FMO DATABASE

FMODB ID: JLG29

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4738070.821605
FMO2-HF: Nuclear repulsion	4608375.765049
FMO2-HF: Total energy	-129695.056556
FMO2-MP2: Total energy	-130070.654352

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.
-27.93	-12.472	12.661	-12.448	-15.671	0.019

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 : -0.018 / q_NPA : -0.018

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	0.009	3.825	-2.747	-0.649	-0.013	-1.176	-0.909	0.006
4	A	39	VAL	0	0.028	0.013	6.642	-0.277	-0.277	0.000	0.000	0.000	0.000
5	A	40	CYS	0	-0.049	-0.033	3.308	-3.451	0.299	0.467	-1.383	-2.834	0.000
8	A	44	ARG	1	0.924	0.937	3.858	0.273	2.053	-0.021	-0.856	-0.904	0.002
9	A	45	ASN	0	0.015	0.016	4.620	0.504	0.659	-0.002	-0.009	-0.144	0.000
10	A	46	PHE	0	0.002	0.009	4.138	-0.160	0.093	-0.002	-0.054	-0.197	0.000
11	A	47	VAL	0	0.038	0.013	2.549	-5.132	-1.197	1.872	-2.705	-3.102	-0.015
12	A	48	TYR	0	0.015	0.019	1.944	-11.379	-11.679	7.616	-3.804	-3.512	0.042
13	A	50	ASN	0	-0.026	-0.001	5.419	-0.476	-0.474	-0.002	-0.001	0.002	0.000
14	A	51	GLU	-1	-0.871	-0.928	7.940	0.732	0.732	0.000	0.000	0.000	0.000
15	A	52	ARG	1	0.809	0.908	4.198	-1.214	-0.981	0.000	0.011	-0.244	0.000
16	A	53	SER	0	-0.036	-0.014	9.815	-0.267	-0.267	0.000	0.000	0.000	0.000
17	A	54	LEU	0	-0.045	-0.009	7.927	-0.191	-0.191	0.000	0.000	0.000	0.000
18	A	55	THR	0	0.057	0.017	12.522	0.146	0.146	0.000	0.000	0.000	0.000
19	A	56	SER	0	-0.016	-0.009	14.026	0.047	0.047	0.000	0.000	0.000	0.000
20	A	57	VAL	0	0.002	0.006	9.805	0.021	0.021	0.000	0.000	0.000	0.000
21	A	58	PRO	0	-0.043	-0.032	6.198	-0.300	-0.300	0.000	0.000	0.000	0.000
22	A	59	LEU	0	0.062	0.028	7.539	0.350	0.350	0.000	0.000	0.000	0.000
23	A	60	GLY	0	-0.024	0.001	3.363	0.243	0.481	0.010	-0.078	-0.170	0.000
24	A	61	ILE	0	-0.005	-0.013	2.586	-2.122	-0.124	1.256	-1.688	-1.566	-0.017
25	A	62	PRO	0	-0.018	-0.016	2.846	-2.354	-1.038	1.480	-0.705	-2.091	0.001
26	A	63	GLU	-1	-0.877	-0.938	5.487	1.172	1.172	0.000	0.000	0.000	0.000
27	A	64	GLY	0	-0.028	0.013	8.724	-0.515	-0.515	0.000	0.000	0.000	0.000
28	A	65	VAL	0	-0.032	-0.016	5.054	0.277	0.277	0.000	0.000	0.000	0.000
29	A	66	THR	0	0.008	0.007	7.623	-0.534	-0.534	0.000	0.000	0.000	0.000
30	A	67	VAL	0	-0.019	-0.018	8.595	-0.278	-0.278	0.000	0.000	0.000	0.000
31	A	68	LEU	0	0.012	-0.002	7.017	0.955	0.955	0.000	0.000	0.000	0.000
32	A	69	TYR	0	0.001	-0.001	6.414	-1.297	-1.297	0.000	0.000	0.000	0.000
33	A	70	LEU	0	0.006	-0.012	6.920	1.183	1.183	0.000	0.000	0.000	0.000
34	A	71	HIS	0	-0.020	-0.007	9.547	-0.065	-0.065	0.000	0.000	0.000	0.000
35	A	72	ASN	0	0.028	0.006	11.224	0.247	0.247	0.000	0.000	0.000	0.000
36	A	73	ASN	0	-0.055	-0.026	9.302	-0.472	-0.472	0.000	0.000	0.000	0.000
37	A	74	GLN	0	0.009	0.004	13.704	-0.031	-0.031	0.000	0.000	0.000	0.000
38	A	75	ILE	0	-0.015	0.007	11.495	-0.087	-0.087	0.000	0.000	0.000	0.000
39	A	76	ASN	0	0.040	0.020	16.032	0.051	0.051	0.000	0.000	0.000	0.000
40	A	77	ASN	0	0.011	-0.022	18.657	0.039	0.039	0.000	0.000	0.000	0.000
41	A	78	ALA	0	-0.016	0.008	20.294	0.036	0.036	0.000	0.000	0.000	0.000
42	A	79	GLY	0	0.000	0.002	16.431	-0.089	-0.089	0.000	0.000	0.000	0.000
43	A	80	PHE	0	0.019	-0.003	14.311	0.121	0.121	0.000	0.000	0.000	0.000
44	A	81	PRO	0	0.018	0.018	11.043	-0.037	-0.037	0.000	0.000	0.000	0.000
45	A	82	ALA	0	0.022	0.000	14.182	0.150	0.150	0.000	0.000	0.000	0.000
46	A	83	GLU	-1	-0.898	-0.963	9.538	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	84	LEU	0	-0.019	-0.007	9.971	0.270	0.270	0.000	0.000	0.000	0.000
48	A	85	HIS	0	-0.046	-0.021	11.938	0.163	0.163	0.000	0.000	0.000	0.000
49	A	86	ASN	0	0.000	-0.010	12.925	0.014	0.014	0.000	0.000	0.000	0.000
50	A	87	VAL	0	-0.017	0.011	9.259	0.023	0.023	0.000	0.000	0.000	0.000
51	A	88	GLN	0	-0.003	-0.012	12.492	-0.160	-0.160	0.000	0.000	0.000	0.000
52	A	89	SER	0	-0.012	-0.026	11.192	-0.243	-0.243	0.000	0.000	0.000	0.000
53	A	90	VAL	0	-0.010	0.011	9.564	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	91	HIS	0	0.011	0.004	12.229	-0.315	-0.315	0.000	0.000	0.000	0.000
55	A	92	THR	0	-0.008	0.005	13.126	-0.231	-0.231	0.000	0.000	0.000	0.000
56	A	93	VAL	0	0.029	0.014	12.095	0.425	0.425	0.000	0.000	0.000	0.000
57	A	94	TYR	0	-0.011	-0.003	11.462	-0.357	-0.357	0.000	0.000	0.000	0.000
58	A	95	LEU	0	-0.024	-0.022	11.962	0.307	0.307	0.000	0.000	0.000	0.000
59	A	96	TYR	0	0.023	0.018	13.332	-0.175	-0.175	0.000	0.000	0.000	0.000
60	A	97	GLY	0	0.042	0.032	15.541	0.071	0.071	0.000	0.000	0.000	0.000
61	A	98	ASN	0	-0.058	-0.039	14.045	-0.055	-0.055	0.000	0.000	0.000	0.000
62	A	99	GLN	0	-0.013	-0.028	17.810	-0.069	-0.069	0.000	0.000	0.000	0.000
63	A	100	LEU	0	-0.040	-0.001	17.594	-0.036	-0.036	0.000	0.000	0.000	0.000
64	A	101	ASP	-1	-0.763	-0.887	21.287	0.196	0.196	0.000	0.000	0.000	0.000
65	A	102	GLU	-1	-0.922	-0.955	23.968	0.224	0.224	0.000	0.000	0.000	0.000
66	A	103	PHE	0	0.002	-0.011	22.167	0.052	0.052	0.000	0.000	0.000	0.000
67	A	104	PRO	0	-0.006	-0.004	18.466	-0.029	-0.029	0.000	0.000	0.000	0.000
68	A	105	MET	0	0.036	0.030	19.991	0.027	0.027	0.000	0.000	0.000	0.000
69	A	106	ASN	0	-0.069	-0.049	16.426	0.044	0.044	0.000	0.000	0.000	0.000
70	A	107	LEU	0	0.059	0.039	15.220	0.116	0.116	0.000	0.000	0.000	0.000
71	A	108	PRO	0	-0.010	0.001	12.402	-0.086	-0.086	0.000	0.000	0.000	0.000
72	A	109	LYS	1	0.959	0.977	15.164	-0.769	-0.769	0.000	0.000	0.000	0.000
73	A	110	ASN	0	-0.098	-0.049	17.290	-0.204	-0.204	0.000	0.000	0.000	0.000
74	A	111	VAL	0	0.016	0.021	14.972	0.087	0.087	0.000	0.000	0.000	0.000
75	A	112	ARG	1	0.934	0.989	17.475	-1.145	-1.145	0.000	0.000	0.000	0.000
76	A	113	VAL	0	0.018	0.012	17.316	-0.098	-0.098	0.000	0.000	0.000	0.000
77	A	114	LEU	0	0.009	0.002	16.708	0.191	0.191	0.000	0.000	0.000	0.000
78	A	115	HIS	0	-0.005	-0.006	16.121	-0.160	-0.160	0.000	0.000	0.000	0.000
79	A	116	LEU	0	0.016	0.004	16.855	0.123	0.123	0.000	0.000	0.000	0.000
80	A	117	GLN	0	0.050	0.035	18.602	-0.071	-0.071	0.000	0.000	0.000	0.000
81	A	118	GLU	-1	-0.893	-0.981	19.639	0.715	0.715	0.000	0.000	0.000	0.000
82	A	119	ASN	0	-0.104	-0.039	19.391	-0.051	-0.051	0.000	0.000	0.000	0.000
83	A	120	ASN	0	0.009	0.006	21.843	-0.028	-0.028	0.000	0.000	0.000	0.000
84	A	121	ILE	0	-0.016	0.001	21.484	-0.028	-0.028	0.000	0.000	0.000	0.000
85	A	122	GLN	0	-0.066	-0.044	25.504	-0.025	-0.025	0.000	0.000	0.000	0.000
86	A	123	THR	0	-0.012	-0.014	28.392	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	124	ILE	0	-0.045	-0.034	26.649	0.038	0.038	0.000	0.000	0.000	0.000
88	A	125	SER	0	0.054	0.025	26.276	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	126	ARG	1	0.800	0.875	28.059	-0.242	-0.242	0.000	0.000	0.000	0.000
90	A	127	ALA	0	-0.011	-0.008	26.852	0.019	0.019	0.000	0.000	0.000	0.000
91	A	128	ALA	0	0.048	0.010	23.209	0.024	0.024	0.000	0.000	0.000	0.000
92	A	129	LEU	0	-0.047	-0.024	23.338	0.064	0.064	0.000	0.000	0.000	0.000
93	A	130	ALA	0	0.024	0.027	25.725	0.018	0.018	0.000	0.000	0.000	0.000
94	A	131	GLN	0	-0.016	0.002	20.289	0.021	0.021	0.000	0.000	0.000	0.000
95	A	132	LEU	0	-0.019	-0.007	18.670	0.054	0.054	0.000	0.000	0.000	0.000
96	A	133	LEU	0	0.031	0.016	22.304	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	134	LYS	1	0.842	0.903	21.294	-0.832	-0.832	0.000	0.000	0.000	0.000
98	A	135	LEU	0	0.016	0.022	21.068	0.046	0.046	0.000	0.000	0.000	0.000
99	A	136	GLU	-1	-0.888	-0.938	22.330	0.677	0.677	0.000	0.000	0.000	0.000
100	A	137	GLU	-1	-0.880	-0.935	21.598	0.712	0.712	0.000	0.000	0.000	0.000
101	A	138	LEU	0	0.018	0.010	21.669	0.080	0.080	0.000	0.000	0.000	0.000
102	A	139	HIS	1	0.776	0.885	20.912	-0.778	-0.778	0.000	0.000	0.000	0.000
103	A	140	LEU	0	0.025	0.005	21.849	0.051	0.051	0.000	0.000	0.000	0.000
104	A	141	ASP	-1	-0.801	-0.907	24.117	0.503	0.503	0.000	0.000	0.000	0.000
105	A	142	ASP	-1	-0.839	-0.922	24.225	0.411	0.411	0.000	0.000	0.000	0.000
106	A	143	ASN	0	-0.010	0.027	22.909	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	144	SER	0	-0.002	-0.009	26.762	-0.025	-0.025	0.000	0.000	0.000	0.000
108	A	145	ILE	0	0.002	0.014	26.494	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	146	SER	0	0.022	0.004	30.545	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	147	THR	0	-0.008	-0.027	33.955	0.015	0.015	0.000	0.000	0.000	0.000
111	A	148	VAL	0	-0.016	-0.007	36.573	0.003	0.003	0.000	0.000	0.000	0.000
112	A	149	GLY	0	0.030	0.031	32.701	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	150	VAL	0	-0.030	-0.004	31.368	0.020	0.020	0.000	0.000	0.000	0.000
114	A	151	GLU	-1	-0.848	-0.912	31.779	0.246	0.246	0.000	0.000	0.000	0.000
115	A	152	ASP	-1	-0.928	-0.977	34.285	0.232	0.232	0.000	0.000	0.000	0.000
116	A	153	GLY	0	-0.033	-0.016	35.523	0.000	0.000	0.000	0.000	0.000	0.000
117	A	154	ALA	0	0.001	0.007	30.416	0.011	0.011	0.000	0.000	0.000	0.000
118	A	155	PHE	0	0.055	0.000	27.521	0.025	0.025	0.000	0.000	0.000	0.000
119	A	156	ARG	1	0.901	0.962	30.760	-0.252	-0.252	0.000	0.000	0.000	0.000
120	A	157	GLU	-1	-0.821	-0.888	29.410	0.332	0.332	0.000	0.000	0.000	0.000
121	A	158	ALA	0	0.012	0.022	26.797	0.022	0.022	0.000	0.000	0.000	0.000
122	A	159	ILE	0	-0.024	-0.034	28.271	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	160	SER	0	-0.042	-0.008	25.715	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	161	LEU	0	-0.042	-0.011	25.833	0.020	0.020	0.000	0.000	0.000	0.000
125	A	162	LYS	1	0.891	0.946	26.716	-0.606	-0.606	0.000	0.000	0.000	0.000
126	A	163	LEU	0	-0.033	-0.019	25.655	-0.041	-0.041	0.000	0.000	0.000	0.000
127	A	164	LEU	0	0.030	0.019	26.383	0.044	0.044	0.000	0.000	0.000	0.000
128	A	165	PHE	0	-0.075	-0.038	24.840	-0.045	-0.045	0.000	0.000	0.000	0.000
129	A	166	LEU	0	0.010	0.005	26.752	0.022	0.022	0.000	0.000	0.000	0.000
130	A	167	SER	0	-0.006	-0.020	28.162	-0.037	-0.037	0.000	0.000	0.000	0.000
131	A	168	LYS	1	0.772	0.869	27.006	-0.339	-0.339	0.000	0.000	0.000	0.000
132	A	169	ASN	0	0.016	0.017	27.674	0.003	0.003	0.000	0.000	0.000	0.000
133	A	170	HIS	0	-0.042	-0.024	31.395	-0.023	-0.023	0.000	0.000	0.000	0.000
134	A	171	LEU	0	-0.006	0.012	32.196	-0.017	-0.017	0.000	0.000	0.000	0.000
135	A	172	SER	0	0.032	0.001	35.678	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	173	SER	0	-0.004	-0.022	38.585	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	174	VAL	0	-0.005	0.008	37.210	0.012	0.012	0.000	0.000	0.000	0.000
138	A	175	PRO	0	-0.007	-0.005	34.086	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	176	VAL	0	0.044	0.019	37.352	0.006	0.006	0.000	0.000	0.000	0.000
140	A	177	GLY	0	0.009	-0.005	36.971	0.003	0.003	0.000	0.000	0.000	0.000
141	A	178	LEU	0	-0.008	-0.001	33.546	0.023	0.023	0.000	0.000	0.000	0.000
142	A	179	PRO	0	0.009	0.000	31.058	-0.016	-0.016	0.000	0.000	0.000	0.000
143	A	180	VAL	0	-0.014	-0.016	33.798	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	181	ASP	-1	-0.919	-0.955	31.741	0.382	0.382	0.000	0.000	0.000	0.000
145	A	182	LEU	0	-0.027	0.008	30.536	0.022	0.022	0.000	0.000	0.000	0.000
146	A	183	GLN	0	-0.046	-0.050	31.007	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	184	GLU	-1	-0.770	-0.869	30.355	0.393	0.393	0.000	0.000	0.000	0.000
148	A	185	LEU	0	0.032	0.023	31.087	0.022	0.022	0.000	0.000	0.000	0.000
149	A	186	ARG	1	0.808	0.893	28.783	-0.446	-0.446	0.000	0.000	0.000	0.000
150	A	187	VAL	0	0.031	0.016	31.031	0.018	0.018	0.000	0.000	0.000	0.000
151	A	188	ASP	-1	-0.827	-0.890	31.897	0.322	0.322	0.000	0.000	0.000	0.000
152	A	189	GLU	-1	-0.779	-0.867	32.811	0.247	0.247	0.000	0.000	0.000	0.000
153	A	190	ASN	0	-0.036	-0.012	32.341	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	191	ARG	1	0.849	0.915	34.569	-0.222	-0.222	0.000	0.000	0.000	0.000
155	A	192	ILE	0	0.001	0.019	36.630	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	193	ALA	0	0.013	-0.003	40.386	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	194	VAL	0	-0.024	-0.021	43.543	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	195	ILE	0	-0.005	-0.010	41.943	0.012	0.012	0.000	0.000	0.000	0.000
159	A	196	SER	0	0.022	0.024	43.746	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	197	ASP	-1	-0.843	-0.944	44.866	0.175	0.175	0.000	0.000	0.000	0.000
161	A	198	MET	0	0.018	0.005	44.647	0.007	0.007	0.000	0.000	0.000	0.000
162	A	199	ALA	0	-0.057	-0.022	40.666	0.009	0.009	0.000	0.000	0.000	0.000
163	A	200	PHE	0	0.017	0.004	38.333	0.017	0.017	0.000	0.000	0.000	0.000
164	A	201	GLN	0	0.031	0.019	41.615	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	202	ASN	0	-0.025	-0.027	40.276	0.003	0.003	0.000	0.000	0.000	0.000
166	A	203	LEU	0	0.035	0.040	36.140	0.009	0.009	0.000	0.000	0.000	0.000
167	A	204	THR	0	-0.025	-0.017	39.537	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	205	SER	0	-0.021	-0.033	35.502	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	206	LEU	0	-0.011	0.015	34.919	0.013	0.013	0.000	0.000	0.000	0.000
170	A	207	GLU	-1	-0.860	-0.913	34.604	0.332	0.332	0.000	0.000	0.000	0.000
171	A	208	ARG	1	0.757	0.855	31.727	-0.373	-0.373	0.000	0.000	0.000	0.000
172	A	209	LEU	0	0.048	0.031	35.337	0.014	0.014	0.000	0.000	0.000	0.000
173	A	210	ILE	0	-0.040	-0.019	33.978	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	211	VAL	0	0.028	0.016	35.620	0.010	0.010	0.000	0.000	0.000	0.000
175	A	212	ASP	-1	-0.846	-0.913	37.169	0.234	0.234	0.000	0.000	0.000	0.000
176	A	213	GLY	0	0.050	0.045	37.083	0.012	0.012	0.000	0.000	0.000	0.000
177	A	214	ASN	0	-0.027	-0.016	37.272	0.005	0.005	0.000	0.000	0.000	0.000
178	A	215	LEU	0	0.000	0.000	40.548	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	216	LEU	0	-0.028	0.004	42.524	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	217	THR	0	0.036	0.006	44.926	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	218	ASN	0	-0.022	-0.035	48.498	0.002	0.002	0.000	0.000	0.000	0.000
182	A	219	LYS	1	0.976	0.986	50.949	-0.103	-0.103	0.000	0.000	0.000	0.000
183	A	220	GLY	0	0.011	0.023	48.127	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	221	ILE	0	-0.062	-0.026	45.687	0.006	0.006	0.000	0.000	0.000	0.000
185	A	222	ALA	0	0.026	0.018	47.841	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	223	GLU	-1	-0.952	-0.983	49.798	0.131	0.131	0.000	0.000	0.000	0.000
187	A	224	GLY	0	0.042	0.020	50.930	0.002	0.002	0.000	0.000	0.000	0.000
188	A	225	THR	0	-0.022	-0.010	45.407	0.008	0.008	0.000	0.000	0.000	0.000
189	A	226	PHE	0	0.051	0.006	42.567	0.009	0.009	0.000	0.000	0.000	0.000
190	A	227	SER	0	-0.002	0.000	45.829	0.008	0.008	0.000	0.000	0.000	0.000
191	A	228	HIS	0	-0.011	-0.012	45.681	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	229	LEU	0	0.010	0.028	41.143	0.009	0.009	0.000	0.000	0.000	0.000
193	A	230	THR	0	-0.008	-0.011	43.446	0.000	0.000	0.000	0.000	0.000	0.000
194	A	231	LYS	1	0.879	0.928	39.640	-0.261	-0.261	0.000	0.000	0.000	0.000
195	A	232	LEU	0	0.034	0.045	39.163	0.011	0.011	0.000	0.000	0.000	0.000
196	A	233	LYS	1	0.815	0.890	37.067	-0.318	-0.318	0.000	0.000	0.000	0.000
197	A	234	GLU	-1	-0.839	-0.908	36.711	0.272	0.272	0.000	0.000	0.000	0.000
198	A	235	PHE	0	0.055	0.029	39.602	0.007	0.007	0.000	0.000	0.000	0.000
199	A	236	SER	0	-0.053	-0.044	38.433	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	237	ILE	0	-0.001	0.008	39.973	0.006	0.006	0.000	0.000	0.000	0.000
201	A	238	VAL	0	-0.005	0.014	39.645	-0.013	-0.013	0.000	0.000	0.000	0.000
202	A	239	ARG	1	0.806	0.853	36.255	-0.212	-0.212	0.000	0.000	0.000	0.000
203	A	240	ASN	0	0.024	0.046	41.768	0.003	0.003	0.000	0.000	0.000	0.000
204	A	241	SER	0	0.003	-0.006	44.611	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	242	LEU	0	-0.026	-0.008	46.080	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	243	SER	0	0.001	-0.014	49.777	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	244	HIS	0	0.013	0.009	52.632	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	245	PRO	0	0.013	0.004	50.309	0.004	0.004	0.000	0.000	0.000	0.000
209	A	246	PRO	0	0.005	-0.008	46.784	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	247	PRO	0	-0.009	0.005	49.990	0.001	0.001	0.000	0.000	0.000	0.000
211	A	248	ASP	-1	-0.927	-0.956	51.276	0.146	0.146	0.000	0.000	0.000	0.000
212	A	249	LEU	0	-0.008	0.005	46.422	0.008	0.008	0.000	0.000	0.000	0.000
213	A	250	PRO	0	0.007	0.019	45.834	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	251	GLY	0	0.033	0.006	47.288	0.006	0.006	0.000	0.000	0.000	0.000
215	A	252	THR	0	-0.081	-0.053	45.928	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	253	HIS	0	-0.026	-0.030	42.743	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	254	LEU	0	0.048	0.059	43.144	0.008	0.008	0.000	0.000	0.000	0.000
218	A	255	ILE	0	-0.029	-0.012	41.499	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	256	ARG	1	0.865	0.918	37.601	-0.268	-0.268	0.000	0.000	0.000	0.000
220	A	257	LEU	0	0.037	0.026	43.007	0.006	0.006	0.000	0.000	0.000	0.000
221	A	258	TYR	0	-0.007	-0.019	39.688	-0.013	-0.013	0.000	0.000	0.000	0.000
222	A	259	LEU	0	0.019	0.000	44.097	0.002	0.002	0.000	0.000	0.000	0.000
223	A	260	GLN	0	-0.024	-0.012	42.651	0.000	0.000	0.000	0.000	0.000	0.000
224	A	261	ASP	-1	-0.853	-0.925	44.135	0.159	0.159	0.000	0.000	0.000	0.000
225	A	262	ASN	0	-0.005	0.006	45.292	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	263	GLN	0	-0.020	-0.023	48.202	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	264	ILE	0	-0.023	-0.001	49.771	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	265	ASN	0	-0.061	-0.038	53.275	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	266	HIS	0	-0.040	-0.017	56.920	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	267	ILE	0	0.048	0.004	53.914	0.005	0.005	0.000	0.000	0.000	0.000
231	A	268	PRO	0	-0.002	0.000	56.057	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	269	LEU	0	0.015	-0.002	58.192	0.003	0.003	0.000	0.000	0.000	0.000
233	A	270	THR	0	0.024	0.004	58.495	0.001	0.001	0.000	0.000	0.000	0.000
234	A	271	ALA	0	-0.019	0.010	54.093	0.004	0.004	0.000	0.000	0.000	0.000
235	A	272	PHE	0	0.023	-0.009	51.147	0.005	0.005	0.000	0.000	0.000	0.000
236	A	273	ALA	0	0.019	0.023	54.325	0.002	0.002	0.000	0.000	0.000	0.000
237	A	274	ASN	0	-0.020	-0.020	54.265	0.000	0.000	0.000	0.000	0.000	0.000
238	A	275	LEU	0	0.056	0.036	49.147	0.008	0.008	0.000	0.000	0.000	0.000
239	A	276	ARG	1	0.956	0.965	51.399	-0.138	-0.138	0.000	0.000	0.000	0.000
240	A	277	LYS	1	0.874	0.935	47.304	-0.199	-0.199	0.000	0.000	0.000	0.000
241	A	278	LEU	0	0.013	0.027	46.527	0.007	0.007	0.000	0.000	0.000	0.000
242	A	279	GLU	-1	-0.826	-0.893	45.445	0.189	0.189	0.000	0.000	0.000	0.000
243	A	280	ARG	1	0.859	0.915	40.792	-0.208	-0.208	0.000	0.000	0.000	0.000
244	A	281	LEU	0	0.032	0.020	46.158	0.005	0.005	0.000	0.000	0.000	0.000
245	A	282	ASP	-1	-0.802	-0.887	45.746	0.157	0.157	0.000	0.000	0.000	0.000
246	A	283	ILE	0	0.061	0.023	47.699	0.002	0.002	0.000	0.000	0.000	0.000
247	A	284	SER	0	-0.102	-0.061	47.339	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	285	ASN	0	-0.049	-0.044	45.960	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	286	ASN	0	0.026	0.022	49.365	0.002	0.002	0.000	0.000	0.000	0.000
250	A	287	GLN	0	0.027	0.000	51.955	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	288	LEU	0	-0.019	0.012	54.035	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	289	ARG	1	0.918	0.962	57.276	-0.086	-0.086	0.000	0.000	0.000	0.000
253	A	290	MET	0	-0.003	-0.009	60.817	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	291	LEU	0	0.016	0.012	56.870	0.004	0.004	0.000	0.000	0.000	0.000
255	A	292	THR	0	0.022	0.017	60.827	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	293	GLN	0	0.007	-0.006	62.366	0.002	0.002	0.000	0.000	0.000	0.000
257	A	294	GLY	0	0.061	0.037	63.053	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	295	VAL	0	-0.029	-0.013	57.294	0.002	0.002	0.000	0.000	0.000	0.000
259	A	296	PHE	0	-0.026	-0.034	54.610	0.005	0.005	0.000	0.000	0.000	0.000
260	A	297	ASP	-1	-0.922	-0.955	57.743	0.108	0.108	0.000	0.000	0.000	0.000
261	A	298	HIS	0	0.037	0.016	56.954	0.004	0.004	0.000	0.000	0.000	0.000
262	A	299	LEU	0	-0.064	-0.020	52.149	0.005	0.005	0.000	0.000	0.000	0.000
263	A	300	SER	0	0.016	0.006	54.867	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	301	ASN	0	-0.108	-0.050	48.481	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	302	LEU	0	0.018	0.021	50.275	0.006	0.006	0.000	0.000	0.000	0.000
266	A	303	LYS	1	0.856	0.906	46.390	-0.187	-0.187	0.000	0.000	0.000	0.000
267	A	304	GLN	0	-0.012	0.007	45.614	0.001	0.001	0.000	0.000	0.000	0.000
268	A	305	LEU	0	0.037	0.026	49.345	0.003	0.003	0.000	0.000	0.000	0.000
269	A	306	THR	0	-0.037	-0.028	47.246	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	307	ALA	0	0.027	0.014	50.285	0.003	0.003	0.000	0.000	0.000	0.000
271	A	308	ARG	1	0.953	0.975	48.576	-0.138	-0.138	0.000	0.000	0.000	0.000
272	A	309	ASN	0	-0.024	-0.008	49.221	0.000	0.000	0.000	0.000	0.000	0.000
273	A	310	ASN	0	0.066	0.034	52.468	0.001	0.001	0.000	0.000	0.000	0.000
274	A	311	PRO	0	-0.063	-0.016	55.257	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	312	TRP	0	0.008	0.002	55.687	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	313	PHE	0	-0.015	-0.015	60.764	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	314	CYS	0	-0.042	-0.006	59.618	0.004	0.004	0.000	0.000	0.000	0.000
278	A	315	ASP	-1	-0.739	-0.866	66.439	0.071	0.071	0.000	0.000	0.000	0.000
279	A	316	CYS	0	-0.034	-0.014	69.177	0.001	0.001	0.000	0.000	0.000	0.000
280	A	317	SER	0	-0.013	-0.013	66.976	0.001	0.001	0.000	0.000	0.000	0.000
281	A	318	ILE	0	-0.046	-0.017	63.370	0.003	0.003	0.000	0.000	0.000	0.000
282	A	319	LYS	1	0.964	0.969	65.991	-0.069	-0.069	0.000	0.000	0.000	0.000
283	A	320	TRP	0	-0.013	-0.023	60.389	0.001	0.001	0.000	0.000	0.000	0.000
284	A	321	VAL	0	0.018	0.022	60.934	0.002	0.002	0.000	0.000	0.000	0.000
285	A	322	THR	0	-0.021	-0.023	63.182	0.002	0.002	0.000	0.000	0.000	0.000
286	A	323	GLU	-1	-0.854	-0.937	65.535	0.078	0.078	0.000	0.000	0.000	0.000
287	A	324	TRP	0	0.004	0.005	56.256	0.001	0.001	0.000	0.000	0.000	0.000
288	A	325	LEU	0	-0.049	-0.041	58.640	0.003	0.003	0.000	0.000	0.000	0.000
289	A	326	LYS	1	0.835	0.923	61.915	-0.076	-0.076	0.000	0.000	0.000	0.000
290	A	327	TYR	0	-0.018	0.003	64.618	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	328	ILE	0	-0.047	0.003	58.046	0.002	0.002	0.000	0.000	0.000	0.000
292	A	329	PRO	0	0.023	0.003	57.593	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	330	SER	0	0.004	-0.011	56.497	0.003	0.003	0.000	0.000	0.000	0.000
294	A	331	SER	0	-0.017	-0.005	53.089	0.001	0.001	0.000	0.000	0.000	0.000
295	A	332	LEU	0	-0.003	0.017	52.010	0.006	0.006	0.000	0.000	0.000	0.000
296	A	333	ASN	0	-0.087	-0.046	50.013	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	334	VAL	0	0.045	0.028	51.439	0.004	0.004	0.000	0.000	0.000	0.000
298	A	335	ARG	1	0.869	0.911	51.171	-0.123	-0.123	0.000	0.000	0.000	0.000
299	A	336	GLY	0	0.039	0.006	52.943	0.004	0.004	0.000	0.000	0.000	0.000
300	A	337	PHE	0	0.043	0.038	54.292	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	338	MET	0	-0.024	-0.013	55.915	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	340	GLN	0	0.025	0.014	57.112	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	341	GLY	0	0.037	0.042	61.945	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	342	PRO	0	0.047	0.031	65.490	0.002	0.002	0.000	0.000	0.000	0.000
305	A	343	GLU	-1	-0.835	-0.959	66.691	0.063	0.063	0.000	0.000	0.000	0.000
306	A	344	GLN	0	-0.063	-0.019	68.932	0.001	0.001	0.000	0.000	0.000	0.000
307	A	345	VAL	0	0.018	-0.005	66.960	0.000	0.000	0.000	0.000	0.000	0.000
308	A	346	ARG	1	0.825	0.915	60.293	-0.068	-0.068	0.000	0.000	0.000	0.000
309	A	347	GLY	0	-0.002	0.003	61.847	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	348	MET	0	-0.014	0.009	61.940	0.002	0.002	0.000	0.000	0.000	0.000
311	A	349	ALA	0	-0.002	-0.005	60.830	0.003	0.003	0.000	0.000	0.000	0.000
312	A	350	VAL	0	0.081	0.013	61.542	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	351	ARG	1	0.902	0.959	57.037	-0.103	-0.103	0.000	0.000	0.000	0.000
314	A	352	ALA	0	-0.036	-0.017	63.405	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	353	LEU	0	0.012	0.025	65.867	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	354	ASN	0	-0.003	-0.024	68.234	0.002	0.002	0.000	0.000	0.000	0.000
317	A	355	MET	0	0.015	0.018	69.132	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	356	ASN	0	0.024	0.006	73.620	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	357	LEU	0	0.034	0.007	76.369	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	358	LEU	0	-0.050	-0.017	77.412	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	359	SER	0	-0.032	-0.012	74.521	0.001	0.001	0.000	0.000	0.000	0.000
322	A	361	PRO	0	0.031	0.030	75.697	0.002	0.002	0.000	0.000	0.000	0.000

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