FMO DATABASE

FMODB ID: 17QMZ

Calculation Name: 5IF3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IF3

Chain ID: A

ChEMBL ID:

UniProt ID: A4JKB1

Base Structure: X-ray

Registration Date: 2023-09-20

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	216
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2051161.85505
FMO2-HF: Nuclear repulsion	1974019.636914
FMO2-HF: Total energy	-77142.218135
FMO2-MP2: Total energy	-77368.559488

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:6:CYS)

Summations of interaction energy for fragment #1(A:6: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.
-1.236	0.015999999999999	-0.004	-0.54	-0.709	0.003

Interaction energy analysis for fragmet #1(A:6:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.027

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	8	PRO	0	0.057	0.037	3.851	-0.577	0.675	-0.004	-0.540	-0.709	0.003
4	A	9	ARG	1	0.877	0.931	6.135	0.375	0.375	0.000	0.000	0.000	0.000
5	A	10	VAL	0	0.007	0.015	7.904	0.244	0.244	0.000	0.000	0.000	0.000
6	A	11	ARG	1	0.816	0.878	6.332	-0.587	-0.587	0.000	0.000	0.000	0.000
7	A	12	ALA	0	0.003	0.001	12.479	0.067	0.067	0.000	0.000	0.000	0.000
8	A	13	ILE	0	0.013	0.021	15.736	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	14	VAL	0	-0.005	0.002	18.487	0.004	0.004	0.000	0.000	0.000	0.000
10	A	15	THR	0	0.057	0.040	21.311	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	16	GLY	0	0.010	-0.006	24.440	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	17	HIS	0	-0.049	-0.016	20.718	0.014	0.014	0.000	0.000	0.000	0.000
13	A	18	THR	0	-0.042	-0.013	23.257	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	19	ARG	1	0.967	0.974	25.429	0.111	0.111	0.000	0.000	0.000	0.000
15	A	20	GLY	0	0.024	0.015	28.153	0.003	0.003	0.000	0.000	0.000	0.000
16	A	21	LEU	0	0.053	0.027	27.188	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	22	GLY	0	0.055	0.030	24.979	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	23	ALA	0	-0.031	-0.009	23.313	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	24	SER	0	0.042	0.015	22.778	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	25	LEU	0	-0.029	-0.008	21.990	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	26	ALA	0	0.010	0.003	18.898	-0.030	-0.030	0.000	0.000	0.000	0.000
22	A	27	GLU	-1	-0.822	-0.921	18.049	-0.306	-0.306	0.000	0.000	0.000	0.000
23	A	28	GLN	0	-0.009	-0.008	18.766	-0.028	-0.028	0.000	0.000	0.000	0.000
24	A	29	LEU	0	-0.044	-0.024	16.219	-0.031	-0.031	0.000	0.000	0.000	0.000
25	A	30	LEU	0	0.020	0.010	12.885	-0.079	-0.079	0.000	0.000	0.000	0.000
26	A	31	GLN	0	-0.045	-0.009	14.227	-0.086	-0.086	0.000	0.000	0.000	0.000
27	A	32	GLN	0	-0.081	-0.037	15.365	0.009	0.009	0.000	0.000	0.000	0.000
28	A	33	ASP	-1	-0.846	-0.910	8.298	-1.875	-1.875	0.000	0.000	0.000	0.000
29	A	34	ILE	0	-0.039	0.005	10.461	-0.131	-0.131	0.000	0.000	0.000	0.000
30	A	35	ALA	0	0.045	0.019	9.223	0.042	0.042	0.000	0.000	0.000	0.000
31	A	36	VAL	0	-0.045	-0.029	11.376	0.151	0.151	0.000	0.000	0.000	0.000
32	A	37	LEU	0	0.000	0.014	14.665	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	38	GLY	0	0.030	0.010	16.143	0.016	0.016	0.000	0.000	0.000	0.000
34	A	39	VAL	0	-0.007	-0.008	19.262	0.019	0.019	0.000	0.000	0.000	0.000
35	A	40	SER	0	0.005	-0.021	22.123	0.006	0.006	0.000	0.000	0.000	0.000
36	A	41	ARG	1	0.855	0.925	25.168	0.063	0.063	0.000	0.000	0.000	0.000
37	A	42	SER	0	-0.002	0.001	25.946	0.007	0.007	0.000	0.000	0.000	0.000
38	A	43	ARG	1	0.885	0.930	19.578	0.153	0.153	0.000	0.000	0.000	0.000
39	A	44	HIS	0	-0.014	-0.024	21.314	0.012	0.012	0.000	0.000	0.000	0.000
40	A	45	PRO	0	-0.029	-0.020	22.650	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	46	SER	0	0.002	0.001	22.559	0.000	0.000	0.000	0.000	0.000	0.000
42	A	47	LEU	0	0.016	0.024	17.929	-0.028	-0.028	0.000	0.000	0.000	0.000
43	A	48	ALA	0	0.048	0.015	16.533	-0.057	-0.057	0.000	0.000	0.000	0.000
44	A	49	ALA	0	-0.024	-0.017	16.099	-0.065	-0.065	0.000	0.000	0.000	0.000
45	A	50	THR	0	-0.054	-0.022	17.498	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.030	-0.009	13.904	-0.043	-0.043	0.000	0.000	0.000	0.000
47	A	52	GLY	0	0.054	0.034	11.787	-0.193	-0.193	0.000	0.000	0.000	0.000
48	A	53	ASP	-1	-0.899	-0.960	8.374	-0.870	-0.870	0.000	0.000	0.000	0.000
49	A	54	ARG	1	0.726	0.842	8.072	1.384	1.384	0.000	0.000	0.000	0.000
50	A	55	LEU	0	-0.029	-0.003	10.121	0.146	0.146	0.000	0.000	0.000	0.000
51	A	56	VAL	0	0.010	0.002	11.679	0.021	0.021	0.000	0.000	0.000	0.000
52	A	57	GLU	-1	-0.766	-0.879	14.309	-0.215	-0.215	0.000	0.000	0.000	0.000
53	A	58	THR	0	-0.009	-0.006	18.065	0.028	0.028	0.000	0.000	0.000	0.000
54	A	59	GLU	-1	-0.893	-0.937	20.178	-0.104	-0.104	0.000	0.000	0.000	0.000
55	A	60	LEU	0	0.029	-0.005	23.682	0.014	0.014	0.000	0.000	0.000	0.000
56	A	61	ASP	-1	-0.779	-0.842	26.098	-0.057	-0.057	0.000	0.000	0.000	0.000
57	A	62	LEU	0	0.004	-0.007	25.270	0.008	0.008	0.000	0.000	0.000	0.000
58	A	63	SER	0	-0.061	-0.053	29.200	0.004	0.004	0.000	0.000	0.000	0.000
59	A	64	ASP	-1	-0.823	-0.904	31.637	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	65	THR	0	0.027	-0.012	31.263	0.002	0.002	0.000	0.000	0.000	0.000
61	A	66	ALA	0	0.022	0.027	31.742	0.006	0.006	0.000	0.000	0.000	0.000
62	A	67	ALA	0	0.010	0.003	28.998	0.006	0.006	0.000	0.000	0.000	0.000
63	A	68	VAL	0	-0.032	-0.020	26.915	0.004	0.004	0.000	0.000	0.000	0.000
64	A	69	ALA	0	-0.003	-0.003	26.749	0.008	0.008	0.000	0.000	0.000	0.000
65	A	70	ALA	0	0.002	0.002	27.479	0.011	0.011	0.000	0.000	0.000	0.000
66	A	71	TRP	0	-0.006	-0.015	19.101	0.014	0.014	0.000	0.000	0.000	0.000
67	A	72	LEU	0	-0.068	-0.036	22.573	0.013	0.013	0.000	0.000	0.000	0.000
68	A	73	ALA	0	-0.020	0.001	23.205	0.017	0.017	0.000	0.000	0.000	0.000
69	A	74	GLY	0	0.024	0.027	22.400	0.013	0.013	0.000	0.000	0.000	0.000
70	A	75	GLY	0	-0.004	-0.017	18.449	0.015	0.015	0.000	0.000	0.000	0.000
71	A	76	ALA	0	-0.009	0.003	16.387	0.039	0.039	0.000	0.000	0.000	0.000
72	A	77	LEU	0	0.059	0.026	15.463	0.024	0.024	0.000	0.000	0.000	0.000
73	A	78	ARG	1	0.944	0.959	15.629	-0.175	-0.175	0.000	0.000	0.000	0.000
74	A	79	SER	0	0.001	-0.003	11.419	0.050	0.050	0.000	0.000	0.000	0.000
75	A	80	PHE	0	-0.020	0.006	11.042	0.152	0.152	0.000	0.000	0.000	0.000
76	A	81	VAL	0	-0.006	0.000	11.390	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	82	ASP	-1	-0.856	-0.915	10.509	0.938	0.938	0.000	0.000	0.000	0.000
78	A	83	GLY	0	0.038	0.029	8.387	0.213	0.213	0.000	0.000	0.000	0.000
79	A	84	ALA	0	-0.007	0.018	8.579	-0.062	-0.062	0.000	0.000	0.000	0.000
80	A	85	SER	0	-0.046	-0.024	10.036	0.023	0.023	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.061	-0.026	12.169	0.007	0.007	0.000	0.000	0.000	0.000
82	A	87	VAL	0	0.020	0.019	13.389	-0.048	-0.048	0.000	0.000	0.000	0.000
83	A	88	LEU	0	-0.003	-0.007	15.618	0.022	0.022	0.000	0.000	0.000	0.000
84	A	89	LEU	0	0.003	-0.003	18.385	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	90	PHE	0	0.042	0.023	19.306	0.008	0.008	0.000	0.000	0.000	0.000
86	A	91	ASN	0	-0.003	-0.013	23.495	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	92	ASN	0	-0.027	-0.048	25.720	0.004	0.004	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.046	-0.014	27.442	0.002	0.002	0.000	0.000	0.000	0.000
89	A	94	GLY	0	0.018	-0.008	29.276	0.007	0.007	0.000	0.000	0.000	0.000
90	A	95	VAL	0	-0.071	-0.029	33.066	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	96	VAL	0	0.012	-0.001	36.460	0.003	0.003	0.000	0.000	0.000	0.000
92	A	97	ASP	-1	-0.913	-0.937	39.621	-0.050	-0.050	0.000	0.000	0.000	0.000
93	A	98	PRO	0	-0.028	-0.012	41.226	0.001	0.001	0.000	0.000	0.000	0.000
94	A	99	ILE	0	0.015	0.001	43.074	0.002	0.002	0.000	0.000	0.000	0.000
95	A	100	GLY	0	0.030	0.014	45.952	0.000	0.000	0.000	0.000	0.000	0.000
96	A	101	PRO	0	0.003	-0.004	49.568	0.001	0.001	0.000	0.000	0.000	0.000
97	A	102	LEU	0	0.059	0.008	50.010	0.000	0.000	0.000	0.000	0.000	0.000
98	A	103	ALA	0	-0.018	-0.006	52.116	0.000	0.000	0.000	0.000	0.000	0.000
99	A	104	ALA	0	-0.018	-0.001	51.632	0.000	0.000	0.000	0.000	0.000	0.000
100	A	105	GLN	0	-0.084	-0.041	47.642	0.000	0.000	0.000	0.000	0.000	0.000
101	A	106	ASP	-1	-0.764	-0.884	45.558	-0.025	-0.025	0.000	0.000	0.000	0.000
102	A	107	PRO	0	0.026	-0.001	45.936	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	108	ALA	0	-0.004	0.009	43.441	0.001	0.001	0.000	0.000	0.000	0.000
104	A	109	LEU	0	-0.015	-0.014	41.282	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	110	VAL	0	0.003	0.004	41.083	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	111	ALA	0	-0.008	0.001	41.172	0.000	0.000	0.000	0.000	0.000	0.000
107	A	112	ARG	1	0.870	0.915	33.249	0.049	0.049	0.000	0.000	0.000	0.000
108	A	113	ALA	0	0.040	0.019	36.482	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	114	VAL	0	-0.007	-0.012	36.780	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	115	ALA	0	-0.014	-0.003	34.787	0.001	0.001	0.000	0.000	0.000	0.000
111	A	116	LEU	0	-0.022	-0.013	30.540	0.000	0.000	0.000	0.000	0.000	0.000
112	A	117	ASN	0	-0.039	-0.034	31.882	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	118	VAL	0	-0.006	-0.003	33.692	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	119	ALA	0	0.001	0.015	32.562	0.003	0.003	0.000	0.000	0.000	0.000
115	A	120	ALA	0	0.060	0.031	28.525	0.005	0.005	0.000	0.000	0.000	0.000
116	A	121	PRO	0	0.003	0.005	27.858	0.004	0.004	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.006	0.018	27.884	0.003	0.003	0.000	0.000	0.000	0.000
118	A	123	MET	0	-0.043	-0.012	28.365	0.006	0.006	0.000	0.000	0.000	0.000
119	A	124	LEU	0	-0.004	-0.005	22.902	0.010	0.010	0.000	0.000	0.000	0.000
120	A	125	SER	0	-0.037	-0.047	23.784	0.005	0.005	0.000	0.000	0.000	0.000
121	A	126	ALA	0	-0.024	0.003	24.882	0.007	0.007	0.000	0.000	0.000	0.000
122	A	127	ALA	0	0.040	0.006	23.373	0.013	0.013	0.000	0.000	0.000	0.000
123	A	128	LEU	0	-0.007	-0.005	18.018	0.020	0.020	0.000	0.000	0.000	0.000
124	A	129	VAL	0	0.005	-0.002	20.140	0.026	0.026	0.000	0.000	0.000	0.000
125	A	130	GLN	0	-0.061	-0.025	22.151	0.007	0.007	0.000	0.000	0.000	0.000
126	A	131	ALA	0	-0.030	-0.002	18.367	0.016	0.016	0.000	0.000	0.000	0.000
127	A	132	ALA	0	-0.002	-0.004	16.463	0.050	0.050	0.000	0.000	0.000	0.000
128	A	133	ALA	0	0.033	0.029	15.877	-0.028	-0.028	0.000	0.000	0.000	0.000
129	A	134	ALA	0	-0.021	0.003	16.916	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	135	PRO	0	0.002	-0.020	14.123	0.046	0.046	0.000	0.000	0.000	0.000
131	A	136	THR	0	-0.040	-0.021	13.044	-0.031	-0.031	0.000	0.000	0.000	0.000
132	A	137	GLU	-1	-0.708	-0.822	15.470	-0.030	-0.030	0.000	0.000	0.000	0.000
133	A	138	CYS	0	-0.025	-0.004	17.020	0.001	0.001	0.000	0.000	0.000	0.000
134	A	139	ARG	1	0.835	0.888	19.664	0.064	0.064	0.000	0.000	0.000	0.000
135	A	140	VAL	0	0.040	0.025	21.503	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	141	LEU	0	-0.019	-0.010	24.050	0.001	0.001	0.000	0.000	0.000	0.000
137	A	142	HIS	0	0.011	-0.004	25.993	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	143	VAL	0	0.005	0.020	27.495	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	144	SER	0	0.023	-0.002	30.175	0.005	0.005	0.000	0.000	0.000	0.000
140	A	145	SER	0	0.031	-0.014	33.856	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	146	GLY	0	0.049	0.027	36.968	0.003	0.003	0.000	0.000	0.000	0.000
142	A	147	ALA	0	0.020	-0.003	40.125	0.004	0.004	0.000	0.000	0.000	0.000
143	A	148	ALA	0	-0.014	0.001	37.775	0.003	0.003	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.768	0.851	35.085	0.047	0.047	0.000	0.000	0.000	0.000
145	A	150	ASN	0	-0.032	-0.005	42.385	0.003	0.003	0.000	0.000	0.000	0.000
146	A	151	ALA	0	0.036	0.020	44.722	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	152	TYR	0	0.034	0.002	43.325	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	153	ALA	0	0.033	0.009	48.049	0.001	0.001	0.000	0.000	0.000	0.000
149	A	154	GLY	0	0.000	0.007	49.080	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	155	TRP	0	0.056	0.018	40.311	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	156	SER	0	0.008	0.011	44.042	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	157	VAL	0	0.083	0.049	41.086	0.001	0.001	0.000	0.000	0.000	0.000
153	A	158	TYR	0	0.035	0.030	35.411	0.000	0.000	0.000	0.000	0.000	0.000
154	A	159	CYS	0	-0.042	-0.007	39.726	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	160	ALA	0	0.015	0.013	41.075	0.000	0.000	0.000	0.000	0.000	0.000
156	A	161	THR	0	-0.020	-0.028	37.256	0.000	0.000	0.000	0.000	0.000	0.000
157	A	162	LYS	1	0.903	0.951	32.149	0.062	0.062	0.000	0.000	0.000	0.000
158	A	163	ALA	0	0.018	0.007	36.603	0.000	0.000	0.000	0.000	0.000	0.000
159	A	164	ALA	0	-0.031	-0.005	37.467	0.003	0.003	0.000	0.000	0.000	0.000
160	A	165	LEU	0	-0.019	-0.003	31.415	0.003	0.003	0.000	0.000	0.000	0.000
161	A	166	ASP	-1	-0.766	-0.828	33.759	-0.037	-0.037	0.000	0.000	0.000	0.000
162	A	167	HIS	0	0.016	0.008	35.798	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	168	HIS	0	0.060	0.045	29.527	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	169	ALA	0	0.007	-0.005	31.587	0.004	0.004	0.000	0.000	0.000	0.000
165	A	170	ARG	1	0.837	0.908	32.531	0.024	0.024	0.000	0.000	0.000	0.000
166	A	171	ALA	0	-0.003	0.011	35.449	0.002	0.002	0.000	0.000	0.000	0.000
167	A	172	VAL	0	0.048	0.019	28.993	0.003	0.003	0.000	0.000	0.000	0.000
168	A	173	ALA	0	-0.058	-0.029	31.203	0.004	0.004	0.000	0.000	0.000	0.000
169	A	174	LEU	0	-0.049	-0.020	32.231	0.001	0.001	0.000	0.000	0.000	0.000
170	A	175	ASP	-1	-0.892	-0.929	31.380	0.032	0.032	0.000	0.000	0.000	0.000
171	A	176	ALA	0	-0.019	-0.007	31.143	0.000	0.000	0.000	0.000	0.000	0.000
172	A	177	ASN	0	-0.069	-0.043	26.245	0.012	0.012	0.000	0.000	0.000	0.000
173	A	178	ARG	1	0.822	0.898	18.543	-0.152	-0.152	0.000	0.000	0.000	0.000
174	A	179	ALA	0	0.009	-0.007	20.697	0.003	0.003	0.000	0.000	0.000	0.000
175	A	180	LEU	0	-0.015	0.010	21.485	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	181	ARG	1	0.840	0.909	22.167	0.005	0.005	0.000	0.000	0.000	0.000
177	A	182	ILE	0	0.019	0.013	24.673	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	183	CYS	0	-0.033	-0.004	27.293	0.001	0.001	0.000	0.000	0.000	0.000
179	A	184	SER	0	0.020	-0.016	29.100	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	185	VAL	0	0.017	0.001	29.029	0.003	0.003	0.000	0.000	0.000	0.000
181	A	186	ALA	0	-0.012	0.008	31.820	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	187	PRO	0	-0.017	-0.004	30.635	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	188	GLY	0	0.010	0.006	32.438	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	189	VAL	0	-0.020	-0.002	32.273	0.001	0.001	0.000	0.000	0.000	0.000
185	A	190	VAL	0	0.002	0.002	34.865	0.003	0.003	0.000	0.000	0.000	0.000
186	A	222	SER	0	-0.034	-0.017	57.531	0.000	0.000	0.000	0.000	0.000	0.000
187	A	223	THR	0	-0.031	-0.047	58.000	0.000	0.000	0.000	0.000	0.000	0.000
188	A	224	PRO	0	0.037	0.003	57.041	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	225	ASP	-1	-0.846	-0.923	58.943	0.005	0.005	0.000	0.000	0.000	0.000
190	A	226	GLU	-1	-0.887	-0.928	61.747	0.004	0.004	0.000	0.000	0.000	0.000
191	A	227	ALA	0	0.020	0.014	57.401	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	228	ALA	0	0.025	0.009	59.525	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	229	ARG	1	0.926	0.971	60.996	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	230	HIS	0	0.031	0.026	61.164	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	231	LEU	0	0.016	-0.001	56.232	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	232	ILE	0	-0.005	-0.003	60.436	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	233	ARG	1	0.869	0.930	63.238	0.001	0.001	0.000	0.000	0.000	0.000
198	A	234	TYR	0	0.015	0.012	57.951	0.000	0.000	0.000	0.000	0.000	0.000
199	A	235	ALA	0	0.017	0.001	60.716	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	236	LEU	0	-0.053	-0.017	62.298	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	237	SER	0	-0.055	-0.023	64.466	0.000	0.000	0.000	0.000	0.000	0.000
202	A	238	ASP	-1	-0.888	-0.958	65.745	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	239	ALA	0	-0.026	-0.011	64.410	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	240	PHE	0	-0.051	-0.015	57.945	0.000	0.000	0.000	0.000	0.000	0.000
205	A	241	GLY	0	-0.017	-0.009	58.207	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	242	ALA	0	-0.045	-0.021	58.908	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	243	GLU	-1	-0.886	-0.942	56.427	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	244	PRO	0	-0.073	-0.029	52.401	0.001	0.001	0.000	0.000	0.000	0.000
209	A	245	THR	0	-0.052	-0.030	49.923	0.000	0.000	0.000	0.000	0.000	0.000
210	A	246	ALA	0	0.018	0.009	53.222	0.000	0.000	0.000	0.000	0.000	0.000
211	A	247	ASP	-1	-0.794	-0.880	53.643	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	248	VAL	0	0.031	0.001	55.703	0.000	0.000	0.000	0.000	0.000	0.000
213	A	249	ARG	1	0.804	0.878	51.417	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	250	ASN	0	-0.017	-0.003	55.935	0.001	0.001	0.000	0.000	0.000	0.000
215	A	251	LEU	0	-0.024	0.004	59.912	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	252	PRO	0	-0.023	-0.002	62.706	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:6:CYS)