.001	-0.001	0.000	0.000	0.000	0.000
53	C	77	GLY	0	0.040	0.019	24.453	-0.003	-0.003	0.000	0.000	0.000	0.000
54	C	78	LYS	1	0.829	0.885	17.756	0.315	0.315	0.000	0.000	0.000	0.000
55	C	79	ALA	0	-0.023	-0.003	19.768	-0.012	-0.012	0.000	0.000	0.000	0.000
56	C	80	LEU	0	-0.044	-0.016	20.987	0.007	0.007	0.000	0.000	0.000	0.000
57	C	81	ASP	-1	-0.754	-0.888	17.505	-0.239	-0.239	0.000	0.000	0.000	0.000
58	C	82	ILE	0	-0.042	-0.017	17.956	0.026	0.026	0.000	0.000	0.000	0.000
59	C	83	ARG	1	0.742	0.862	13.440	0.190	0.190	0.000	0.000	0.000	0.000
60	C	84	PRO	0	-0.005	0.005	16.377	0.024	0.024	0.000	0.000	0.000	0.000
61	C	85	PRO	0	-0.003	-0.009	19.118	0.006	0.006	0.000	0.000	0.000	0.000
62	C	86	ALA	0	0.005	0.016	19.492	0.003	0.003	0.000	0.000	0.000	0.000
63	C	87	GLN	0	0.060	0.016	20.969	0.003	0.003	0.000	0.000	0.000	0.000
64	C	88	PRO	0	-0.028	-0.015	23.317	0.006	0.006	0.000	0.000	0.000	0.000
65	C	89	LEU	0	-0.016	-0.004	20.747	-0.004	-0.004	0.000	0.000	0.000	0.000
66	C	90	ALA	0	0.008	-0.009	25.366	0.008	0.008	0.000	0.000	0.000	0.000
67	C	91	LEU	0	-0.039	-0.005	23.863	-0.003	-0.003	0.000	0.000	0.000	0.000
68	C	92	VAL	0	-0.015	0.004	27.833	0.000	0.000	0.000	0.000	0.000	0.000
69	C	93	SER	0	0.047	0.011	31.499	-0.004	-0.004	0.000	0.000	0.000	0.000
70	C	94	GLY	0	0.012	0.017	34.006	0.001	0.001	0.000	0.000	0.000	0.000
71	C	95	ALA	0	-0.013	0.005	31.892	0.001	0.001	0.000	0.000	0.000	0.000
72	C	96	ARG	1	0.924	0.955	32.805	-0.007	-0.007	0.000	0.000	0.000	0.000
73	C	97	THR	0	0.032	0.020	28.222	0.003	0.003	0.000	0.000	0.000	0.000
74	C	98	GLN	0	-0.024	-0.011	31.008	-0.002	-0.002	0.000	0.000	0.000	0.000
75	C	99	PHE	0	0.010	0.000	26.493	0.004	0.004	0.000	0.000	0.000	0.000
76	C	100	THR	0	-0.013	-0.007	30.602	-0.005	-0.005	0.000	0.000	0.000	0.000
77	C	101	GLY	0	0.041	0.031	32.306	0.005	0.005	0.000	0.000	0.000	0.000
78	C	102	ASP	-1	-0.849	-0.932	28.953	0.010	0.010	0.000	0.000	0.000	0.000
79	C	103	THR	0	-0.037	-0.033	29.127	0.008	0.008	0.000	0.000	0.000	0.000
80	C	104	ALA	0	-0.002	0.016	27.061	-0.006	-0.006	0.000	0.000	0.000	0.000
81	C	105	SER	0	-0.008	-0.032	29.190	0.006	0.006	0.000	0.000	0.000	0.000
82	C	106	LEU	0	0.011	0.017	28.995	-0.004	-0.004	0.000	0.000	0.000	0.000
83	C	107	LEU	0	-0.073	-0.032	31.949	0.003	0.003	0.000	0.000	0.000	0.000
84	C	108	VAL	0	0.033	0.003	33.331	-0.001	-0.001	0.000	0.000	0.000	0.000
85	C	109	GLU	-1	-0.938	-0.978	36.306	0.017	0.017	0.000	0.000	0.000	0.000
86	C	110	ASN	0	0.029	0.013	37.110	0.000	0.000	0.000	0.000	0.000	0.000
87	C	111	GLY	0	0.012	0.006	40.747	-0.001	-0.001	0.000	0.000	0.000	0.000
88	C	112	ARG	1	0.956	0.955	41.410	-0.036	-0.036	0.000	0.000	0.000	0.000
89	C	113	GLY	0	0.026	0.003	40.309	0.001	0.001	0.000	0.000	0.000	0.000
90	C	114	ASN	0	0.059	0.027	39.623	0.002	0.002	0.000	0.000	0.000	0.000
91	C	115	THR	0	-0.029	-0.015	39.776	0.001	0.001	0.000	0.000	0.000	0.000
92	C	116	LEU	0	0.013	0.021	33.477	0.003	0.003	0.000	0.000	0.000	0.000
93	C	117	TRP	0	-0.014	0.008	35.109	0.005	0.005	0.000	0.000	0.000	0.000
94	C	118	PRO	0	0.024	-0.012	34.653	0.004	0.004	0.000	0.000	0.000	0.000
95	C	119	GLN	0	-0.007	0.009	33.282	0.002	0.002	0.000	0.000	0.000	0.000
96	C	120	VAL	0	0.040	0.017	29.889	0.007	0.007	0.000	0.000	0.000	0.000
97	C	121	VAL	0	-0.015	0.002	29.924	0.007	0.007	0.000	0.000	0.000	0.000
98	C	122	SER	0	-0.045	-0.017	30.811	0.010	0.010	0.000	0.000	0.000	0.000
99	C	123	VAL	0	0.015	0.015	25.579	0.009	0.009	0.000	0.000	0.000	0.000
100	C	124	LEU	0	-0.021	-0.026	25.789	0.013	0.013	0.000	0.000	0.000	0.000
101	C	125	GLN	0	-0.042	-0.031	26.451	0.006	0.006	0.000	0.000	0.000	0.000
102	C	126	ALA	0	-0.011	0.018	25.647	0.007	0.007	0.000	0.000	0.000	0.000
103	C	127	LYS	1	0.889	0.943	17.955	-0.168	-0.168	0.000	0.000	0.000	0.000
104	C	128	ASN	0	-0.042	-0.006	22.385	0.001	0.001	0.000	0.000	0.000	0.000
105	C	129	TYR	0	0.026	0.011	19.911	0.004	0.004	0.000	0.000	0.000	0.000
106	C	130	THR	0	0.034	0.017	24.918	-0.004	-0.004	0.000	0.000	0.000	0.000
107	C	131	ILE	0	-0.007	-0.002	27.631	-0.007	-0.007	0.000	0.000	0.000	0.000
108	C	132	THR	0	0.006	-0.022	30.625	-0.001	-0.001	0.000	0.000	0.000	0.000
109	C	133	GLN	0	0.000	0.028	32.964	-0.002	-0.002	0.000	0.000	0.000	0.000
110	C	134	ARG	1	0.913	0.949	34.389	-0.071	-0.071	0.000	0.000	0.000	0.000
111	C	135	ASP	-1	-0.816	-0.917	36.611	0.041	0.041	0.000	0.000	0.000	0.000
112	C	136	ASP	-1	-0.809	-0.917	39.223	0.057	0.057	0.000	0.000	0.000	0.000
113	C	137	ALA	0	-0.062	-0.017	40.523	-0.002	-0.002	0.000	0.000	0.000	0.000
114	C	138	GLY	0	0.007	0.009	41.775	-0.002	-0.002	0.000	0.000	0.000	0.000
115	C	139	GLN	0	-0.047	-0.029	38.541	-0.001	-0.001	0.000	0.000	0.000	0.000
116	C	140	THR	0	-0.059	-0.048	35.948	0.000	0.000	0.000	0.000	0.000	0.000
117	C	141	LEU	0	-0.001	0.004	30.469	0.002	0.002	0.000	0.000	0.000	0.000
118	C	142	THR	0	-0.019	-0.013	32.033	-0.004	-0.004	0.000	0.000	0.000	0.000
119	C	143	THR	0	0.006	0.003	26.825	0.001	0.001	0.000	0.000	0.000	0.000
120	C	144	ASP	-1	-0.900	-0.965	26.969	0.107	0.107	0.000	0.000	0.000	0.000
121	C	145	TRP	0	-0.026	-0.033	23.234	-0.001	-0.001	0.000	0.000	0.000	0.000
122	C	146	VAL	0	-0.035	-0.003	19.825	0.014	0.014	0.000	0.000	0.000	0.000
123	C	147	GLN	0	0.018	0.005	15.710	-0.040	-0.040	0.000	0.000	0.000	0.000
124	C	148	TRP	0	-0.030	-0.010	14.821	0.026	0.026	0.000	0.000	0.000	0.000
125	C	149	ASN	0	-0.020	-0.027	9.181	-0.005	-0.005	0.000	0.000	0.000	0.000
126	C	150	ARG	1	0.831	0.882	10.049	0.116	0.116	0.000	0.000	0.000	0.000
127	C	151	LEU	0	0.084	0.030	3.177	-0.375	-0.085	0.042	-0.053	-0.280	0.000
128	C	152	ASP	-1	-0.903	-0.927	6.783	-0.542	-0.542	0.000	0.000	0.000	0.000
129	C	153	GLU	-1	-0.772	-0.892	9.236	-0.130	-0.130	0.000	0.000	0.000	0.000
130	C	154	ASP	-1	-0.786	-0.903	9.607	-0.379	-0.379	0.000	0.000	0.000	0.000
131	C	155	GLU	-1	-0.975	-0.985	10.961	0.114	0.114	0.000	0.000	0.000	0.000
132	C	156	GLN	0	0.006	0.014	9.927	-0.084	-0.084	0.000	0.000	0.000	0.000
133	C	157	TYR	0	-0.002	-0.007	14.421	0.000	0.000	0.000	0.000	0.000	0.000
134	C	158	ARG	1	0.916	0.957	17.656	-0.121	-0.121	0.000	0.000	0.000	0.000
135	C	159	GLY	0	0.009	-0.002	20.595	-0.019	-0.019	0.000	0.000	0.000	0.000
136	C	160	ARG	1	0.876	0.957	23.031	-0.051	-0.051	0.000	0.000	0.000	0.000
137	C	161	TYR	0	0.049	0.002	21.618	-0.005	-0.005	0.000	0.000	0.000	0.000
138	C	162	GLN	0	-0.004	0.019	27.994	0.005	0.005	0.000	0.000	0.000	0.000
139	C	163	ILE	0	-0.003	-0.002	27.300	-0.004	-0.004	0.000	0.000	0.000	0.000
140	C	164	SER	0	-0.063	-0.035	31.422	0.000	0.000	0.000	0.000	0.000	0.000
141	C	165	VAL	0	0.026	0.016	34.453	-0.002	-0.002	0.000	0.000	0.000	0.000
142	C	166	LYS	1	0.919	0.957	36.688	-0.032	-0.032	0.000	0.000	0.000	0.000
143	C	167	PRO	0	-0.017	0.005	39.332	-0.001	-0.001	0.000	0.000	0.000	0.000
144	C	168	GLN	0	0.033	0.024	41.165	0.001	0.001	0.000	0.000	0.000	0.000
145	C	169	GLY	0	0.008	0.010	42.199	-0.002	-0.002	0.000	0.000	0.000	0.000
146	C	170	TYR	0	-0.051	-0.029	43.881	0.000	0.000	0.000	0.000	0.000	0.000
147	C	171	GLN	0	0.006	0.032	39.905	-0.001	-0.001	0.000	0.000	0.000	0.000
148	C	172	GLN	0	0.062	-0.007	37.643	0.001	0.001	0.000	0.000	0.000	0.000
149	C	173	ALA	0	0.011	0.016	35.798	-0.001	-0.001	0.000	0.000	0.000	0.000
150	C	174	VAL	0	0.010	0.015	30.221	0.003	0.003	0.000	0.000	0.000	0.000
151	C	175	THR	0	-0.029	-0.012	31.997	-0.003	-0.003	0.000	0.000	0.000	0.000
152	C	176	VAL	0	0.008	0.000	26.101	0.006	0.006	0.000	0.000	0.000	0.000
153	C	177	LYS	1	0.957	0.995	29.448	-0.027	-0.027	0.000	0.000	0.000	0.000
154	C	178	LEU	0	-0.008	-0.009	23.748	0.008	0.008	0.000	0.000	0.000	0.000
155	C	179	LEU	0	-0.035	-0.011	27.640	-0.006	-0.006	0.000	0.000	0.000	0.000
156	C	180	ASN	0	-0.013	-0.012	27.804	0.000	0.000	0.000	0.000	0.000	0.000
157	C	181	LEU	0	0.061	0.037	21.321	0.009	0.009	0.000	0.000	0.000	0.000
158	C	182	GLU	-1	-0.957	-0.983	22.523	0.074	0.074	0.000	0.000	0.000	0.000
159	C	183	GLN	0	0.042	0.039	17.058	0.024	0.024	0.000	0.000	0.000	0.000
160	C	184	ALA	0	0.049	0.026	17.619	-0.001	-0.001	0.000	0.000	0.000	0.000
161	C	185	GLY	0	-0.046	-0.024	19.581	-0.005	-0.005	0.000	0.000	0.000	0.000
162	C	186	LYS	1	0.917	0.958	21.255	-0.061	-0.061	0.000	0.000	0.000	0.000
163	C	187	PRO	0	0.021	0.009	23.794	-0.002	-0.002	0.000	0.000	0.000	0.000
164	C	188	VAL	0	-0.015	0.006	21.871	-0.008	-0.008	0.000	0.000	0.000	0.000
165	C	189	ALA	0	0.006	-0.015	25.156	0.005	0.005	0.000	0.000	0.000	0.000
166	C	190	ASP	-1	-0.880	-0.909	22.755	-0.060	-0.060	0.000	0.000	0.000	0.000
167	C	191	ALA	0	0.025	0.001	25.449	0.005	0.005	0.000	0.000	0.000	0.000
168	C	192	ALA	0	0.049	0.016	21.751	0.005	0.005	0.000	0.000	0.000	0.000
169	C	193	SER	0	0.000	-0.020	20.375	0.000	0.000	0.000	0.000	0.000	0.000
170	C	194	MET	0	0.044	0.029	21.345	0.013	0.013	0.000	0.000	0.000	0.000
171	C	195	GLN	0	0.011	0.007	23.377	0.006	0.006	0.000	0.000	0.000	0.000
172	C	196	ARG	1	0.851	0.942	16.091	0.126	0.126	0.000	0.000	0.000	0.000
173	C	197	TYR	0	-0.041	-0.068	15.396	0.003	0.003	0.000	0.000	0.000	0.000
174	C	198	SER	0	0.043	0.027	20.544	0.018	0.018	0.000	0.000	0.000	0.000
175	C	199	THR	0	-0.102	-0.061	21.642	0.008	0.008	0.000	0.000	0.000	0.000
176	C	200	GLU	-1	-0.892	-0.897	16.092	0.025	0.025	0.000	0.000	0.000	0.000
177	C	201	MET	0	-0.018	0.005	19.814	0.018	0.018	0.000	0.000	0.000	0.000
178	C	202	MET	0	0.003	-0.003	22.532	0.007	0.007	0.000	0.000	0.000	0.000
179	C	203	ASN	0	0.046	0.007	19.638	0.003	0.003	0.000	0.000	0.000	0.000
180	C	204	VAL	0	-0.017	0.001	19.300	0.012	0.012	0.000	0.000	0.000	0.000
181	C	205	ILE	0	0.003	0.000	21.633	0.007	0.007	0.000	0.000	0.000	0.000
182	C	206	SER	0	-0.024	-0.035	24.785	0.000	0.000	0.000	0.000	0.000	0.000
183	C	207	ALA	0	0.017	0.014	21.763	-0.001	-0.001	0.000	0.000	0.000	0.000
184	C	208	GLY	0	0.003	0.003	23.706	0.005	0.005	0.000	0.000	0.000	0.000
185	C	209	LEU	0	-0.037	-0.030	25.213	0.001	0.001	0.000	0.000	0.000	0.000
186	C	210	ASP	-1	-0.869	-0.930	25.685	0.054	0.054	0.000	0.000	0.000	0.000
187	C	211	LYS	1	0.893	0.958	23.432	-0.122	-0.122	0.000	0.000	0.000	0.000
188	C	212	SER	0	-0.043	-0.005	26.677	-0.001	-0.001	0.000	0.000	0.000	0.000
189	C	213	ALA	0	0.014	0.000	29.902	-0.002	-0.002	0.000	0.000	0.000	0.000
190	C	214	THR	0	-0.010	-0.027	28.030	0.001	0.001	0.000	0.000	0.000	0.000
191	C	215	ASP	-1	-0.862	-0.937	27.372	0.107	0.107	0.000	0.000	0.000	0.000
192	C	216	ALA	0	-0.030	-0.013	30.342	-0.001	-0.001	0.000	0.000	0.000	0.000
193	C	217	ALA	0	0.004	0.002	33.644	-0.003	-0.003	0.000	0.000	0.000	0.000
194	C	218	ASN	0	0.022	0.013	30.159	-0.007	-0.007	0.000	0.000	0.000	0.000
195	C	219	ALA	0	-0.005	-0.001	33.384	-0.001	-0.001	0.000	0.000	0.000	0.000
196	C	220	ALA	0	-0.022	-0.013	34.880	-0.002	-0.002	0.000	0.000	0.000	0.000
197	C	221	GLN	0	0.021	0.015	36.794	-0.002	-0.002	0.000	0.000	0.000	0.000
198	C	222	ASN	0	-0.075	-0.053	35.188	0.003	0.003	0.000	0.000	0.000	0.000
199	C	223	ARG	1	0.895	0.940	37.449	-0.066	-0.066	0.000	0.000	0.000	0.000
200	C	224	ALA	0	0.006	0.028	39.821	-0.001	-0.001	0.000	0.000	0.000	0.000
201	C	225	SER	0	-0.007	-0.003	42.776	-0.001	-0.001	0.000	0.000	0.000	0.000
202	C	226	THR	0	-0.036	-0.023	45.604	-0.002	-0.002	0.000	0.000	0.000	0.000
203	C	227	THR	0	0.024	0.004	47.023	0.001	0.001	0.000	0.000	0.000	0.000
204	C	228	MET	0	0.015	-0.015	44.748	0.000	0.000	0.000	0.000	0.000	0.000
205	C	229	ASP	-1	-0.956	-0.947	45.608	0.025	0.025	0.000	0.000	0.000	0.000
206	C	230	VAL	0	-0.036	-0.005	45.841	-0.001	-0.001	0.000	0.000	0.000	0.000
207	C	231	GLN	0	0.015	0.002	48.108	0.000	0.000	0.000	0.000	0.000	0.000
208	C	232	SER	0	0.022	0.017	50.106	0.000	0.000	0.000	0.000	0.000	0.000
209	C	233	ALA	0	-0.031	-0.025	50.083	0.000	0.000	0.000	0.000	0.000	0.000
210	C	234	ALA	0	-0.007	-0.008	52.182	-0.001	-0.001	0.000	0.000	0.000	0.000
211	C	235	ASP	-1	-0.761	-0.895	48.716	0.003	0.003	0.000	0.000	0.000	0.000
212	C	236	ASP	-1	-0.903	-0.949	49.855	0.003	0.003	0.000	0.000	0.000	0.000
213	C	237	THR	0	-0.134	-0.074	50.921	-0.002	-0.002	0.000	0.000	0.000	0.000
214	C	238	GLY	0	-0.069	-0.025	53.271	-0.001	-0.001	0.000	0.000	0.000	0.000
215	C	239	LEU	0	-0.075	-0.027	50.460	0.000	0.000	0.000	0.000	0.000	0.000
216	C	240	PRO	0	0.024	0.037	52.441	0.001	0.001	0.000	0.000	0.000	0.000
217	C	241	MET	0	-0.033	-0.015	46.837	0.001	0.001	0.000	0.000	0.000	0.000
218	C	242	LEU	0	0.007	0.004	46.824	0.001	0.001	0.000	0.000	0.000	0.000
219	C	243	VAL	0	-0.002	-0.002	45.473	0.001	0.001	0.000	0.000	0.000	0.000
220	C	244	VAL	0	0.007	0.002	42.134	0.001	0.001	0.000	0.000	0.000	0.000
221	C	245	ARG	1	0.880	0.939	42.795	-0.025	-0.025	0.000	0.000	0.000	0.000
222	C	246	GLY	0	0.018	0.000	39.080	0.002	0.002	0.000	0.000	0.000	0.000
223	C	247	PRO	0	0.047	0.032	35.198	-0.002	-0.002	0.000	0.000	0.000	0.000
224	C	248	PHE	0	0.064	0.034	32.669	0.003	0.003	0.000	0.000	0.000	0.000
225	C	249	ASN	0	-0.032	-0.032	30.163	0.000	0.000	0.000	0.000	0.000	0.000
226	C	250	VAL	0	0.032	0.016	31.969	0.003	0.003	0.000	0.000	0.000	0.000
227	C	251	VAL	0	0.027	0.021	33.638	0.003	0.003	0.000	0.000	0.000	0.000
228	C	252	TRP	0	-0.008	0.006	30.130	0.000	0.000	0.000	0.000	0.000	0.000
229	C	253	GLN	0	-0.075	-0.055	27.723	-0.003	-0.003	0.000	0.000	0.000	0.000
230	C	254	ARG	1	0.860	0.919	31.716	-0.058	-0.058	0.000	0.000	0.000	0.000
231	C	255	LEU	0	0.023	0.023	34.978	-0.001	-0.001	0.000	0.000	0.000	0.000
232	C	256	PRO	0	0.052	0.019	32.415	-0.002	-0.002	0.000	0.000	0.000	0.000
233	C	257	ALA	0	-0.009	0.002	34.706	-0.001	-0.001	0.000	0.000	0.000	0.000
234	C	258	ALA	0	-0.039	-0.019	36.398	-0.001	-0.001	0.000	0.000	0.000	0.000
235	C	259	LEU	0	-0.001	-0.007	37.858	-0.003	-0.003	0.000	0.000	0.000	0.000
236	C	260	GLU	-1	-0.963	-0.985	38.443	0.032	0.032	0.000	0.000	0.000	0.000
237	C	261	LYS	1	0.930	0.967	39.251	-0.043	-0.043	0.000	0.000	0.000	0.000
238	C	262	VAL	0	-0.010	0.008	42.631	-0.002	-0.002	0.000	0.000	0.000	0.000
239	C	263	GLY	0	0.058	0.050	43.509	-0.002	-0.002	0.000	0.000	0.000	0.000
240	C	264	MET	0	-0.076	-0.039	41.712	-0.003	-0.003	0.000	0.000	0.000	0.000
241	C	265	LYS	1	0.957	0.981	35.443	-0.016	-0.016	0.000	0.000	0.000	0.000
242	C	266	VAL	0	0.034	0.000	34.111	-0.003	-0.003	0.000	0.000	0.000	0.000
243	C	267	THR	0	-0.070	-0.034	34.860	0.002	0.002	0.000	0.000	0.000	0.000
244	C	268	ASP	-1	-0.881	-0.934	32.934	-0.001	-0.001	0.000	0.000	0.000	0.000
245	C	269	SER	0	0.015	-0.003	29.765	0.005	0.005	0.000	0.000	0.000	0.000
246	C	270	THR	0	0.029	0.016	30.169	-0.001	-0.001	0.000	0.000	0.000	0.000
247	C	271	ARG	1	0.979	0.991	27.695	-0.042	-0.042	0.000	0.000	0.000	0.000
248	C	272	SER	0	-0.026	-0.026	29.052	0.001	0.001	0.000	0.000	0.000	0.000
249	C	273	GLN	0	0.006	0.004	30.947	-0.002	-0.002	0.000	0.000	0.000	0.000
250	C	274	GLY	0	0.018	0.017	33.718	0.000	0.000	0.000	0.000	0.000	0.000
251	C	275	ASN	0	0.012	0.014	35.097	0.002	0.002	0.000	0.000	0.000	0.000
252	C	276	MET	0	-0.033	-0.008	33.612	0.002	0.002	0.000	0.000	0.000	0.000
253	C	277	ALA	0	0.008	0.016	36.694	-0.002	-0.002	0.000	0.000	0.000	0.000
254	C	278	VAL	0	-0.014	-0.013	37.915	0.003	0.003	0.000	0.000	0.000	0.000
255	C	279	THR	0	-0.009	-0.012	40.444	-0.002	-0.002	0.000	0.000	0.000	0.000
256	C	280	TYR	0	-0.026	-0.013	42.449	0.002	0.002	0.000	0.000	0.000	0.000
257	C	281	LYS	1	0.923	0.946	45.157	-0.010	-0.010	0.000	0.000	0.000	0.000
258	C	282	PRO	0	-0.002	0.008	47.513	0.001	0.001	0.000	0.000	0.000	0.000
259	C	283	LEU	0	0.007	0.029	46.173	-0.001	-0.001	0.000	0.000	0.000	0.000
260	C	284	SER	0	-0.007	-0.002	50.100	-0.001	-0.001	0.000	0.000	0.000	0.000
261	C	285	ASP	-1	-0.908	-0.972	53.376	0.015	0.015	0.000	0.000	0.000	0.000
262	C	286	SER	0	-0.115	-0.060	53.109	0.001	0.001	0.000	0.000	0.000	0.000
263	C	287	ASP	-1	-0.855	-0.941	49.352	0.024	0.024	0.000	0.000	0.000	0.000
264	C	288	TRP	0	-0.035	-0.005	50.000	0.001	0.001	0.000	0.000	0.000	0.000
265	C	289	GLN	0	-0.029	-0.038	52.366	0.001	0.001	0.000	0.000	0.000	0.000
266	C	290	GLU	-1	-0.902	-0.942	49.918	0.027	0.027	0.000	0.000	0.000	0.000
267	C	291	LEU	0	-0.069	-0.022	46.472	0.001	0.001	0.000	0.000	0.000	0.000
268	C	292	GLY	0	-0.006	-0.003	49.938	0.001	0.001	0.000	0.000	0.000	0.000
269	C	293	ALA	0	-0.055	-0.020	52.346	-0.001	-0.001	0.000	0.000	0.000	0.000
270	C	294	SER	0	-0.006	-0.011	54.159	0.000	0.000	0.000	0.000	0.000	0.000
271	C	295	ASP	-1	-0.798	-0.896	54.077	0.013	0.013	0.000	0.000	0.000	0.000
272	C	296	PRO	0	-0.040	-0.011	51.343	-0.001	-0.001	0.000	0.000	0.000	0.000
273	C	297	GLY	0	-0.006	0.004	54.634	-0.001	-0.001	0.000	0.000	0.000	0.000
274	C	298	LEU	0	-0.049	-0.042	50.731	-0.001	-0.001	0.000	0.000	0.000	0.000
275	C	299	ALA	0	0.008	0.007	52.476	0.001	0.001	0.000	0.000	0.000	0.000
276	C	300	SER	0	-0.009	-0.005	48.967	0.000	0.000	0.000	0.000	0.000	0.000
277	C	301	GLY	0	-0.024	-0.016	47.105	-0.002	-0.002	0.000	0.000	0.000	0.000
278	C	302	ASP	-1	-0.877	-0.934	42.233	0.002	0.002	0.000	0.000	0.000	0.000
279	C	303	TYR	0	-0.044	-0.004	44.124	-0.002	-0.002	0.000	0.000	0.000	0.000
280	C	304	LYS	1	0.885	0.958	40.530	0.001	0.001	0.000	0.000	0.000	0.000
281	C	305	LEU	0	-0.009	-0.007	38.906	0.001	0.001	0.000	0.000	0.000	0.000
282	C	306	GLN	0	-0.043	-0.025	38.643	-0.003	-0.003	0.000	0.000	0.000	0.000
283	C	307	VAL	0	0.012	-0.005	37.212	0.001	0.001	0.000	0.000	0.000	0.000
284	C	308	GLY	0	-0.026	-0.009	38.914	-0.003	-0.003	0.000	0.000	0.000	0.000
285	C	309	ASP	-1	-0.900	-0.970	37.022	0.023	0.023	0.000	0.000	0.000	0.000
286	C	310	LEU	0	-0.038	0.001	39.108	-0.002	-0.002	0.000	0.000	0.000	0.000
287	C	311	ASP	-1	-0.830	-0.908	39.412	0.021	0.021	0.000	0.000	0.000	0.000
288	C	312	ASN	0	-0.083	-0.052	39.150	0.004	0.004	0.000	0.000	0.000	0.000
289	C	313	ARG	1	0.856	0.931	41.251	-0.018	-0.018	0.000	0.000	0.000	0.000
290	C	314	SER	0	0.053	0.007	39.209	0.000	0.000	0.000	0.000	0.000	0.000
291	C	315	SER	0	-0.048	-0.015	41.414	-0.001	-0.001	0.000	0.000	0.000	0.000
292	C	316	LEU	0	0.057	0.002	39.871	0.001	0.001	0.000	0.000	0.000	0.000
293	C	317	GLN	0	0.016	0.023	43.314	-0.001	-0.001	0.000	0.000	0.000	0.000
294	C	318	PHE	0	0.042	0.008	43.074	0.000	0.000	0.000	0.000	0.000	0.000
295	C	319	ILE	0	-0.063	-0.028	44.303	-0.001	-0.001	0.000	0.000	0.000	0.000
296	C	320	ASP	-1	-0.844	-0.936	46.902	0.000	0.000	0.000	0.000	0.000	0.000
297	C	321	PRO	0	-0.002	0.021	46.869	-0.001	-0.001	0.000	0.000	0.000	0.000
298	C	322	LYS	1	0.819	0.917	47.615	0.007	0.007	0.000	0.000	0.000	0.000
299	C	323	GLY	0	0.019	-0.016	48.282	-0.002	-0.002	0.000	0.000	0.000	0.000
300	C	324	HIS	0	-0.002	-0.014	49.196	-0.001	-0.001	0.000	0.000	0.000	0.000
301	C	325	THR	0	0.024	0.025	48.846	0.001	0.001	0.000	0.000	0.000	0.000
302	C	326	LEU	0	0.001	0.006	50.428	0.000	0.000	0.000	0.000	0.000	0.000
303	C	327	THR	0	0.029	0.019	52.985	0.000	0.000	0.000	0.000	0.000	0.000
304	C	328	GLN	0	-0.009	-0.056	54.775	0.000	0.000	0.000	0.000	0.000	0.000
305	C	329	SER	0	-0.014	0.006	56.493	0.001	0.001	0.000	0.000	0.000	0.000
306	C	330	GLN	0	0.087	0.022	53.729	0.000	0.000	0.000	0.000	0.000	0.000
307	C	331	ASN	0	-0.040	-0.003	50.842	0.001	0.001	0.000	0.000	0.000	0.000
308	C	332	ASP	-1	-0.814	-0.906	52.324	0.012	0.012	0.000	0.000	0.000	0.000
309	C	333	ALA	0	-0.041	-0.012	54.632	0.001	0.001	0.000	0.000	0.000	0.000
310	C	334	LEU	0	-0.004	-0.006	48.675	0.001	0.001	0.000	0.000	0.000	0.000
311	C	335	VAL	0	0.009	0.007	49.766	0.002	0.002	0.000	0.000	0.000	0.000
312	C	336	ALA	0	0.003	0.001	50.308	0.002	0.002	0.000	0.000	0.000	0.000
313	C	337	VAL	0	0.062	0.030	48.075	0.002	0.002	0.000	0.000	0.000	0.000
314	C	338	PHE	0	0.015	0.002	43.162	0.002	0.002	0.000	0.000	0.000	0.000
315	C	339	GLN	0	-0.035	-0.023	45.934	0.003	0.003	0.000	0.000	0.000	0.000
316	C	340	ALA	0	0.021	0.029	48.112	0.002	0.002	0.000	0.000	0.000	0.000
317	C	341	ALA	0	-0.015	-0.002	43.431	0.002	0.002	0.000	0.000	0.000	0.000
318	C	342	PHE	0	-0.122	-0.059	39.457	0.004	0.004	0.000	0.000	0.000	0.000
319	C	343	SER	0	0.025	0.023	43.865	0.000	0.000	0.000	0.000	0.000	0.000
320	C	344	LYS	1	0.912	0.961	41.186	-0.049	-0.049	0.000	0.000	0.000	0.000

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