FMO DATABASE

FMODB ID: N9Q2Q

Calculation Name: 4V2D-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4V2D

Chain ID: A

ChEMBL ID:

UniProt ID: Q8BLU0

Base Structure: X-ray

Registration Date: 2023-09-19

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	322
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4731879.398991
FMO2-HF: Nuclear repulsion	4602186.192251
FMO2-HF: Total energy	-129693.20674
FMO2-MP2: Total energy	-130068.690223

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:36:CYS)

Summations of interaction energy for fragment #1(A:36: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.
-22.835	-8.567	12.397	-11.526	-15.14	0.014

Interaction energy analysis for fragmet #1(A:36:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.047 / q_NPA : -0.046

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	38	SER	0	0.008	0.008	3.762	-2.590	-1.455	-0.008	-0.595	-0.532	0.001
4	A	39	VAL	0	0.029	0.015	6.609	-0.451	-0.451	0.000	0.000	0.000	0.000
5	A	40	CYS	0	-0.054	-0.035	3.308	-3.442	0.275	0.446	-1.370	-2.792	-0.001
8	A	44	ARG	1	0.919	0.936	3.858	0.847	2.652	-0.021	-0.880	-0.904	0.003
9	A	45	ASN	0	0.004	0.008	4.531	0.491	0.682	-0.002	-0.008	-0.180	0.000
10	A	46	PHE	0	0.015	0.020	4.064	0.098	0.357	-0.002	-0.053	-0.204	0.000
11	A	47	VAL	0	0.034	0.009	2.551	-5.502	-1.464	1.938	-2.762	-3.214	-0.015
12	A	48	TYR	0	0.008	0.013	1.942	-11.324	-11.498	7.671	-3.888	-3.609	0.041
13	A	50	ASN	0	0.010	0.016	5.419	-0.526	-0.520	-0.002	-0.001	-0.004	0.000
14	A	51	GLU	-1	-0.933	-0.963	7.940	0.423	0.423	0.000	0.000	0.000	0.000
15	A	52	ARG	1	0.832	0.923	4.231	-0.351	-0.129	0.000	0.018	-0.241	0.000
16	A	53	SER	0	-0.033	-0.009	9.815	-0.247	-0.247	0.000	0.000	0.000	0.000
17	A	54	LEU	0	-0.038	-0.009	7.963	-0.165	-0.165	0.000	0.000	0.000	0.000
18	A	55	THR	0	0.043	0.010	12.522	0.139	0.139	0.000	0.000	0.000	0.000
19	A	56	SER	0	-0.015	-0.001	13.762	0.061	0.061	0.000	0.000	0.000	0.000
20	A	57	VAL	0	0.005	0.003	9.956	0.044	0.044	0.000	0.000	0.000	0.000
21	A	58	PRO	0	-0.047	-0.035	6.174	-0.229	-0.229	0.000	0.000	0.000	0.000
22	A	59	LEU	0	0.050	0.018	7.829	0.399	0.399	0.000	0.000	0.000	0.000
23	A	60	GLY	0	0.004	0.022	3.975	0.090	0.304	0.002	-0.070	-0.147	0.000
24	A	61	ILE	0	-0.011	-0.019	2.607	-0.243	1.409	1.103	-1.356	-1.399	-0.014
25	A	62	PRO	0	-0.011	-0.012	2.814	-2.000	-0.791	1.274	-0.554	-1.929	-0.001
26	A	63	GLU	-1	-0.891	-0.951	5.351	1.307	1.301	-0.002	-0.007	0.015	0.000
27	A	64	GLY	0	-0.038	-0.012	8.510	-0.378	-0.378	0.000	0.000	0.000	0.000
28	A	65	VAL	0	-0.031	-0.017	5.153	0.043	0.043	0.000	0.000	0.000	0.000
29	A	66	THR	0	-0.002	0.004	7.643	-0.383	-0.383	0.000	0.000	0.000	0.000
30	A	67	VAL	0	-0.016	-0.015	8.618	-0.183	-0.183	0.000	0.000	0.000	0.000
31	A	68	LEU	0	0.024	0.001	7.035	0.807	0.807	0.000	0.000	0.000	0.000
32	A	69	TYR	0	-0.017	-0.004	6.263	-1.266	-1.266	0.000	0.000	0.000	0.000
33	A	70	LEU	0	0.008	-0.011	6.920	1.203	1.203	0.000	0.000	0.000	0.000
34	A	71	HIS	0	-0.037	-0.003	9.547	-0.069	-0.069	0.000	0.000	0.000	0.000
35	A	72	ASN	0	0.030	-0.002	11.224	0.246	0.246	0.000	0.000	0.000	0.000
36	A	73	ASN	0	-0.047	-0.022	9.361	-0.469	-0.469	0.000	0.000	0.000	0.000
37	A	74	GLN	0	-0.004	-0.003	13.704	-0.051	-0.051	0.000	0.000	0.000	0.000
38	A	75	ILE	0	-0.023	0.010	11.425	-0.063	-0.063	0.000	0.000	0.000	0.000
39	A	76	ASN	0	0.049	0.020	16.032	0.047	0.047	0.000	0.000	0.000	0.000
40	A	77	ASN	0	0.047	0.001	18.652	0.071	0.071	0.000	0.000	0.000	0.000
41	A	78	ALA	0	-0.018	0.007	20.298	0.045	0.045	0.000	0.000	0.000	0.000
42	A	79	GLY	0	0.019	0.015	16.432	-0.059	-0.059	0.000	0.000	0.000	0.000
43	A	80	PHE	0	0.025	-0.004	14.311	0.175	0.175	0.000	0.000	0.000	0.000
44	A	81	PRO	0	0.017	0.016	11.072	-0.102	-0.102	0.000	0.000	0.000	0.000
45	A	82	ALA	0	0.033	0.001	14.201	0.129	0.129	0.000	0.000	0.000	0.000
46	A	83	GLU	-1	-0.942	-0.978	9.831	1.231	1.231	0.000	0.000	0.000	0.000
47	A	84	LEU	0	-0.013	-0.002	9.652	0.270	0.270	0.000	0.000	0.000	0.000
48	A	85	HIS	0	-0.044	-0.022	11.959	0.052	0.052	0.000	0.000	0.000	0.000
49	A	86	ASN	0	-0.008	-0.010	13.521	-0.128	-0.128	0.000	0.000	0.000	0.000
50	A	87	VAL	0	-0.010	0.015	9.334	-0.077	-0.077	0.000	0.000	0.000	0.000
51	A	88	GLN	0	-0.040	-0.036	12.561	-0.188	-0.188	0.000	0.000	0.000	0.000
52	A	89	SER	0	-0.020	-0.015	11.361	-0.235	-0.235	0.000	0.000	0.000	0.000
53	A	90	VAL	0	-0.017	0.012	9.741	-0.052	-0.052	0.000	0.000	0.000	0.000
54	A	91	HIS	0	0.032	0.011	12.295	-0.196	-0.196	0.000	0.000	0.000	0.000
55	A	92	THR	0	-0.020	-0.002	13.171	-0.218	-0.218	0.000	0.000	0.000	0.000
56	A	93	VAL	0	0.035	0.015	11.972	0.399	0.399	0.000	0.000	0.000	0.000
57	A	94	TYR	0	-0.007	-0.003	11.453	-0.356	-0.356	0.000	0.000	0.000	0.000
58	A	95	LEU	0	-0.004	-0.013	11.962	0.325	0.325	0.000	0.000	0.000	0.000
59	A	96	TYR	0	0.038	0.020	13.919	-0.139	-0.139	0.000	0.000	0.000	0.000
60	A	97	GLY	0	0.031	0.027	15.541	0.075	0.075	0.000	0.000	0.000	0.000
61	A	98	ASN	0	-0.052	-0.040	14.332	0.000	0.000	0.000	0.000	0.000	0.000
62	A	99	GLN	0	-0.001	-0.014	17.810	-0.067	-0.067	0.000	0.000	0.000	0.000
63	A	100	LEU	0	-0.025	0.003	17.321	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	101	ASP	-1	-0.833	-0.927	21.287	0.315	0.315	0.000	0.000	0.000	0.000
65	A	102	GLU	-1	-0.967	-0.986	23.945	0.365	0.365	0.000	0.000	0.000	0.000
66	A	103	PHE	0	0.006	-0.010	22.528	0.057	0.057	0.000	0.000	0.000	0.000
67	A	104	PRO	0	-0.001	-0.002	18.499	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	105	MET	0	0.043	0.026	19.983	0.007	0.007	0.000	0.000	0.000	0.000
69	A	106	ASN	0	-0.088	-0.064	16.391	0.056	0.056	0.000	0.000	0.000	0.000
70	A	107	LEU	0	0.062	0.040	15.220	0.171	0.171	0.000	0.000	0.000	0.000
71	A	108	PRO	0	-0.014	0.001	12.473	-0.107	-0.107	0.000	0.000	0.000	0.000
72	A	109	LYS	1	0.995	1.006	15.178	-0.887	-0.887	0.000	0.000	0.000	0.000
73	A	110	ASN	0	-0.106	-0.057	17.448	-0.197	-0.197	0.000	0.000	0.000	0.000
74	A	111	VAL	0	0.018	0.020	14.861	0.046	0.046	0.000	0.000	0.000	0.000
75	A	112	ARG	1	0.930	0.988	17.560	-1.011	-1.011	0.000	0.000	0.000	0.000
76	A	113	VAL	0	0.034	0.020	17.414	-0.086	-0.086	0.000	0.000	0.000	0.000
77	A	114	LEU	0	0.010	0.001	16.490	0.189	0.189	0.000	0.000	0.000	0.000
78	A	115	HIS	0	-0.029	-0.021	16.114	-0.179	-0.179	0.000	0.000	0.000	0.000
79	A	116	LEU	0	-0.025	-0.015	16.855	0.139	0.139	0.000	0.000	0.000	0.000
80	A	117	GLN	0	0.084	0.052	18.808	-0.036	-0.036	0.000	0.000	0.000	0.000
81	A	118	GLU	-1	-0.918	-0.982	19.761	0.683	0.683	0.000	0.000	0.000	0.000
82	A	119	ASN	0	-0.076	-0.018	18.871	-0.062	-0.062	0.000	0.000	0.000	0.000
83	A	120	ASN	0	0.020	0.009	21.843	-0.048	-0.048	0.000	0.000	0.000	0.000
84	A	121	ILE	0	-0.032	-0.007	21.408	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	122	GLN	0	-0.031	-0.025	25.504	-0.041	-0.041	0.000	0.000	0.000	0.000
86	A	123	THR	0	-0.020	-0.014	28.397	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	124	ILE	0	-0.023	-0.022	26.558	0.047	0.047	0.000	0.000	0.000	0.000
88	A	125	SER	0	0.079	0.033	26.367	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	126	ARG	1	0.892	0.948	28.066	-0.308	-0.308	0.000	0.000	0.000	0.000
90	A	127	ALA	0	0.000	-0.003	26.840	0.016	0.016	0.000	0.000	0.000	0.000
91	A	128	ALA	0	0.043	0.015	23.191	0.031	0.031	0.000	0.000	0.000	0.000
92	A	129	LEU	0	-0.034	-0.023	23.348	0.067	0.067	0.000	0.000	0.000	0.000
93	A	130	ALA	0	0.023	0.032	25.734	0.011	0.011	0.000	0.000	0.000	0.000
94	A	131	GLN	0	-0.012	0.005	20.024	0.017	0.017	0.000	0.000	0.000	0.000
95	A	132	LEU	0	-0.017	-0.006	18.639	0.051	0.051	0.000	0.000	0.000	0.000
96	A	133	LEU	0	0.028	0.012	22.315	-0.040	-0.040	0.000	0.000	0.000	0.000
97	A	134	LYS	1	0.890	0.934	21.508	-0.813	-0.813	0.000	0.000	0.000	0.000
98	A	135	LEU	0	0.015	0.022	20.924	0.033	0.033	0.000	0.000	0.000	0.000
99	A	136	GLU	-1	-0.938	-0.976	22.404	0.636	0.636	0.000	0.000	0.000	0.000
100	A	137	GLU	-1	-0.879	-0.936	21.508	0.689	0.689	0.000	0.000	0.000	0.000
101	A	138	LEU	0	0.010	0.007	21.674	0.086	0.086	0.000	0.000	0.000	0.000
102	A	139	HIS	1	0.811	0.896	20.570	-0.822	-0.822	0.000	0.000	0.000	0.000
103	A	140	LEU	0	-0.008	-0.010	21.849	0.060	0.060	0.000	0.000	0.000	0.000
104	A	141	ASP	-1	-0.847	-0.939	24.128	0.518	0.518	0.000	0.000	0.000	0.000
105	A	142	ASP	-1	-0.929	-0.967	24.225	0.442	0.442	0.000	0.000	0.000	0.000
106	A	143	ASN	0	0.004	0.030	23.322	0.010	0.010	0.000	0.000	0.000	0.000
107	A	144	SER	0	-0.011	-0.017	26.762	-0.034	-0.034	0.000	0.000	0.000	0.000
108	A	145	ILE	0	-0.021	0.005	26.346	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	146	SER	0	0.040	0.011	30.545	-0.020	-0.020	0.000	0.000	0.000	0.000
110	A	147	THR	0	-0.006	-0.022	33.955	0.015	0.015	0.000	0.000	0.000	0.000
111	A	148	VAL	0	-0.005	0.000	36.573	0.004	0.004	0.000	0.000	0.000	0.000
112	A	149	GLY	0	0.033	0.034	32.702	0.001	0.001	0.000	0.000	0.000	0.000
113	A	150	VAL	0	-0.035	-0.006	31.253	0.027	0.027	0.000	0.000	0.000	0.000
114	A	151	GLU	-1	-0.885	-0.940	32.173	0.331	0.331	0.000	0.000	0.000	0.000
115	A	152	ASP	-1	-0.897	-0.959	34.290	0.273	0.273	0.000	0.000	0.000	0.000
116	A	153	GLY	0	-0.092	-0.048	35.531	0.000	0.000	0.000	0.000	0.000	0.000
117	A	154	ALA	0	-0.002	0.007	30.381	0.013	0.013	0.000	0.000	0.000	0.000
118	A	155	PHE	0	0.062	0.006	27.613	0.027	0.027	0.000	0.000	0.000	0.000
119	A	156	ARG	1	0.897	0.960	30.638	-0.295	-0.295	0.000	0.000	0.000	0.000
120	A	157	GLU	-1	-0.888	-0.942	29.324	0.414	0.414	0.000	0.000	0.000	0.000
121	A	158	ALA	0	0.016	0.026	26.767	0.022	0.022	0.000	0.000	0.000	0.000
122	A	159	ILE	0	-0.034	-0.040	28.198	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	160	SER	0	-0.031	-0.005	25.812	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	161	LEU	0	-0.024	-0.002	25.831	0.012	0.012	0.000	0.000	0.000	0.000
125	A	162	LYS	1	0.931	0.981	27.118	-0.567	-0.567	0.000	0.000	0.000	0.000
126	A	163	LEU	0	-0.025	-0.013	25.861	-0.040	-0.040	0.000	0.000	0.000	0.000
127	A	164	LEU	0	0.021	0.015	26.387	0.049	0.049	0.000	0.000	0.000	0.000
128	A	165	PHE	0	-0.055	-0.030	25.305	-0.044	-0.044	0.000	0.000	0.000	0.000
129	A	166	LEU	0	0.001	0.002	26.752	0.027	0.027	0.000	0.000	0.000	0.000
130	A	167	SER	0	0.017	0.015	28.160	-0.036	-0.036	0.000	0.000	0.000	0.000
131	A	168	LYS	1	0.894	0.943	28.402	-0.317	-0.317	0.000	0.000	0.000	0.000
132	A	169	ASN	0	0.027	0.039	28.301	0.022	0.022	0.000	0.000	0.000	0.000
133	A	170	HIS	0	-0.044	-0.027	31.395	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	171	LEU	0	-0.020	0.002	32.087	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	172	SER	0	0.029	-0.006	35.678	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	173	SER	0	-0.037	-0.036	38.565	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	174	VAL	0	0.016	0.022	37.218	0.014	0.014	0.000	0.000	0.000	0.000
138	A	175	PRO	0	0.022	0.007	34.098	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	176	VAL	0	0.026	0.007	37.352	0.003	0.003	0.000	0.000	0.000	0.000
140	A	177	GLY	0	-0.006	-0.011	36.885	0.001	0.001	0.000	0.000	0.000	0.000
141	A	178	LEU	0	0.003	0.001	33.634	0.026	0.026	0.000	0.000	0.000	0.000
142	A	179	PRO	0	-0.004	-0.004	31.040	-0.017	-0.017	0.000	0.000	0.000	0.000
143	A	180	VAL	0	-0.008	-0.014	33.755	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	181	ASP	-1	-0.921	-0.954	31.803	0.387	0.387	0.000	0.000	0.000	0.000
145	A	182	LEU	0	-0.029	0.001	30.506	0.017	0.017	0.000	0.000	0.000	0.000
146	A	183	GLN	0	-0.039	-0.043	31.285	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	184	GLU	-1	-0.873	-0.942	30.310	0.390	0.390	0.000	0.000	0.000	0.000
148	A	185	LEU	0	0.037	0.025	31.091	0.025	0.025	0.000	0.000	0.000	0.000
149	A	186	ARG	1	0.822	0.914	28.909	-0.437	-0.437	0.000	0.000	0.000	0.000
150	A	187	VAL	0	0.015	0.003	31.031	0.022	0.022	0.000	0.000	0.000	0.000
151	A	188	ASP	-1	-0.833	-0.919	31.912	0.329	0.329	0.000	0.000	0.000	0.000
152	A	189	GLU	-1	-0.861	-0.933	32.950	0.260	0.260	0.000	0.000	0.000	0.000
153	A	190	ASN	0	-0.016	-0.001	32.605	0.008	0.008	0.000	0.000	0.000	0.000
154	A	191	ARG	1	0.891	0.936	35.227	-0.246	-0.246	0.000	0.000	0.000	0.000
155	A	192	ILE	0	-0.006	0.018	36.442	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	193	ALA	0	0.022	0.002	40.386	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	194	VAL	0	-0.039	-0.025	43.541	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	195	ILE	0	0.007	-0.007	41.749	0.013	0.013	0.000	0.000	0.000	0.000
159	A	196	SER	0	0.037	0.023	43.742	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	197	ASP	-1	-0.862	-0.934	44.866	0.194	0.194	0.000	0.000	0.000	0.000
161	A	198	MET	0	0.010	0.003	44.688	0.006	0.006	0.000	0.000	0.000	0.000
162	A	199	ALA	0	-0.057	-0.025	40.663	0.011	0.011	0.000	0.000	0.000	0.000
163	A	200	PHE	0	0.018	0.009	38.307	0.018	0.018	0.000	0.000	0.000	0.000
164	A	201	GLN	0	0.050	0.032	41.615	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	202	ASN	0	-0.040	-0.040	40.296	0.005	0.005	0.000	0.000	0.000	0.000
166	A	203	LEU	0	0.036	0.039	35.967	0.007	0.007	0.000	0.000	0.000	0.000
167	A	204	THR	0	-0.036	-0.020	39.543	-0.014	-0.014	0.000	0.000	0.000	0.000
168	A	205	SER	0	-0.026	-0.031	35.543	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	206	LEU	0	-0.004	0.021	34.684	0.009	0.009	0.000	0.000	0.000	0.000
170	A	207	GLU	-1	-0.933	-0.976	35.131	0.307	0.307	0.000	0.000	0.000	0.000
171	A	208	ARG	1	0.896	0.951	31.831	-0.354	-0.354	0.000	0.000	0.000	0.000
172	A	209	LEU	0	0.030	0.024	35.340	0.016	0.016	0.000	0.000	0.000	0.000
173	A	210	ILE	0	-0.050	-0.022	33.477	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	211	VAL	0	0.022	0.011	35.620	0.013	0.013	0.000	0.000	0.000	0.000
175	A	212	ASP	-1	-0.857	-0.932	36.561	0.242	0.242	0.000	0.000	0.000	0.000
176	A	213	GLY	0	0.043	0.033	37.083	0.013	0.013	0.000	0.000	0.000	0.000
177	A	214	ASN	0	-0.029	-0.014	37.650	0.013	0.013	0.000	0.000	0.000	0.000
178	A	215	LEU	0	-0.013	-0.006	40.548	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	216	LEU	0	-0.026	0.005	42.751	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	217	THR	0	0.024	0.001	44.926	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	218	ASN	0	-0.025	-0.038	48.498	0.003	0.003	0.000	0.000	0.000	0.000
182	A	219	LYS	1	0.974	0.984	50.949	-0.119	-0.119	0.000	0.000	0.000	0.000
183	A	220	GLY	0	0.020	0.030	48.128	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	221	ILE	0	-0.051	-0.023	45.675	0.007	0.007	0.000	0.000	0.000	0.000
185	A	222	ALA	0	0.022	0.015	47.845	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	223	GLU	-1	-0.948	-0.984	49.798	0.142	0.142	0.000	0.000	0.000	0.000
187	A	224	GLY	0	0.040	0.022	50.930	0.002	0.002	0.000	0.000	0.000	0.000
188	A	225	THR	0	-0.025	-0.024	45.482	0.008	0.008	0.000	0.000	0.000	0.000
189	A	226	PHE	0	0.044	0.002	42.621	0.009	0.009	0.000	0.000	0.000	0.000
190	A	227	SER	0	0.008	-0.002	45.833	0.006	0.006	0.000	0.000	0.000	0.000
191	A	228	HIS	0	-0.001	0.000	45.720	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	229	LEU	0	0.014	0.033	40.550	0.009	0.009	0.000	0.000	0.000	0.000
193	A	230	THR	0	0.000	-0.013	43.450	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	231	LYS	1	0.896	0.947	39.690	-0.254	-0.254	0.000	0.000	0.000	0.000
195	A	232	LEU	0	0.028	0.044	39.030	0.008	0.008	0.000	0.000	0.000	0.000
196	A	233	LYS	1	0.879	0.939	37.646	-0.284	-0.284	0.000	0.000	0.000	0.000
197	A	234	GLU	-1	-0.957	-0.990	37.292	0.257	0.257	0.000	0.000	0.000	0.000
198	A	235	PHE	0	0.044	0.028	39.604	0.008	0.008	0.000	0.000	0.000	0.000
199	A	236	SER	0	-0.045	-0.035	38.450	-0.017	-0.017	0.000	0.000	0.000	0.000
200	A	237	ILE	0	-0.022	-0.003	39.973	0.008	0.008	0.000	0.000	0.000	0.000
201	A	238	VAL	0	0.011	0.017	39.607	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	239	ARG	1	0.880	0.924	36.912	-0.210	-0.210	0.000	0.000	0.000	0.000
203	A	240	ASN	0	0.037	0.056	41.827	0.006	0.006	0.000	0.000	0.000	0.000
204	A	241	SER	0	-0.015	-0.018	44.611	-0.012	-0.012	0.000	0.000	0.000	0.000
205	A	242	LEU	0	-0.014	-0.006	46.156	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	243	SER	0	-0.008	-0.021	49.777	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	244	HIS	0	0.006	0.013	52.639	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	245	PRO	0	0.016	0.002	50.304	0.005	0.005	0.000	0.000	0.000	0.000
209	A	246	PRO	0	-0.007	-0.013	46.792	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	247	PRO	0	-0.001	0.007	49.990	0.000	0.000	0.000	0.000	0.000	0.000
211	A	248	ASP	-1	-0.921	-0.956	51.276	0.153	0.153	0.000	0.000	0.000	0.000
212	A	249	LEU	0	-0.010	0.003	46.309	0.009	0.009	0.000	0.000	0.000	0.000
213	A	250	PRO	0	0.008	0.020	45.830	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	251	GLY	0	0.006	0.002	47.291	0.005	0.005	0.000	0.000	0.000	0.000
215	A	252	THR	0	-0.083	-0.061	45.930	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	253	HIS	0	-0.061	-0.057	42.783	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	254	LEU	0	0.046	0.054	42.985	0.006	0.006	0.000	0.000	0.000	0.000
218	A	255	ILE	0	-0.021	-0.008	41.590	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	256	ARG	1	0.888	0.945	38.777	-0.241	-0.241	0.000	0.000	0.000	0.000
220	A	257	LEU	0	0.043	0.026	43.008	0.007	0.007	0.000	0.000	0.000	0.000
221	A	258	TYR	0	0.015	-0.012	40.101	-0.014	-0.014	0.000	0.000	0.000	0.000
222	A	259	LEU	0	0.023	-0.006	44.097	0.004	0.004	0.000	0.000	0.000	0.000
223	A	260	GLN	0	-0.035	-0.013	42.652	0.001	0.001	0.000	0.000	0.000	0.000
224	A	261	ASP	-1	-0.899	-0.963	44.153	0.161	0.161	0.000	0.000	0.000	0.000
225	A	262	ASN	0	-0.008	0.004	45.408	0.004	0.004	0.000	0.000	0.000	0.000
226	A	263	GLN	0	-0.024	-0.024	48.202	-0.013	-0.013	0.000	0.000	0.000	0.000
227	A	264	ILE	0	-0.045	-0.015	49.547	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	265	ASN	0	0.000	-0.005	53.275	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	266	HIS	0	-0.039	-0.017	56.914	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	267	ILE	0	0.043	0.002	53.932	0.005	0.005	0.000	0.000	0.000	0.000
231	A	268	PRO	0	0.008	0.004	56.030	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	269	LEU	0	0.020	-0.005	58.192	0.003	0.003	0.000	0.000	0.000	0.000
233	A	270	THR	0	0.015	-0.002	58.653	0.000	0.000	0.000	0.000	0.000	0.000
234	A	271	ALA	0	-0.009	0.018	54.066	0.004	0.004	0.000	0.000	0.000	0.000
235	A	272	PHE	0	0.025	-0.009	50.853	0.005	0.005	0.000	0.000	0.000	0.000
236	A	273	ALA	0	0.012	0.018	54.327	0.001	0.001	0.000	0.000	0.000	0.000
237	A	274	ASN	0	-0.035	-0.027	54.222	0.001	0.001	0.000	0.000	0.000	0.000
238	A	275	LEU	0	0.071	0.043	48.891	0.007	0.007	0.000	0.000	0.000	0.000
239	A	276	ARG	1	0.954	0.963	51.401	-0.132	-0.132	0.000	0.000	0.000	0.000
240	A	277	LYS	1	0.904	0.955	47.264	-0.186	-0.186	0.000	0.000	0.000	0.000
241	A	278	LEU	0	0.017	0.038	46.444	0.005	0.005	0.000	0.000	0.000	0.000
242	A	279	GLU	-1	-0.906	-0.949	45.186	0.177	0.177	0.000	0.000	0.000	0.000
243	A	280	ARG	1	0.872	0.932	40.912	-0.191	-0.191	0.000	0.000	0.000	0.000
244	A	281	LEU	0	0.031	0.022	46.158	0.005	0.005	0.000	0.000	0.000	0.000
245	A	282	ASP	-1	-0.842	-0.931	45.655	0.151	0.151	0.000	0.000	0.000	0.000
246	A	283	ILE	0	0.007	0.000	47.699	0.003	0.003	0.000	0.000	0.000	0.000
247	A	284	SER	0	-0.092	-0.062	47.273	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	285	ASN	0	-0.025	-0.023	47.221	0.000	0.000	0.000	0.000	0.000	0.000
249	A	286	ASN	0	0.047	0.059	49.578	0.005	0.005	0.000	0.000	0.000	0.000
250	A	287	GLN	0	-0.006	-0.019	51.955	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	288	LEU	0	-0.027	0.009	54.080	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	289	ARG	1	0.959	0.984	57.276	-0.087	-0.087	0.000	0.000	0.000	0.000
253	A	290	MET	0	-0.009	-0.012	60.809	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	291	LEU	0	0.020	0.015	56.847	0.004	0.004	0.000	0.000	0.000	0.000
255	A	292	THR	0	0.010	0.015	60.886	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	293	GLN	0	0.007	-0.004	62.366	0.001	0.001	0.000	0.000	0.000	0.000
257	A	294	GLY	0	0.059	0.032	63.055	0.000	0.000	0.000	0.000	0.000	0.000
258	A	295	VAL	0	-0.031	-0.009	57.439	0.002	0.002	0.000	0.000	0.000	0.000
259	A	296	PHE	0	0.002	-0.033	54.480	0.004	0.004	0.000	0.000	0.000	0.000
260	A	297	ASP	-1	-0.953	-0.964	57.743	0.103	0.103	0.000	0.000	0.000	0.000
261	A	298	HIS	0	0.052	0.020	57.115	0.002	0.002	0.000	0.000	0.000	0.000
262	A	299	LEU	0	-0.069	-0.014	51.838	0.004	0.004	0.000	0.000	0.000	0.000
263	A	300	SER	0	-0.001	-0.001	55.010	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	301	ASN	0	-0.057	-0.029	49.691	0.001	0.001	0.000	0.000	0.000	0.000
265	A	302	LEU	0	0.034	0.034	50.161	0.005	0.005	0.000	0.000	0.000	0.000
266	A	303	LYS	1	0.929	0.950	46.126	-0.166	-0.166	0.000	0.000	0.000	0.000
267	A	304	GLN	0	-0.042	-0.024	45.099	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	305	LEU	0	0.045	0.031	49.344	0.004	0.004	0.000	0.000	0.000	0.000
269	A	306	THR	0	-0.017	-0.007	47.486	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	307	ALA	0	0.051	0.023	50.285	0.004	0.004	0.000	0.000	0.000	0.000
271	A	308	ARG	1	0.959	0.974	47.834	-0.126	-0.126	0.000	0.000	0.000	0.000
272	A	309	ASN	0	-0.004	0.003	49.899	0.008	0.008	0.000	0.000	0.000	0.000
273	A	310	ASN	0	0.082	0.048	52.158	0.003	0.003	0.000	0.000	0.000	0.000
274	A	311	PRO	0	-0.050	-0.015	55.257	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	312	TRP	0	0.002	0.004	55.603	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	313	PHE	0	-0.037	-0.023	60.764	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	314	CYS	0	-0.045	-0.005	59.618	0.004	0.004	0.000	0.000	0.000	0.000
278	A	315	ASP	-1	-0.776	-0.899	66.439	0.071	0.071	0.000	0.000	0.000	0.000
279	A	316	CYS	0	-0.052	-0.028	69.177	0.001	0.001	0.000	0.000	0.000	0.000
280	A	317	SER	0	0.002	0.015	66.874	0.001	0.001	0.000	0.000	0.000	0.000
281	A	318	ILE	0	-0.017	-0.006	63.333	0.003	0.003	0.000	0.000	0.000	0.000
282	A	319	LYS	1	0.976	0.988	65.991	-0.067	-0.067	0.000	0.000	0.000	0.000
283	A	320	TRP	0	-0.003	-0.020	60.486	0.000	0.000	0.000	0.000	0.000	0.000
284	A	321	VAL	0	0.021	0.025	60.915	0.001	0.001	0.000	0.000	0.000	0.000
285	A	322	THR	0	-0.026	-0.017	63.181	0.001	0.001	0.000	0.000	0.000	0.000
286	A	323	GLU	-1	-0.918	-0.972	65.534	0.072	0.072	0.000	0.000	0.000	0.000
287	A	324	TRP	0	-0.004	0.000	56.380	0.000	0.000	0.000	0.000	0.000	0.000
288	A	325	LEU	0	-0.044	-0.046	58.495	0.002	0.002	0.000	0.000	0.000	0.000
289	A	326	LYS	1	0.887	0.958	61.914	-0.070	-0.070	0.000	0.000	0.000	0.000
290	A	327	TYR	0	-0.012	0.008	64.617	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	328	ILE	0	-0.051	0.000	58.005	0.002	0.002	0.000	0.000	0.000	0.000
292	A	329	PRO	0	0.021	0.002	57.629	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	330	SER	0	0.004	-0.012	56.589	0.003	0.003	0.000	0.000	0.000	0.000
294	A	331	SER	0	-0.017	-0.008	53.068	0.001	0.001	0.000	0.000	0.000	0.000
295	A	332	LEU	0	-0.009	0.019	52.009	0.006	0.006	0.000	0.000	0.000	0.000
296	A	333	ASN	0	-0.067	-0.031	49.233	-0.009	-0.009	0.000	0.000	0.000	0.000
297	A	334	VAL	0	0.046	0.030	51.437	0.004	0.004	0.000	0.000	0.000	0.000
298	A	335	ARG	1	0.861	0.909	51.064	-0.110	-0.110	0.000	0.000	0.000	0.000
299	A	336	GLY	0	0.031	0.001	52.943	0.004	0.004	0.000	0.000	0.000	0.000
300	A	337	PHE	0	0.049	0.043	54.292	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	338	MET	0	-0.025	-0.011	56.412	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	340	GLN	0	-0.001	0.000	57.901	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	341	GLY	0	0.016	0.021	61.945	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	342	PRO	0	0.067	0.041	65.490	0.002	0.002	0.000	0.000	0.000	0.000
305	A	343	GLU	-1	-0.869	-0.969	67.006	0.061	0.061	0.000	0.000	0.000	0.000
306	A	344	GLN	0	-0.058	-0.018	68.932	0.001	0.001	0.000	0.000	0.000	0.000
307	A	345	VAL	0	0.022	0.001	67.074	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	346	ARG	1	0.872	0.943	60.295	-0.067	-0.067	0.000	0.000	0.000	0.000
309	A	347	GLY	0	0.000	0.005	61.845	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	348	MET	0	-0.001	0.012	61.940	0.001	0.001	0.000	0.000	0.000	0.000
311	A	349	ALA	0	-0.005	-0.005	60.830	0.003	0.003	0.000	0.000	0.000	0.000
312	A	350	VAL	0	0.062	0.002	61.509	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	351	ARG	1	0.924	0.965	57.234	-0.093	-0.093	0.000	0.000	0.000	0.000
314	A	352	ALA	0	-0.041	-0.020	63.403	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	353	LEU	0	0.015	0.022	65.867	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	354	ASN	0	0.003	-0.021	68.234	0.001	0.001	0.000	0.000	0.000	0.000
317	A	355	MET	0	0.018	0.013	68.691	0.000	0.000	0.000	0.000	0.000	0.000
318	A	356	ASN	0	0.011	-0.002	73.658	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	357	LEU	0	0.052	0.021	76.371	0.000	0.000	0.000	0.000	0.000	0.000
320	A	358	LEU	0	-0.042	-0.017	77.546	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	359	SER	0	-0.035	-0.015	74.482	0.001	0.001	0.000	0.000	0.000	0.000
322	A	361	PRO	0	0.025	0.016	75.659	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:36:CYS)