FMO DATABASE

FMODB ID: 39R7L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4758751.37193
FMO2-HF: Nuclear repulsion	4629055.373641
FMO2-HF: Total energy	-129695.998289
FMO2-MP2: Total energy	-130071.72597

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.
-25.943	-11.622	15.891	-13.317	-16.894	0.015

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 : 0.013 / q_NPA : 0.001

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	0.011	-0.002	3.893	-1.673	-0.062	-0.011	-0.814	-0.786	0.004
4	A	39	VAL	0	0.011	0.016	6.597	0.196	0.196	0.000	0.000	0.000	0.000
5	A	40	CYS	0	-0.063	-0.036	3.623	-3.541	0.350	0.463	-1.675	-2.679	0.002
8	A	44	ARG	1	0.918	0.935	3.804	1.401	2.937	-0.025	-0.606	-0.905	0.003
9	A	45	ASN	0	0.032	0.027	4.648	0.415	0.549	-0.002	-0.009	-0.123	0.000
10	A	46	PHE	0	0.008	0.020	4.561	0.151	0.406	-0.002	-0.056	-0.197	0.000
11	A	47	VAL	0	0.035	0.000	2.254	-7.567	-3.653	5.549	-4.487	-4.975	-0.013
12	A	48	TYR	0	-0.007	0.009	1.934	-11.415	-11.964	6.872	-3.182	-3.141	0.040
13	A	50	ASN	0	-0.009	-0.004	5.509	-0.359	-0.353	-0.002	-0.001	-0.003	0.000
14	A	51	GLU	-1	-0.867	-0.920	8.138	0.952	0.952	0.000	0.000	0.000	0.000
15	A	52	ARG	1	0.800	0.897	4.611	-1.394	-1.232	-0.002	-0.016	-0.144	0.000
16	A	53	SER	0	-0.033	-0.009	10.519	-0.262	-0.262	0.000	0.000	0.000	0.000
17	A	54	LEU	0	-0.032	-0.005	7.964	-0.169	-0.169	0.000	0.000	0.000	0.000
18	A	55	THR	0	0.074	0.023	12.599	0.138	0.138	0.000	0.000	0.000	0.000
19	A	56	SER	0	-0.027	-0.014	13.881	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	57	VAL	0	0.011	0.007	9.463	0.098	0.098	0.000	0.000	0.000	0.000
21	A	58	PRO	0	-0.029	-0.021	6.271	-0.316	-0.316	0.000	0.000	0.000	0.000
22	A	59	LEU	0	0.045	0.012	7.373	0.352	0.352	0.000	0.000	0.000	0.000
23	A	60	GLY	0	-0.038	0.004	3.723	0.164	0.349	0.005	-0.066	-0.124	0.000
24	A	61	ILE	0	0.000	-0.016	2.451	-1.882	-0.128	1.762	-1.766	-1.751	-0.020
25	A	62	PRO	0	0.009	0.000	2.867	-2.158	-0.912	1.286	-0.618	-1.913	-0.001
26	A	63	GLU	-1	-0.859	-0.931	5.881	2.223	2.223	0.000	0.000	0.000	0.000
27	A	64	GLY	0	-0.031	0.003	8.410	-0.470	-0.470	0.000	0.000	0.000	0.000
28	A	65	VAL	0	-0.053	-0.017	4.294	-0.268	-0.092	-0.002	-0.021	-0.153	0.000
29	A	66	THR	0	-0.014	-0.012	6.912	-0.563	-0.563	0.000	0.000	0.000	0.000
30	A	67	VAL	0	-0.023	-0.019	7.968	-0.314	-0.314	0.000	0.000	0.000	0.000
31	A	68	LEU	0	0.016	0.004	6.709	0.915	0.915	0.000	0.000	0.000	0.000
32	A	69	TYR	0	-0.001	0.005	6.494	-1.292	-1.292	0.000	0.000	0.000	0.000
33	A	70	LEU	0	0.008	-0.013	6.935	1.270	1.270	0.000	0.000	0.000	0.000
34	A	71	HIS	0	-0.011	0.008	9.591	-0.103	-0.103	0.000	0.000	0.000	0.000
35	A	72	ASN	0	0.001	-0.001	11.606	0.217	0.217	0.000	0.000	0.000	0.000
36	A	73	ASN	0	-0.072	-0.042	9.553	-0.385	-0.385	0.000	0.000	0.000	0.000
37	A	74	GLN	0	-0.002	-0.006	14.012	-0.097	-0.097	0.000	0.000	0.000	0.000
38	A	75	ILE	0	-0.027	0.005	11.655	-0.085	-0.085	0.000	0.000	0.000	0.000
39	A	76	ASN	0	0.043	0.020	16.172	0.012	0.012	0.000	0.000	0.000	0.000
40	A	77	ASN	0	-0.002	-0.026	18.840	0.046	0.046	0.000	0.000	0.000	0.000
41	A	78	ALA	0	0.020	0.020	20.190	0.037	0.037	0.000	0.000	0.000	0.000
42	A	79	GLY	0	-0.041	-0.015	16.419	-0.055	-0.055	0.000	0.000	0.000	0.000
43	A	80	PHE	0	0.013	-0.008	14.335	0.163	0.163	0.000	0.000	0.000	0.000
44	A	81	PRO	0	0.011	0.017	10.897	-0.047	-0.047	0.000	0.000	0.000	0.000
45	A	82	ALA	0	0.033	0.017	13.865	0.134	0.134	0.000	0.000	0.000	0.000
46	A	83	GLU	-1	-0.890	-0.967	10.057	0.319	0.319	0.000	0.000	0.000	0.000
47	A	84	LEU	0	-0.014	-0.005	9.963	0.274	0.274	0.000	0.000	0.000	0.000
48	A	85	HIS	0	-0.025	-0.006	11.731	0.139	0.139	0.000	0.000	0.000	0.000
49	A	86	ASN	0	0.004	-0.008	13.421	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	87	VAL	0	-0.007	0.018	9.088	0.009	0.009	0.000	0.000	0.000	0.000
51	A	88	GLN	0	-0.006	-0.013	12.245	-0.209	-0.209	0.000	0.000	0.000	0.000
52	A	89	SER	0	-0.004	-0.007	10.684	-0.289	-0.289	0.000	0.000	0.000	0.000
53	A	90	VAL	0	-0.031	-0.002	8.930	-0.029	-0.029	0.000	0.000	0.000	0.000
54	A	91	HIS	0	0.040	0.023	11.554	-0.294	-0.294	0.000	0.000	0.000	0.000
55	A	92	THR	0	-0.039	-0.018	12.861	-0.233	-0.233	0.000	0.000	0.000	0.000
56	A	93	VAL	0	0.018	0.004	12.005	0.401	0.401	0.000	0.000	0.000	0.000
57	A	94	TYR	0	-0.016	0.000	11.406	-0.380	-0.380	0.000	0.000	0.000	0.000
58	A	95	LEU	0	0.017	-0.009	11.793	0.363	0.363	0.000	0.000	0.000	0.000
59	A	96	TYR	0	0.019	0.041	13.336	-0.163	-0.163	0.000	0.000	0.000	0.000
60	A	97	GLY	0	0.059	0.034	15.534	0.100	0.100	0.000	0.000	0.000	0.000
61	A	98	ASN	0	-0.070	-0.058	13.631	-0.041	-0.041	0.000	0.000	0.000	0.000
62	A	99	GLN	0	-0.022	-0.017	17.734	-0.087	-0.087	0.000	0.000	0.000	0.000
63	A	100	LEU	0	-0.017	0.004	17.754	-0.031	-0.031	0.000	0.000	0.000	0.000
64	A	101	ASP	-1	-0.767	-0.881	21.437	0.258	0.258	0.000	0.000	0.000	0.000
65	A	102	GLU	-1	-0.888	-0.935	23.777	0.283	0.283	0.000	0.000	0.000	0.000
66	A	103	PHE	0	0.012	-0.009	21.974	0.057	0.057	0.000	0.000	0.000	0.000
67	A	104	PRO	0	-0.018	-0.008	18.197	-0.031	-0.031	0.000	0.000	0.000	0.000
68	A	105	MET	0	0.033	0.026	20.106	0.027	0.027	0.000	0.000	0.000	0.000
69	A	106	ASN	0	-0.082	-0.056	16.199	0.054	0.054	0.000	0.000	0.000	0.000
70	A	107	LEU	0	0.049	0.032	15.198	0.146	0.146	0.000	0.000	0.000	0.000
71	A	108	PRO	0	-0.006	0.004	12.297	-0.102	-0.102	0.000	0.000	0.000	0.000
72	A	109	LYS	1	0.928	0.961	14.970	-0.826	-0.826	0.000	0.000	0.000	0.000
73	A	110	ASN	0	-0.059	-0.036	16.362	-0.217	-0.217	0.000	0.000	0.000	0.000
74	A	111	VAL	0	-0.044	-0.009	14.672	0.043	0.043	0.000	0.000	0.000	0.000
75	A	112	ARG	1	0.918	0.983	17.030	-1.054	-1.054	0.000	0.000	0.000	0.000
76	A	113	VAL	0	-0.002	0.003	17.273	-0.092	-0.092	0.000	0.000	0.000	0.000
77	A	114	LEU	0	0.020	0.009	16.688	0.191	0.191	0.000	0.000	0.000	0.000
78	A	115	HIS	0	0.007	0.003	16.127	-0.140	-0.140	0.000	0.000	0.000	0.000
79	A	116	LEU	0	0.031	0.012	16.739	0.141	0.141	0.000	0.000	0.000	0.000
80	A	117	GLN	0	0.050	0.029	18.724	-0.067	-0.067	0.000	0.000	0.000	0.000
81	A	118	GLU	-1	-0.895	-0.967	19.628	0.757	0.757	0.000	0.000	0.000	0.000
82	A	119	ASN	0	-0.094	-0.067	20.153	0.001	0.001	0.000	0.000	0.000	0.000
83	A	120	ASN	0	-0.001	0.010	22.359	-0.039	-0.039	0.000	0.000	0.000	0.000
84	A	121	ILE	0	-0.016	0.007	21.364	-0.029	-0.029	0.000	0.000	0.000	0.000
85	A	122	GLN	0	-0.053	-0.033	25.501	-0.031	-0.031	0.000	0.000	0.000	0.000
86	A	123	THR	0	-0.027	-0.027	28.321	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	124	ILE	0	-0.033	-0.029	26.460	0.047	0.047	0.000	0.000	0.000	0.000
88	A	125	SER	0	0.050	0.025	26.443	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	126	ARG	1	0.783	0.856	27.699	-0.264	-0.264	0.000	0.000	0.000	0.000
90	A	127	ALA	0	-0.015	-0.012	26.986	0.023	0.023	0.000	0.000	0.000	0.000
91	A	128	ALA	0	0.048	0.021	23.161	0.025	0.025	0.000	0.000	0.000	0.000
92	A	129	LEU	0	-0.026	-0.011	23.458	0.058	0.058	0.000	0.000	0.000	0.000
93	A	130	ALA	0	0.023	0.018	25.518	0.025	0.025	0.000	0.000	0.000	0.000
94	A	131	GLN	0	-0.016	-0.002	20.063	0.019	0.019	0.000	0.000	0.000	0.000
95	A	132	LEU	0	-0.040	-0.022	18.805	0.072	0.072	0.000	0.000	0.000	0.000
96	A	133	LEU	0	0.030	0.010	22.498	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	134	LYS	1	0.858	0.913	20.957	-0.835	-0.835	0.000	0.000	0.000	0.000
98	A	135	LEU	0	0.004	0.015	20.560	0.039	0.039	0.000	0.000	0.000	0.000
99	A	136	GLU	-1	-0.850	-0.917	22.086	0.638	0.638	0.000	0.000	0.000	0.000
100	A	137	GLU	-1	-0.885	-0.944	21.751	0.669	0.669	0.000	0.000	0.000	0.000
101	A	138	LEU	0	0.003	0.002	21.611	0.084	0.084	0.000	0.000	0.000	0.000
102	A	139	HIS	1	0.755	0.870	20.983	-0.759	-0.759	0.000	0.000	0.000	0.000
103	A	140	LEU	0	0.046	0.013	21.812	0.059	0.059	0.000	0.000	0.000	0.000
104	A	141	ASP	-1	-0.778	-0.877	24.260	0.485	0.485	0.000	0.000	0.000	0.000
105	A	142	ASP	-1	-0.835	-0.903	24.335	0.434	0.434	0.000	0.000	0.000	0.000
106	A	143	ASN	0	-0.050	-0.013	22.653	0.011	0.011	0.000	0.000	0.000	0.000
107	A	144	SER	0	0.007	-0.019	26.620	-0.029	-0.029	0.000	0.000	0.000	0.000
108	A	145	ILE	0	0.010	0.027	26.689	-0.021	-0.021	0.000	0.000	0.000	0.000
109	A	146	SER	0	0.028	-0.005	30.549	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	147	THR	0	-0.008	-0.023	34.261	0.013	0.013	0.000	0.000	0.000	0.000
111	A	148	VAL	0	-0.018	-0.014	36.563	0.004	0.004	0.000	0.000	0.000	0.000
112	A	149	GLY	0	0.020	0.032	32.844	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	150	VAL	0	-0.041	-0.015	31.513	0.026	0.026	0.000	0.000	0.000	0.000
114	A	151	GLU	-1	-0.832	-0.903	31.444	0.286	0.286	0.000	0.000	0.000	0.000
115	A	152	ASP	-1	-0.905	-0.962	34.094	0.260	0.260	0.000	0.000	0.000	0.000
116	A	153	GLY	0	-0.007	-0.012	35.366	0.000	0.000	0.000	0.000	0.000	0.000
117	A	154	ALA	0	-0.012	-0.007	30.267	0.017	0.017	0.000	0.000	0.000	0.000
118	A	155	PHE	0	0.031	-0.006	27.445	0.026	0.026	0.000	0.000	0.000	0.000
119	A	156	ARG	1	0.829	0.920	30.559	-0.271	-0.271	0.000	0.000	0.000	0.000
120	A	157	GLU	-1	-0.789	-0.878	29.266	0.351	0.351	0.000	0.000	0.000	0.000
121	A	158	ALA	0	0.005	0.023	26.427	0.028	0.028	0.000	0.000	0.000	0.000
122	A	159	ILE	0	-0.033	-0.030	27.790	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	160	SER	0	-0.025	-0.012	25.605	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	161	LEU	0	-0.057	-0.011	25.383	0.019	0.019	0.000	0.000	0.000	0.000
125	A	162	LYS	1	0.872	0.929	26.286	-0.585	-0.585	0.000	0.000	0.000	0.000
126	A	163	LEU	0	-0.031	-0.015	25.405	-0.041	-0.041	0.000	0.000	0.000	0.000
127	A	164	LEU	0	0.027	0.018	26.227	0.046	0.046	0.000	0.000	0.000	0.000
128	A	165	PHE	0	-0.085	-0.034	24.859	-0.049	-0.049	0.000	0.000	0.000	0.000
129	A	166	LEU	0	0.062	0.018	26.533	0.030	0.030	0.000	0.000	0.000	0.000
130	A	167	SER	0	-0.008	-0.026	28.151	-0.034	-0.034	0.000	0.000	0.000	0.000
131	A	168	LYS	1	0.767	0.849	27.037	-0.348	-0.348	0.000	0.000	0.000	0.000
132	A	169	ASN	0	-0.040	0.003	27.468	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	170	HIS	0	-0.023	-0.019	31.312	-0.028	-0.028	0.000	0.000	0.000	0.000
134	A	171	LEU	0	-0.015	0.008	32.059	-0.017	-0.017	0.000	0.000	0.000	0.000
135	A	172	SER	0	0.040	0.007	35.703	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	173	SER	0	0.011	-0.006	38.590	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	174	VAL	0	-0.001	0.008	37.280	0.013	0.013	0.000	0.000	0.000	0.000
138	A	175	PRO	0	-0.010	-0.005	34.315	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	176	VAL	0	0.077	0.034	37.557	0.007	0.007	0.000	0.000	0.000	0.000
140	A	177	GLY	0	-0.015	0.008	36.224	0.002	0.002	0.000	0.000	0.000	0.000
141	A	178	LEU	0	0.004	0.009	33.210	0.026	0.026	0.000	0.000	0.000	0.000
142	A	179	PRO	0	0.024	0.010	30.713	-0.020	-0.020	0.000	0.000	0.000	0.000
143	A	180	VAL	0	-0.002	-0.010	33.640	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	181	ASP	-1	-0.914	-0.956	31.531	0.373	0.373	0.000	0.000	0.000	0.000
145	A	182	LEU	0	-0.012	0.013	30.532	0.017	0.017	0.000	0.000	0.000	0.000
146	A	183	GLN	0	-0.075	-0.055	30.702	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	184	GLU	-1	-0.775	-0.879	30.246	0.370	0.370	0.000	0.000	0.000	0.000
148	A	185	LEU	0	0.022	0.019	30.950	0.023	0.023	0.000	0.000	0.000	0.000
149	A	186	ARG	1	0.809	0.891	28.621	-0.429	-0.429	0.000	0.000	0.000	0.000
150	A	187	VAL	0	0.050	0.024	31.058	0.021	0.021	0.000	0.000	0.000	0.000
151	A	188	ASP	-1	-0.778	-0.860	31.772	0.317	0.317	0.000	0.000	0.000	0.000
152	A	189	GLU	-1	-0.804	-0.863	32.730	0.248	0.248	0.000	0.000	0.000	0.000
153	A	190	ASN	0	-0.050	-0.018	32.120	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	191	ARG	1	0.854	0.911	34.494	-0.240	-0.240	0.000	0.000	0.000	0.000
155	A	192	ILE	0	-0.016	0.006	36.591	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	193	ALA	0	0.005	-0.001	40.211	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	194	VAL	0	-0.046	-0.029	43.238	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	195	ILE	0	-0.010	-0.017	41.768	0.013	0.013	0.000	0.000	0.000	0.000
159	A	196	SER	0	0.004	-0.001	43.871	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	197	ASP	-1	-0.797	-0.896	44.849	0.181	0.181	0.000	0.000	0.000	0.000
161	A	198	MET	0	0.035	0.015	44.130	0.007	0.007	0.000	0.000	0.000	0.000
162	A	199	ALA	0	-0.060	-0.023	40.782	0.010	0.010	0.000	0.000	0.000	0.000
163	A	200	PHE	0	0.032	0.007	38.106	0.017	0.017	0.000	0.000	0.000	0.000
164	A	201	GLN	0	0.005	-0.001	41.320	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	202	ASN	0	0.006	0.000	39.950	0.001	0.001	0.000	0.000	0.000	0.000
166	A	203	LEU	0	0.032	0.043	36.085	0.007	0.007	0.000	0.000	0.000	0.000
167	A	204	THR	0	-0.053	-0.041	39.119	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	205	SER	0	-0.046	-0.046	35.517	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	206	LEU	0	-0.019	0.006	34.946	0.009	0.009	0.000	0.000	0.000	0.000
170	A	207	GLU	-1	-0.817	-0.879	34.474	0.312	0.312	0.000	0.000	0.000	0.000
171	A	208	ARG	1	0.747	0.846	32.113	-0.346	-0.346	0.000	0.000	0.000	0.000
172	A	209	LEU	0	0.036	0.025	35.299	0.014	0.014	0.000	0.000	0.000	0.000
173	A	210	ILE	0	-0.035	-0.018	33.484	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	211	VAL	0	0.034	0.013	35.686	0.013	0.013	0.000	0.000	0.000	0.000
175	A	212	ASP	-1	-0.834	-0.874	37.435	0.228	0.228	0.000	0.000	0.000	0.000
176	A	213	GLY	0	0.035	0.017	37.471	0.013	0.013	0.000	0.000	0.000	0.000
177	A	214	ASN	0	-0.045	-0.028	36.786	0.006	0.006	0.000	0.000	0.000	0.000
178	A	215	LEU	0	-0.006	-0.001	40.316	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	216	LEU	0	-0.009	0.015	42.590	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	217	THR	0	0.059	0.008	44.806	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	218	ASN	0	-0.051	-0.048	48.565	0.003	0.003	0.000	0.000	0.000	0.000
182	A	219	LYS	1	0.972	0.984	50.914	-0.109	-0.109	0.000	0.000	0.000	0.000
183	A	220	GLY	0	0.013	0.028	47.846	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	221	ILE	0	-0.054	-0.020	45.598	0.008	0.008	0.000	0.000	0.000	0.000
185	A	222	ALA	0	0.032	0.016	47.723	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	223	GLU	-1	-0.941	-0.980	49.664	0.133	0.133	0.000	0.000	0.000	0.000
187	A	224	GLY	0	0.056	0.029	50.809	0.003	0.003	0.000	0.000	0.000	0.000
188	A	225	THR	0	-0.055	-0.019	45.168	0.009	0.009	0.000	0.000	0.000	0.000
189	A	226	PHE	0	0.041	0.002	42.686	0.008	0.008	0.000	0.000	0.000	0.000
190	A	227	SER	0	-0.003	-0.006	45.560	0.006	0.006	0.000	0.000	0.000	0.000
191	A	228	HIS	0	-0.016	-0.020	45.127	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	229	LEU	0	0.030	0.036	40.848	0.009	0.009	0.000	0.000	0.000	0.000
193	A	230	THR	0	-0.010	-0.015	42.888	0.001	0.001	0.000	0.000	0.000	0.000
194	A	231	LYS	1	0.890	0.937	39.559	-0.245	-0.245	0.000	0.000	0.000	0.000
195	A	232	LEU	0	0.014	0.034	39.305	0.007	0.007	0.000	0.000	0.000	0.000
196	A	233	LYS	1	0.808	0.882	36.685	-0.297	-0.297	0.000	0.000	0.000	0.000
197	A	234	GLU	-1	-0.796	-0.872	36.726	0.248	0.248	0.000	0.000	0.000	0.000
198	A	235	PHE	0	0.042	0.026	39.120	0.011	0.011	0.000	0.000	0.000	0.000
199	A	236	SER	0	-0.052	-0.049	38.276	-0.017	-0.017	0.000	0.000	0.000	0.000
200	A	237	ILE	0	0.012	0.011	39.933	0.007	0.007	0.000	0.000	0.000	0.000
201	A	238	VAL	0	0.000	0.004	40.146	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	239	ARG	1	0.797	0.844	36.027	-0.209	-0.209	0.000	0.000	0.000	0.000
203	A	240	ASN	0	0.027	0.042	41.735	0.006	0.006	0.000	0.000	0.000	0.000
204	A	241	SER	0	-0.023	-0.024	44.628	-0.012	-0.012	0.000	0.000	0.000	0.000
205	A	242	LEU	0	-0.020	-0.004	45.925	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	243	SER	0	0.000	-0.019	49.819	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	244	HIS	0	-0.001	0.013	52.653	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	245	PRO	0	0.022	0.012	50.310	0.004	0.004	0.000	0.000	0.000	0.000
209	A	246	PRO	0	0.022	-0.001	46.972	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	247	PRO	0	-0.003	0.004	50.170	0.000	0.000	0.000	0.000	0.000	0.000
211	A	248	ASP	-1	-0.932	-0.965	50.678	0.147	0.147	0.000	0.000	0.000	0.000
212	A	249	LEU	0	0.004	0.012	46.095	0.008	0.008	0.000	0.000	0.000	0.000
213	A	250	PRO	0	0.007	0.017	45.298	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	251	GLY	0	0.013	-0.005	46.960	0.005	0.005	0.000	0.000	0.000	0.000
215	A	252	THR	0	-0.065	-0.045	45.849	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	253	HIS	0	-0.016	-0.015	42.662	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	254	LEU	0	0.028	0.051	43.142	0.005	0.005	0.000	0.000	0.000	0.000
218	A	255	ILE	0	-0.011	-0.007	41.754	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	256	ARG	1	0.839	0.898	37.073	-0.247	-0.247	0.000	0.000	0.000	0.000
220	A	257	LEU	0	0.032	0.023	42.951	0.007	0.007	0.000	0.000	0.000	0.000
221	A	258	TYR	0	-0.032	-0.032	39.327	-0.015	-0.015	0.000	0.000	0.000	0.000
222	A	259	LEU	0	0.020	-0.003	44.026	0.004	0.004	0.000	0.000	0.000	0.000
223	A	260	GLN	0	-0.003	0.002	43.012	0.002	0.002	0.000	0.000	0.000	0.000
224	A	261	ASP	-1	-0.837	-0.902	44.222	0.155	0.155	0.000	0.000	0.000	0.000
225	A	262	ASN	0	-0.027	-0.008	45.305	0.003	0.003	0.000	0.000	0.000	0.000
226	A	263	GLN	0	-0.019	-0.019	48.412	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	264	ILE	0	-0.010	0.011	49.804	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	265	ASN	0	-0.037	-0.033	53.392	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	266	HIS	0	-0.059	-0.026	56.757	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	267	ILE	0	0.044	0.003	54.054	0.005	0.005	0.000	0.000	0.000	0.000
231	A	268	PRO	0	0.012	0.011	56.370	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	269	LEU	0	0.028	0.011	58.189	0.004	0.004	0.000	0.000	0.000	0.000
233	A	270	THR	0	0.031	0.005	58.296	0.001	0.001	0.000	0.000	0.000	0.000
234	A	271	ALA	0	-0.019	0.001	54.058	0.004	0.004	0.000	0.000	0.000	0.000
235	A	272	PHE	0	0.027	-0.001	51.046	0.006	0.006	0.000	0.000	0.000	0.000
236	A	273	ALA	0	0.033	0.021	54.278	0.000	0.000	0.000	0.000	0.000	0.000
237	A	274	ASN	0	-0.001	-0.010	54.044	0.002	0.002	0.000	0.000	0.000	0.000
238	A	275	LEU	0	-0.004	0.019	49.175	0.006	0.006	0.000	0.000	0.000	0.000
239	A	276	ARG	1	0.936	0.955	51.076	-0.127	-0.127	0.000	0.000	0.000	0.000
240	A	277	LYS	1	0.876	0.936	47.091	-0.186	-0.186	0.000	0.000	0.000	0.000
241	A	278	LEU	0	0.001	0.021	46.294	0.004	0.004	0.000	0.000	0.000	0.000
242	A	279	GLU	-1	-0.798	-0.882	45.485	0.169	0.169	0.000	0.000	0.000	0.000
243	A	280	ARG	1	0.851	0.911	40.669	-0.192	-0.192	0.000	0.000	0.000	0.000
244	A	281	LEU	0	0.035	0.024	45.998	0.006	0.006	0.000	0.000	0.000	0.000
245	A	282	ASP	-1	-0.794	-0.876	45.588	0.144	0.144	0.000	0.000	0.000	0.000
246	A	283	ILE	0	0.061	0.024	47.532	0.004	0.004	0.000	0.000	0.000	0.000
247	A	284	SER	0	-0.075	-0.049	47.476	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	285	ASN	0	-0.042	-0.036	45.793	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	286	ASN	0	0.002	0.005	49.061	0.003	0.003	0.000	0.000	0.000	0.000
250	A	287	GLN	0	0.049	0.007	51.979	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	288	LEU	0	-0.015	0.010	54.060	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	289	ARG	1	0.928	0.966	57.334	-0.085	-0.085	0.000	0.000	0.000	0.000
253	A	290	MET	0	-0.002	0.001	60.899	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	291	LEU	0	0.018	0.009	56.924	0.004	0.004	0.000	0.000	0.000	0.000
255	A	292	THR	0	0.018	0.018	61.036	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	293	GLN	0	0.026	0.002	62.298	0.002	0.002	0.000	0.000	0.000	0.000
257	A	294	GLY	0	0.079	0.039	62.970	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	295	VAL	0	-0.083	-0.033	57.142	0.003	0.003	0.000	0.000	0.000	0.000
259	A	296	PHE	0	0.003	-0.024	54.684	0.005	0.005	0.000	0.000	0.000	0.000
260	A	297	ASP	-1	-0.885	-0.929	57.583	0.102	0.102	0.000	0.000	0.000	0.000
261	A	298	HIS	0	0.015	0.002	56.306	0.004	0.004	0.000	0.000	0.000	0.000
262	A	299	LEU	0	-0.021	0.001	52.065	0.005	0.005	0.000	0.000	0.000	0.000
263	A	300	SER	0	-0.034	-0.030	54.334	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	301	ASN	0	-0.079	-0.049	48.056	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	302	LEU	0	0.008	0.020	49.951	0.005	0.005	0.000	0.000	0.000	0.000
266	A	303	LYS	1	0.821	0.904	46.745	-0.166	-0.166	0.000	0.000	0.000	0.000
267	A	304	GLN	0	-0.022	-0.002	45.205	0.003	0.003	0.000	0.000	0.000	0.000
268	A	305	LEU	0	0.033	0.027	49.030	0.004	0.004	0.000	0.000	0.000	0.000
269	A	306	THR	0	-0.064	-0.040	47.064	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	307	ALA	0	0.053	0.016	50.178	0.003	0.003	0.000	0.000	0.000	0.000
271	A	308	ARG	1	0.937	0.971	48.380	-0.125	-0.125	0.000	0.000	0.000	0.000
272	A	309	ASN	0	-0.034	-0.012	49.265	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	310	ASN	0	0.060	0.026	52.618	0.003	0.003	0.000	0.000	0.000	0.000
274	A	311	PRO	0	-0.059	-0.010	55.293	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	312	TRP	0	-0.022	-0.015	55.583	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	313	PHE	0	0.000	-0.005	60.651	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	314	CYS	0	-0.071	-0.019	59.852	0.004	0.004	0.000	0.000	0.000	0.000
278	A	315	ASP	-1	-0.718	-0.848	66.791	0.067	0.067	0.000	0.000	0.000	0.000
279	A	316	CYS	0	0.007	-0.004	69.043	0.002	0.002	0.000	0.000	0.000	0.000
280	A	317	SER	0	-0.053	-0.039	67.248	0.002	0.002	0.000	0.000	0.000	0.000
281	A	318	ILE	0	-0.032	-0.010	63.505	0.003	0.003	0.000	0.000	0.000	0.000
282	A	319	LYS	1	0.933	0.957	65.922	-0.063	-0.063	0.000	0.000	0.000	0.000
283	A	320	TRP	0	-0.003	-0.015	60.536	0.000	0.000	0.000	0.000	0.000	0.000
284	A	321	VAL	0	0.010	0.016	60.815	0.002	0.002	0.000	0.000	0.000	0.000
285	A	322	THR	0	-0.045	-0.040	63.252	0.001	0.001	0.000	0.000	0.000	0.000
286	A	323	GLU	-1	-0.821	-0.906	65.449	0.070	0.070	0.000	0.000	0.000	0.000
287	A	324	TRP	0	0.026	0.016	56.367	0.001	0.001	0.000	0.000	0.000	0.000
288	A	325	LEU	0	-0.040	-0.033	58.564	0.002	0.002	0.000	0.000	0.000	0.000
289	A	326	LYS	1	0.802	0.904	61.833	-0.069	-0.069	0.000	0.000	0.000	0.000
290	A	327	TYR	0	-0.034	-0.017	64.215	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	328	ILE	0	-0.044	0.003	57.883	0.002	0.002	0.000	0.000	0.000	0.000
292	A	329	PRO	0	0.030	0.006	57.255	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	330	SER	0	0.009	-0.003	56.773	0.003	0.003	0.000	0.000	0.000	0.000
294	A	331	SER	0	-0.011	-0.005	52.872	0.001	0.001	0.000	0.000	0.000	0.000
295	A	332	LEU	0	-0.002	0.019	51.997	0.006	0.006	0.000	0.000	0.000	0.000
296	A	333	ASN	0	-0.052	-0.030	49.632	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	334	VAL	0	0.006	0.002	51.051	0.004	0.004	0.000	0.000	0.000	0.000
298	A	335	ARG	1	0.856	0.910	50.950	-0.111	-0.111	0.000	0.000	0.000	0.000
299	A	336	GLY	0	0.039	0.005	52.483	0.005	0.005	0.000	0.000	0.000	0.000
300	A	337	PHE	0	0.037	0.035	54.490	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	338	MET	0	-0.028	-0.017	56.265	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	340	GLN	0	0.050	0.030	57.510	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	341	GLY	0	0.038	0.044	61.736	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	342	PRO	0	0.066	0.038	65.473	0.002	0.002	0.000	0.000	0.000	0.000
305	A	343	GLU	-1	-0.826	-0.954	66.642	0.060	0.060	0.000	0.000	0.000	0.000
306	A	344	GLN	0	-0.064	-0.020	69.028	0.000	0.000	0.000	0.000	0.000	0.000
307	A	345	VAL	0	-0.010	-0.014	67.210	0.000	0.000	0.000	0.000	0.000	0.000
308	A	346	ARG	1	0.812	0.905	60.271	-0.065	-0.065	0.000	0.000	0.000	0.000
309	A	347	GLY	0	0.008	0.008	61.794	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	348	MET	0	-0.018	0.002	61.972	0.002	0.002	0.000	0.000	0.000	0.000
311	A	349	ALA	0	0.010	-0.002	60.638	0.003	0.003	0.000	0.000	0.000	0.000
312	A	350	VAL	0	0.073	0.012	61.512	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	351	ARG	1	0.872	0.943	57.312	-0.092	-0.092	0.000	0.000	0.000	0.000
314	A	352	ALA	0	-0.027	-0.014	63.471	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	353	LEU	0	0.003	0.021	65.871	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	354	ASN	0	0.031	-0.009	68.422	0.002	0.002	0.000	0.000	0.000	0.000
317	A	355	MET	0	0.046	0.024	69.240	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	356	ASN	0	0.010	0.003	73.084	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	357	LEU	0	0.012	0.009	76.117	0.000	0.000	0.000	0.000	0.000	0.000
320	A	358	LEU	0	-0.016	-0.005	77.249	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	359	SER	0	-0.034	-0.015	74.677	0.000	0.000	0.000	0.000	0.000	0.000
322	A	361	PRO	0	0.014	0.031	75.870	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)