FMO DATABASE

FMODB ID: R9M28

Calculation Name: 3I4T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3I4T

Chain ID: A

ChEMBL ID:

UniProt ID: C4LWZ7

Base Structure: X-ray

Registration Date: 2023-06-22

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	252
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3255215.348035
FMO2-HF: Nuclear repulsion	3152454.330056
FMO2-HF: Total energy	-102761.017979
FMO2-MP2: Total energy	-103052.710068

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:-1:GLY)

Summations of interaction energy for fragment #1(A:-1:GLY)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-4.175	-2.718	-0.012	-0.921	-0.523	0.004

Interaction energy analysis for fragmet #1(A:-1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : 0.000

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	1	MET	0	0.025	0.019	3.812	-1.017	0.499	-0.011	-0.904	-0.601	0.004
4	A	2	LEU	0	0.005	0.016	6.755	0.439	0.439	0.000	0.000	0.000	0.000
5	A	3	TYR	0	-0.005	-0.013	7.106	0.437	0.437	0.000	0.000	0.000	0.000
6	A	4	ILE	0	-0.018	-0.006	12.289	0.139	0.139	0.000	0.000	0.000	0.000
7	A	5	ILE	0	0.000	-0.016	13.982	0.015	0.015	0.000	0.000	0.000	0.000
8	A	6	GLY	0	0.007	0.018	17.808	0.037	0.037	0.000	0.000	0.000	0.000
9	A	7	LEU	0	-0.014	-0.021	20.855	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	8	GLY	0	0.035	0.041	23.389	0.020	0.020	0.000	0.000	0.000	0.000
11	A	9	LEU	0	-0.057	-0.060	26.567	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	10	TYR	0	0.040	0.031	29.965	0.014	0.014	0.000	0.000	0.000	0.000
13	A	11	ASP	-1	-0.810	-0.895	29.840	-0.204	-0.204	0.000	0.000	0.000	0.000
14	A	12	GLU	-1	-0.900	-0.970	25.761	-0.231	-0.231	0.000	0.000	0.000	0.000
15	A	13	LYS	1	0.837	0.916	25.332	0.160	0.160	0.000	0.000	0.000	0.000
16	A	14	ASP	-1	-0.806	-0.893	26.780	-0.226	-0.226	0.000	0.000	0.000	0.000
17	A	15	ILE	0	-0.044	0.021	18.942	-0.028	-0.028	0.000	0.000	0.000	0.000
18	A	16	THR	0	0.024	0.008	19.805	0.004	0.004	0.000	0.000	0.000	0.000
19	A	17	VAL	0	0.054	0.013	19.130	-0.029	-0.029	0.000	0.000	0.000	0.000
20	A	18	ARG	1	0.980	0.988	14.863	0.495	0.495	0.000	0.000	0.000	0.000
21	A	19	GLY	0	0.037	0.013	15.359	-0.088	-0.088	0.000	0.000	0.000	0.000
22	A	20	LEU	0	0.016	0.006	16.252	-0.059	-0.059	0.000	0.000	0.000	0.000
23	A	21	GLU	-1	-0.945	-0.983	13.877	-0.470	-0.470	0.000	0.000	0.000	0.000
24	A	22	ALA	0	-0.017	-0.002	11.498	-0.072	-0.072	0.000	0.000	0.000	0.000
25	A	23	VAL	0	0.016	0.005	11.946	-0.122	-0.122	0.000	0.000	0.000	0.000
26	A	24	LYS	1	0.920	0.951	13.890	0.318	0.318	0.000	0.000	0.000	0.000
27	A	25	SER	0	-0.088	-0.033	9.115	-0.061	-0.061	0.000	0.000	0.000	0.000
28	A	26	CYS	0	-0.045	0.001	9.260	-0.264	-0.264	0.000	0.000	0.000	0.000
29	A	27	ASP	-1	-0.894	-0.955	8.597	-1.120	-1.120	0.000	0.000	0.000	0.000
30	A	28	LEU	0	-0.068	-0.039	11.622	0.202	0.202	0.000	0.000	0.000	0.000
31	A	29	VAL	0	0.035	0.018	13.691	-0.131	-0.131	0.000	0.000	0.000	0.000
32	A	30	PHE	0	0.025	0.006	15.244	0.085	0.085	0.000	0.000	0.000	0.000
33	A	31	LEU	0	0.015	0.007	18.872	-0.035	-0.035	0.000	0.000	0.000	0.000
34	A	32	GLU	-1	-0.841	-0.926	21.963	-0.330	-0.330	0.000	0.000	0.000	0.000
35	A	33	HIS	0	0.072	0.063	23.863	0.001	0.001	0.000	0.000	0.000	0.000
36	A	34	TYR	0	-0.037	-0.024	27.197	0.017	0.017	0.000	0.000	0.000	0.000
37	A	35	THR	0	-0.033	-0.085	23.952	0.013	0.013	0.000	0.000	0.000	0.000
38	A	36	ALA	0	-0.038	-0.011	27.424	0.006	0.006	0.000	0.000	0.000	0.000
39	A	37	ILE	0	-0.075	-0.025	30.357	0.013	0.013	0.000	0.000	0.000	0.000
40	A	38	LEU	0	-0.014	-0.004	26.337	0.005	0.005	0.000	0.000	0.000	0.000
41	A	39	GLN	0	-0.029	-0.015	30.749	0.012	0.012	0.000	0.000	0.000	0.000
42	A	40	CYS	0	-0.035	-0.008	27.583	0.001	0.001	0.000	0.000	0.000	0.000
43	A	41	ASP	-1	-0.898	-0.946	31.109	-0.170	-0.170	0.000	0.000	0.000	0.000
44	A	42	VAL	0	0.030	-0.005	25.995	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	43	ALA	0	0.015	0.004	26.755	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	44	LYS	1	0.965	0.976	27.734	0.150	0.150	0.000	0.000	0.000	0.000
47	A	45	LEU	0	0.036	0.027	23.679	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	46	GLU	-1	-0.801	-0.903	22.897	-0.289	-0.289	0.000	0.000	0.000	0.000
49	A	47	GLU	-1	-0.991	-0.992	22.908	-0.180	-0.180	0.000	0.000	0.000	0.000
50	A	48	PHE	0	-0.033	0.001	23.320	0.010	0.010	0.000	0.000	0.000	0.000
51	A	49	TYR	0	-0.022	-0.032	19.222	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	50	GLY	0	-0.038	-0.013	19.461	-0.020	-0.020	0.000	0.000	0.000	0.000
53	A	51	LYS	1	0.848	0.938	13.634	0.615	0.615	0.000	0.000	0.000	0.000
54	A	52	LYS	1	0.846	0.932	19.580	0.255	0.255	0.000	0.000	0.000	0.000
55	A	53	VAL	0	-0.002	-0.012	19.179	-0.055	-0.055	0.000	0.000	0.000	0.000
56	A	54	ILE	0	-0.040	-0.016	18.439	0.041	0.041	0.000	0.000	0.000	0.000
57	A	55	ILE	0	0.018	0.013	21.784	-0.030	-0.030	0.000	0.000	0.000	0.000
58	A	56	GLY	0	0.003	0.009	23.659	0.019	0.019	0.000	0.000	0.000	0.000
59	A	64	GLU	-1	-0.989	-1.005	24.520	-0.267	-0.267	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.027	0.010	21.410	0.004	0.004	0.000	0.000	0.000	0.000
61	A	66	ASP	-1	-0.891	-0.938	18.946	-0.351	-0.351	0.000	0.000	0.000	0.000
62	A	67	GLN	0	-0.017	-0.028	17.533	-0.049	-0.049	0.000	0.000	0.000	0.000
63	A	68	ILE	0	-0.013	0.001	15.276	-0.037	-0.037	0.000	0.000	0.000	0.000
64	A	69	LEU	0	0.009	-0.018	13.763	-0.126	-0.126	0.000	0.000	0.000	0.000
65	A	70	GLU	-1	-0.805	-0.893	12.881	-0.482	-0.482	0.000	0.000	0.000	0.000
66	A	71	PRO	0	-0.065	-0.026	12.052	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	72	ALA	0	0.065	0.045	9.450	-0.110	-0.110	0.000	0.000	0.000	0.000
68	A	73	LYS	1	0.858	0.955	8.244	-0.053	-0.053	0.000	0.000	0.000	0.000
69	A	74	THR	0	-0.105	-0.063	6.486	0.193	0.193	0.000	0.000	0.000	0.000
70	A	75	LYS	1	0.939	0.976	5.398	0.465	0.465	0.000	0.000	0.000	0.000
71	A	76	ASN	0	0.045	0.027	4.056	-0.965	-1.024	-0.001	-0.017	0.078	0.000
72	A	77	VAL	0	-0.013	0.004	7.555	0.608	0.608	0.000	0.000	0.000	0.000
73	A	78	ALA	0	0.049	0.012	11.197	-0.120	-0.120	0.000	0.000	0.000	0.000
74	A	79	LEU	0	-0.062	-0.023	13.678	0.112	0.112	0.000	0.000	0.000	0.000
75	A	80	LEU	0	-0.027	-0.012	17.001	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	81	VAL	0	0.007	-0.008	19.727	0.039	0.039	0.000	0.000	0.000	0.000
77	A	82	VAL	0	0.057	0.040	22.742	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	83	GLY	0	-0.046	-0.009	26.073	0.001	0.001	0.000	0.000	0.000	0.000
79	A	84	ASP	-1	-0.772	-0.907	23.142	-0.398	-0.398	0.000	0.000	0.000	0.000
80	A	85	VAL	0	-0.003	0.003	18.845	0.016	0.016	0.000	0.000	0.000	0.000
81	A	86	TYR	0	0.004	-0.003	18.878	0.001	0.001	0.000	0.000	0.000	0.000
82	A	87	GLY	0	-0.003	-0.010	24.114	0.023	0.023	0.000	0.000	0.000	0.000
83	A	88	ALA	0	0.014	0.017	25.774	0.019	0.019	0.000	0.000	0.000	0.000
84	A	89	THR	0	-0.079	-0.030	26.049	0.022	0.022	0.000	0.000	0.000	0.000
85	A	90	THR	0	0.083	0.026	26.302	0.003	0.003	0.000	0.000	0.000	0.000
86	A	91	HIS	1	0.795	0.883	21.308	0.392	0.392	0.000	0.000	0.000	0.000
87	A	92	SER	0	0.047	0.018	21.349	-0.048	-0.048	0.000	0.000	0.000	0.000
88	A	93	ASP	-1	-0.843	-0.909	22.003	-0.316	-0.316	0.000	0.000	0.000	0.000
89	A	94	ILE	0	-0.007	0.002	16.966	0.000	0.000	0.000	0.000	0.000	0.000
90	A	95	PHE	0	0.045	0.026	16.860	-0.046	-0.046	0.000	0.000	0.000	0.000
91	A	96	VAL	0	0.035	0.026	17.166	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	97	ARG	1	0.857	0.902	18.249	0.375	0.375	0.000	0.000	0.000	0.000
93	A	98	CYS	0	0.005	0.009	13.349	-0.030	-0.030	0.000	0.000	0.000	0.000
94	A	99	GLN	0	0.002	0.002	13.723	0.011	0.011	0.000	0.000	0.000	0.000
95	A	100	LYS	1	0.878	0.934	15.480	0.293	0.293	0.000	0.000	0.000	0.000
96	A	101	MET	0	-0.050	-0.014	13.837	0.053	0.053	0.000	0.000	0.000	0.000
97	A	102	GLY	0	-0.009	0.016	11.609	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	103	ILE	0	-0.036	-0.017	8.833	-0.099	-0.099	0.000	0.000	0.000	0.000
99	A	104	GLU	-1	-0.912	-0.958	5.938	-2.209	-2.209	0.000	0.000	0.000	0.000
100	A	105	VAL	0	-0.008	-0.013	9.051	-0.190	-0.190	0.000	0.000	0.000	0.000
101	A	106	LYS	1	0.918	0.969	10.094	1.037	1.037	0.000	0.000	0.000	0.000
102	A	107	VAL	0	-0.019	-0.007	11.969	0.012	0.012	0.000	0.000	0.000	0.000
103	A	108	ILE	0	-0.062	-0.035	13.479	0.010	0.010	0.000	0.000	0.000	0.000
104	A	109	HIS	0	0.002	-0.003	17.144	0.008	0.008	0.000	0.000	0.000	0.000
105	A	110	ASN	0	-0.085	-0.056	20.853	0.025	0.025	0.000	0.000	0.000	0.000
106	A	111	ALA	0	-0.003	-0.005	23.963	0.012	0.012	0.000	0.000	0.000	0.000
107	A	112	SER	0	0.039	0.013	27.234	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	113	ILE	0	0.043	0.015	29.258	0.013	0.013	0.000	0.000	0.000	0.000
109	A	114	MET	0	0.017	-0.005	31.369	0.013	0.013	0.000	0.000	0.000	0.000
110	A	115	ASN	0	0.027	0.015	29.740	0.002	0.002	0.000	0.000	0.000	0.000
111	A	116	ALA	0	0.025	0.010	32.937	0.012	0.012	0.000	0.000	0.000	0.000
112	A	117	ILE	0	0.029	0.016	34.582	0.009	0.009	0.000	0.000	0.000	0.000
113	A	118	GLY	0	0.030	0.024	37.027	0.009	0.009	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.114	-0.049	38.412	0.008	0.008	0.000	0.000	0.000	0.000
115	A	120	SER	0	-0.008	-0.020	40.426	0.008	0.008	0.000	0.000	0.000	0.000
116	A	121	GLY	0	0.026	0.005	42.659	0.006	0.006	0.000	0.000	0.000	0.000
117	A	122	LEU	0	-0.042	-0.015	42.969	0.004	0.004	0.000	0.000	0.000	0.000
118	A	123	GLN	0	-0.001	-0.005	40.689	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	124	LEU	0	0.043	-0.005	35.228	0.000	0.000	0.000	0.000	0.000	0.000
120	A	125	TYR	0	-0.071	-0.037	35.788	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	126	ARG	1	0.824	0.918	39.400	0.090	0.090	0.000	0.000	0.000	0.000
122	A	127	PHE	0	-0.028	0.002	38.607	0.003	0.003	0.000	0.000	0.000	0.000
123	A	128	GLY	0	0.068	0.039	39.395	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	129	GLN	0	-0.090	-0.045	37.870	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	130	THR	0	0.018	0.002	34.982	0.008	0.008	0.000	0.000	0.000	0.000
126	A	131	VAL	0	-0.057	-0.021	37.644	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	132	SER	0	-0.021	-0.012	36.592	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	133	VAL	0	0.007	0.011	39.032	0.005	0.005	0.000	0.000	0.000	0.000
129	A	134	CYS	0	0.000	-0.007	38.836	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	135	PHE	0	-0.005	-0.010	40.361	0.008	0.008	0.000	0.000	0.000	0.000
131	A	136	TRP	0	-0.040	-0.014	43.348	0.000	0.000	0.000	0.000	0.000	0.000
132	A	137	SER	0	-0.019	-0.019	44.925	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	138	GLU	-1	-0.930	-0.964	46.975	-0.080	-0.080	0.000	0.000	0.000	0.000
134	A	139	HIS	0	0.001	0.001	49.782	0.001	0.001	0.000	0.000	0.000	0.000
135	A	140	TRP	0	-0.056	-0.020	41.315	0.002	0.002	0.000	0.000	0.000	0.000
136	A	141	ARG	1	0.980	0.983	46.984	0.074	0.074	0.000	0.000	0.000	0.000
137	A	142	PRO	0	-0.022	0.015	43.033	0.002	0.002	0.000	0.000	0.000	0.000
138	A	143	SER	0	0.100	0.035	45.791	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	144	SER	0	0.020	-0.012	42.391	0.004	0.004	0.000	0.000	0.000	0.000
140	A	145	TYR	0	-0.039	-0.031	42.344	0.001	0.001	0.000	0.000	0.000	0.000
141	A	146	TYR	0	0.004	-0.016	43.651	0.001	0.001	0.000	0.000	0.000	0.000
142	A	147	PRO	0	0.002	0.000	45.708	0.002	0.002	0.000	0.000	0.000	0.000
143	A	148	LYS	1	0.949	0.963	38.772	0.130	0.130	0.000	0.000	0.000	0.000
144	A	149	ILE	0	0.028	0.026	44.632	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	150	LYS	1	0.886	0.946	46.148	0.075	0.075	0.000	0.000	0.000	0.000
146	A	151	ILE	0	-0.008	0.008	44.866	0.003	0.003	0.000	0.000	0.000	0.000
147	A	152	ASN	0	0.005	-0.007	41.742	0.003	0.003	0.000	0.000	0.000	0.000
148	A	153	ARG	1	0.884	0.940	45.802	0.084	0.084	0.000	0.000	0.000	0.000
149	A	154	ASP	-1	-0.851	-0.922	49.221	-0.072	-0.072	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.129	-0.077	47.045	0.005	0.005	0.000	0.000	0.000	0.000
151	A	156	ASN	0	-0.042	-0.037	47.858	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	157	MET	0	-0.025	-0.006	43.164	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	158	HIS	0	0.008	0.016	42.816	0.003	0.003	0.000	0.000	0.000	0.000
154	A	159	THR	0	0.004	0.008	41.785	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	160	LEU	0	0.007	0.019	35.644	0.002	0.002	0.000	0.000	0.000	0.000
156	A	161	VAL	0	-0.008	-0.016	39.591	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	162	LEU	0	-0.012	-0.013	33.891	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	163	LEU	0	0.016	-0.008	38.034	0.007	0.007	0.000	0.000	0.000	0.000
159	A	164	ASP	-1	-0.788	-0.892	37.225	-0.161	-0.161	0.000	0.000	0.000	0.000
160	A	165	ILE	0	-0.042	-0.024	33.304	0.001	0.001	0.000	0.000	0.000	0.000
161	A	166	LYS	1	0.773	0.886	35.290	0.123	0.123	0.000	0.000	0.000	0.000
162	A	167	VAL	0	0.027	-0.002	32.072	0.000	0.000	0.000	0.000	0.000	0.000
163	A	168	LYS	1	0.836	0.897	35.314	0.141	0.141	0.000	0.000	0.000	0.000
164	A	169	GLU	-1	-0.868	-0.900	37.454	-0.114	-0.114	0.000	0.000	0.000	0.000
165	A	183	GLU	-1	-0.772	-0.871	37.094	-0.140	-0.140	0.000	0.000	0.000	0.000
166	A	184	PRO	0	-0.019	-0.010	37.530	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	185	PRO	0	0.004	-0.011	34.202	0.004	0.004	0.000	0.000	0.000	0.000
168	A	186	ARG	1	0.939	0.987	36.993	0.124	0.124	0.000	0.000	0.000	0.000
169	A	187	TYR	0	0.044	0.001	33.520	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	188	MET	0	-0.056	-0.008	39.478	0.007	0.007	0.000	0.000	0.000	0.000
171	A	189	THR	0	0.022	0.011	41.445	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	190	ILE	0	0.026	0.002	43.467	0.001	0.001	0.000	0.000	0.000	0.000
173	A	191	ASN	0	-0.058	-0.051	45.638	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	192	GLN	0	0.068	0.023	45.343	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	193	CYS	0	-0.042	0.000	44.147	0.002	0.002	0.000	0.000	0.000	0.000
176	A	194	ILE	0	-0.020	-0.018	46.530	0.002	0.002	0.000	0.000	0.000	0.000
177	A	195	GLU	-1	-0.947	-0.969	49.751	-0.081	-0.081	0.000	0.000	0.000	0.000
178	A	196	GLN	0	0.060	0.039	45.493	0.002	0.002	0.000	0.000	0.000	0.000
179	A	197	LEU	0	-0.018	-0.009	46.303	0.002	0.002	0.000	0.000	0.000	0.000
180	A	198	LEU	0	0.025	0.022	50.218	0.003	0.003	0.000	0.000	0.000	0.000
181	A	199	GLU	-1	-0.906	-0.952	52.965	-0.074	-0.074	0.000	0.000	0.000	0.000
182	A	200	VAL	0	0.030	0.009	49.331	0.002	0.002	0.000	0.000	0.000	0.000
183	A	201	GLU	-1	-0.761	-0.849	52.718	-0.070	-0.070	0.000	0.000	0.000	0.000
184	A	202	LYS	1	0.941	0.980	54.798	0.064	0.064	0.000	0.000	0.000	0.000
185	A	203	GLU	-1	-0.979	-0.996	54.413	-0.070	-0.070	0.000	0.000	0.000	0.000
186	A	204	GLN	0	-0.065	-0.035	50.786	0.003	0.003	0.000	0.000	0.000	0.000
187	A	205	HIS	1	0.803	0.919	55.864	0.062	0.062	0.000	0.000	0.000	0.000
188	A	206	LEU	0	-0.047	-0.038	52.945	0.002	0.002	0.000	0.000	0.000	0.000
189	A	207	GLY	0	-0.011	0.006	56.452	0.001	0.001	0.000	0.000	0.000	0.000
190	A	208	VAL	0	-0.064	-0.016	50.037	0.000	0.000	0.000	0.000	0.000	0.000
191	A	209	TYR	0	-0.067	-0.070	49.487	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	210	ASP	-1	-0.864	-0.949	53.795	-0.064	-0.064	0.000	0.000	0.000	0.000
193	A	211	GLU	-1	-0.901	-0.950	55.627	-0.065	-0.065	0.000	0.000	0.000	0.000
194	A	212	ASP	-1	-0.888	-0.955	56.770	-0.063	-0.063	0.000	0.000	0.000	0.000
195	A	213	THR	0	-0.037	-0.021	52.042	0.000	0.000	0.000	0.000	0.000	0.000
196	A	214	MET	0	-0.063	-0.022	52.986	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	215	VAL	0	0.004	-0.001	48.154	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	216	VAL	0	0.019	0.001	44.874	0.003	0.003	0.000	0.000	0.000	0.000
199	A	217	GLY	0	-0.002	0.019	45.117	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	218	MET	0	-0.030	-0.025	40.172	0.001	0.001	0.000	0.000	0.000	0.000
201	A	219	ALA	0	0.034	0.010	40.612	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	220	ARG	1	0.813	0.892	37.117	0.131	0.131	0.000	0.000	0.000	0.000
203	A	221	VAL	0	0.007	-0.011	35.488	0.001	0.001	0.000	0.000	0.000	0.000
204	A	222	ALA	0	-0.020	-0.021	33.245	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	223	CYS	0	-0.033	0.020	34.207	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	224	ALA	0	0.021	0.009	36.019	0.007	0.007	0.000	0.000	0.000	0.000
207	A	225	ASP	-1	-0.893	-0.946	38.540	-0.128	-0.128	0.000	0.000	0.000	0.000
208	A	226	GLN	0	0.031	0.029	38.592	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	227	LYS	1	0.903	0.955	40.726	0.102	0.102	0.000	0.000	0.000	0.000
210	A	228	ILE	0	-0.008	-0.008	41.701	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	229	VAL	0	-0.035	-0.008	45.216	0.005	0.005	0.000	0.000	0.000	0.000
212	A	230	TYR	0	0.037	0.010	48.325	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	231	GLY	0	0.024	-0.019	50.339	0.004	0.004	0.000	0.000	0.000	0.000
214	A	232	LYS	1	0.957	1.001	52.513	0.061	0.061	0.000	0.000	0.000	0.000
215	A	233	MET	0	0.016	0.022	49.750	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	234	LYS	1	0.961	0.978	53.585	0.060	0.060	0.000	0.000	0.000	0.000
217	A	235	ASP	-1	-0.942	-0.970	55.652	-0.067	-0.067	0.000	0.000	0.000	0.000
218	A	236	LEU	0	-0.050	-0.038	48.867	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	237	LEU	0	-0.002	0.011	51.234	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	238	HIS	0	-0.005	0.012	52.572	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	239	TYR	0	-0.038	-0.006	49.043	0.001	0.001	0.000	0.000	0.000	0.000
222	A	240	ASP	-1	-0.862	-0.914	48.704	-0.097	-0.097	0.000	0.000	0.000	0.000
223	A	241	PHE	0	0.013	-0.011	44.874	0.000	0.000	0.000	0.000	0.000	0.000
224	A	242	GLY	0	0.017	0.026	44.635	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	243	ALA	0	0.006	0.001	40.129	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	244	PRO	0	-0.013	0.026	37.624	0.000	0.000	0.000	0.000	0.000	0.000
227	A	245	MET	0	0.039	0.012	32.126	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	246	HIS	0	0.022	-0.005	37.300	0.006	0.006	0.000	0.000	0.000	0.000
229	A	247	CYS	0	-0.066	-0.024	37.830	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	248	LEU	0	0.040	0.020	40.427	0.005	0.005	0.000	0.000	0.000	0.000
231	A	249	LEU	0	-0.004	-0.007	40.184	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	250	ILE	0	0.000	-0.005	43.809	0.006	0.006	0.000	0.000	0.000	0.000
233	A	251	PRO	0	0.003	0.008	46.041	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	252	ALA	0	0.028	0.008	47.403	0.002	0.002	0.000	0.000	0.000	0.000
235	A	253	PRO	0	-0.057	-0.031	48.847	0.001	0.001	0.000	0.000	0.000	0.000
236	A	254	GLN	0	-0.004	0.028	50.991	0.001	0.001	0.000	0.000	0.000	0.000
237	A	255	VAL	0	-0.015	-0.002	49.179	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	256	ASP	-1	-0.871	-0.942	48.344	-0.077	-0.077	0.000	0.000	0.000	0.000
239	A	257	ASP	-1	-0.850	-0.940	51.115	-0.065	-0.065	0.000	0.000	0.000	0.000
240	A	258	PRO	0	-0.014	-0.012	48.590	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	259	GLU	-1	-0.756	-0.864	45.664	-0.097	-0.097	0.000	0.000	0.000	0.000
242	A	260	LEU	0	-0.030	-0.027	48.474	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	261	ASP	-1	-0.901	-0.945	51.238	-0.069	-0.069	0.000	0.000	0.000	0.000
244	A	262	GLN	0	-0.076	-0.036	46.071	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	263	LEU	0	0.016	0.002	46.628	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	264	GLU	-1	-0.872	-0.928	49.351	-0.069	-0.069	0.000	0.000	0.000	0.000
247	A	265	TYR	0	-0.047	-0.018	49.109	0.002	0.002	0.000	0.000	0.000	0.000
248	A	266	PHE	0	-0.059	-0.031	45.066	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	267	LYS	1	0.862	0.959	50.071	0.068	0.068	0.000	0.000	0.000	0.000
250	A	268	TYR	0	0.023	0.010	53.407	0.000	0.000	0.000	0.000	0.000	0.000
251	A	269	LYS	1	0.864	0.925	54.248	0.076	0.076	0.000	0.000	0.000	0.000
252	A	270	PRO	0	0.000	0.017	56.403	-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:-1:GLY)