FMO DATABASE

FMODB ID: K36K3

Calculation Name: 4TW1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4TW1

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	281
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3644371.026186
FMO2-HF: Nuclear repulsion	3531132.598725
FMO2-HF: Total energy	-113238.427461
FMO2-MP2: Total energy	-113572.22989

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:16:GLY)

Summations of interaction energy for fragment #1(A:16: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.
1.4	3.141	0.022	-0.874	-0.889	0

Interaction energy analysis for fragmet #1(A:16:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.025

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].
3	A	18	THR	0	-0.012	0.016	3.104	0.539	2.355	0.023	-0.867	-0.972
4	A	19	LYS	1	0.916	0.963	5.149	0.147	0.072	-0.001	-0.007	0.083
5	A	20	MET	0	-0.008	-0.003	7.973	0.246	0.246	0.000	0.000	0.000
6	A	21	TYR	0	-0.061	-0.042	10.255	-0.050	-0.050	0.000	0.000	0.000
7	A	22	THR	0	0.068	0.043	13.802	0.040	0.040	0.000	0.000	0.000
8	A	23	ARG	1	0.855	0.929	16.135	0.244	0.244	0.000	0.000	0.000
9	A	24	THR	0	0.031	0.018	19.859	0.009	0.009	0.000	0.000	0.000
10	A	25	ALA	0	-0.025	0.001	23.237	-0.004	-0.004	0.000	0.000	0.000
11	A	26	THR	0	-0.013	-0.012	26.853	0.004	0.004	0.000	0.000	0.000
12	A	27	THR	0	0.002	-0.009	30.104	0.000	0.000	0.000	0.000	0.000
13	A	28	SER	0	0.011	0.006	33.703	0.003	0.003	0.000	0.000	0.000
14	A	29	ASP	-1	-0.775	-0.867	36.711	-0.032	-0.032	0.000	0.000	0.000
15	A	30	SER	0	0.018	-0.019	40.339	0.001	0.001	0.000	0.000	0.000
16	A	31	GLN	0	-0.014	0.009	42.651	0.001	0.001	0.000	0.000	0.000
17	A	32	LYS	1	0.862	0.936	42.379	0.031	0.031	0.000	0.000	0.000
18	A	33	ASN	0	-0.020	-0.001	41.534	0.001	0.001	0.000	0.000	0.000
19	A	34	ILE	0	0.009	0.002	37.062	0.002	0.002	0.000	0.000	0.000
20	A	35	THR	0	0.018	0.023	33.589	-0.004	-0.004	0.000	0.000	0.000
21	A	36	GLN	0	0.048	0.031	31.495	-0.002	-0.002	0.000	0.000	0.000
22	A	37	SER	0	-0.024	-0.023	27.976	-0.006	-0.006	0.000	0.000	0.000
23	A	38	LEU	0	0.014	0.024	25.535	0.004	0.004	0.000	0.000	0.000
24	A	39	GLN	0	-0.025	-0.010	18.420	-0.017	-0.017	0.000	0.000	0.000
25	A	40	PHE	0	0.029	0.005	20.126	0.010	0.010	0.000	0.000	0.000
26	A	41	ASN	0	-0.031	-0.032	14.792	-0.005	-0.005	0.000	0.000	0.000
27	A	42	PHE	0	-0.033	-0.014	15.066	0.024	0.024	0.000	0.000	0.000
28	A	43	LEU	0	0.048	0.009	8.459	-0.096	-0.096	0.000	0.000	0.000
29	A	44	THR	0	-0.003	0.006	9.920	0.106	0.106	0.000	0.000	0.000
30	A	45	GLU	-1	-0.833	-0.931	7.495	-0.079	-0.079	0.000	0.000	0.000
31	A	46	PRO	0	0.013	0.003	5.984	-0.047	-0.047	0.000	0.000	0.000
32	A	47	ASN	0	-0.036	-0.009	8.873	0.105	0.105	0.000	0.000	0.000
33	A	48	TYR	0	-0.022	-0.003	11.331	-0.029	-0.029	0.000	0.000	0.000
34	A	49	ASP	-1	-0.757	-0.879	13.557	0.002	0.002	0.000	0.000	0.000
35	A	50	LYS	1	0.825	0.910	16.235	-0.075	-0.075	0.000	0.000	0.000
36	A	51	GLU	-1	-0.841	-0.901	14.403	-0.226	-0.226	0.000	0.000	0.000
37	A	52	THR	0	0.014	-0.001	13.681	0.022	0.022	0.000	0.000	0.000
38	A	53	VAL	0	-0.012	-0.017	15.506	-0.041	-0.041	0.000	0.000	0.000
39	A	54	PHE	0	0.000	0.011	13.779	0.022	0.022	0.000	0.000	0.000
40	A	55	ILE	0	0.037	0.018	18.867	-0.018	-0.018	0.000	0.000	0.000
41	A	56	LYS	1	0.868	0.920	21.171	0.033	0.033	0.000	0.000	0.000
42	A	57	ALA	0	0.003	-0.002	23.596	-0.008	-0.008	0.000	0.000	0.000
43	A	58	LYS	1	0.885	0.920	23.685	0.049	0.049	0.000	0.000	0.000
44	A	59	GLY	0	-0.018	0.009	28.678	0.001	0.001	0.000	0.000	0.000
45	A	60	THR	0	-0.001	-0.006	31.810	0.002	0.002	0.000	0.000	0.000
46	A	61	ILE	0	-0.040	-0.012	35.399	-0.002	-0.002	0.000	0.000	0.000
47	A	62	GLY	0	0.009	0.010	38.352	0.002	0.002	0.000	0.000	0.000
48	A	63	SER	0	0.028	-0.026	41.497	0.000	0.000	0.000	0.000	0.000
49	A	64	GLY	0	-0.016	-0.018	43.952	0.001	0.001	0.000	0.000	0.000
50	A	65	LEU	0	-0.018	0.003	46.798	0.001	0.001	0.000	0.000	0.000
51	A	66	ARG	1	0.860	0.935	49.356	0.013	0.013	0.000	0.000	0.000
52	A	67	ILE	0	0.031	0.024	52.875	0.001	0.001	0.000	0.000	0.000
53	A	68	LEU	0	-0.036	-0.035	54.666	-0.001	-0.001	0.000	0.000	0.000
54	A	69	ASP	-1	-0.798	-0.881	57.889	-0.009	-0.009	0.000	0.000	0.000
55	A	70	PRO	0	-0.021	-0.009	59.591	0.001	0.001	0.000	0.000	0.000
56	A	71	ASN	0	0.017	-0.015	61.259	0.000	0.000	0.000	0.000	0.000
57	A	72	GLY	0	0.023	0.023	64.337	0.000	0.000	0.000	0.000	0.000
58	A	73	TYR	0	0.004	0.014	65.862	0.000	0.000	0.000	0.000	0.000
59	A	74	TRP	0	0.070	0.003	68.348	0.000	0.000	0.000	0.000	0.000
60	A	75	ASN	0	-0.016	-0.011	65.151	0.000	0.000	0.000	0.000	0.000
61	A	76	SER	0	-0.033	-0.006	61.394	-0.001	-0.001	0.000	0.000	0.000
62	A	77	THR	0	-0.004	-0.011	57.316	0.001	0.001	0.000	0.000	0.000
63	A	78	LEU	0	-0.005	0.006	53.191	-0.001	-0.001	0.000	0.000	0.000
64	A	79	ARG	1	0.862	0.933	50.847	0.012	0.012	0.000	0.000	0.000
65	A	80	TRP	0	-0.012	-0.038	46.940	-0.001	-0.001	0.000	0.000	0.000
66	A	81	PRO	0	0.007	0.023	43.877	0.000	0.000	0.000	0.000	0.000
67	A	82	GLY	0	0.063	0.055	45.422	0.001	0.001	0.000	0.000	0.000
68	A	83	SER	0	-0.014	-0.028	41.946	0.002	0.002	0.000	0.000	0.000
69	A	84	TYR	0	-0.010	-0.012	38.357	-0.003	-0.003	0.000	0.000	0.000
70	A	85	SER	0	-0.053	-0.031	36.737	0.003	0.003	0.000	0.000	0.000
71	A	86	VAL	0	0.004	0.009	30.882	-0.003	-0.003	0.000	0.000	0.000
72	A	87	SER	0	0.020	0.024	31.718	0.003	0.003	0.000	0.000	0.000
73	A	88	ILE	0	-0.015	-0.010	25.875	-0.006	-0.006	0.000	0.000	0.000
74	A	89	GLN	0	0.074	0.030	29.656	0.005	0.005	0.000	0.000	0.000
75	A	90	ASN	0	-0.067	-0.057	26.996	-0.002	-0.002	0.000	0.000	0.000
76	A	91	VAL	0	-0.029	-0.026	29.200	0.005	0.005	0.000	0.000	0.000
77	A	92	ASP	-1	-0.760	-0.836	27.750	-0.057	-0.057	0.000	0.000	0.000
78	A	93	ASP	-1	-0.916	-0.950	31.453	-0.020	-0.020	0.000	0.000	0.000
79	A	94	ASN	0	0.013	0.001	28.702	0.003	0.003	0.000	0.000	0.000
80	A	95	ASN	0	0.036	0.006	29.430	0.001	0.001	0.000	0.000	0.000
81	A	96	ASN	0	-0.051	-0.032	24.797	0.004	0.004	0.000	0.000	0.000
82	A	97	THR	0	-0.013	-0.003	23.244	-0.006	-0.006	0.000	0.000	0.000
83	A	98	ASN	0	-0.002	-0.016	23.733	0.007	0.007	0.000	0.000	0.000
84	A	99	VAL	0	-0.003	0.020	23.293	-0.002	-0.002	0.000	0.000	0.000
85	A	100	THR	0	-0.035	-0.011	19.884	0.002	0.002	0.000	0.000	0.000
86	A	101	ASP	-1	-0.803	-0.889	21.275	0.068	0.068	0.000	0.000	0.000
87	A	102	PHE	0	-0.008	0.001	23.135	-0.012	-0.012	0.000	0.000	0.000
88	A	103	ALA	0	-0.013	0.009	23.825	0.009	0.009	0.000	0.000	0.000
89	A	104	PRO	0	0.016	0.011	25.516	-0.007	-0.007	0.000	0.000	0.000
90	A	105	LYS	1	0.884	0.922	23.999	-0.059	-0.059	0.000	0.000	0.000
91	A	106	ASN	0	0.059	0.011	29.651	-0.002	-0.002	0.000	0.000	0.000
92	A	107	GLN	0	-0.052	-0.026	30.535	0.008	0.008	0.000	0.000	0.000
93	A	108	ASP	-1	-0.886	-0.943	33.910	0.029	0.029	0.000	0.000	0.000
94	A	109	GLU	-1	-0.894	-0.926	36.914	0.020	0.020	0.000	0.000	0.000
95	A	110	SER	0	-0.022	-0.014	38.306	-0.001	-0.001	0.000	0.000	0.000
96	A	111	ARG	1	0.942	0.967	40.107	-0.028	-0.028	0.000	0.000	0.000
97	A	112	GLU	-1	-0.916	-0.956	42.836	0.028	0.028	0.000	0.000	0.000
98	A	113	VAL	0	-0.019	-0.021	44.677	-0.002	-0.002	0.000	0.000	0.000
99	A	114	LYS	1	0.887	0.955	47.375	-0.022	-0.022	0.000	0.000	0.000
100	A	115	TYR	0	0.044	0.030	50.945	-0.001	-0.001	0.000	0.000	0.000
101	A	116	THR	0	-0.067	-0.030	54.433	0.001	0.001	0.000	0.000	0.000
102	A	117	TYR	0	0.071	0.040	57.430	-0.001	-0.001	0.000	0.000	0.000
103	A	118	GLY	0	-0.017	-0.010	60.823	0.000	0.000	0.000	0.000	0.000
104	A	119	TYR	0	-0.015	-0.023	63.565	-0.001	-0.001	0.000	0.000	0.000
105	A	120	LYS	1	0.862	0.916	63.680	-0.015	-0.015	0.000	0.000	0.000
106	A	121	THR	0	0.013	0.008	69.646	0.000	0.000	0.000	0.000	0.000
107	A	122	GLY	0	0.002	0.018	73.231	0.000	0.000	0.000	0.000	0.000
108	A	123	GLY	0	-0.018	-0.031	75.359	0.000	0.000	0.000	0.000	0.000
109	A	124	ASP	-1	-0.901	-0.926	78.766	0.009	0.009	0.000	0.000	0.000
110	A	134	GLY	0	0.000	-0.006	85.202	0.000	0.000	0.000	0.000	0.000
111	A	135	ASN	0	-0.054	-0.035	81.130	0.000	0.000	0.000	0.000	0.000
112	A	136	ILE	0	0.001	0.003	78.270	0.000	0.000	0.000	0.000	0.000
113	A	137	THR	0	-0.012	0.006	75.530	0.000	0.000	0.000	0.000	0.000
114	A	138	LYS	1	0.972	0.985	72.804	-0.013	-0.013	0.000	0.000	0.000
115	A	139	GLU	-1	-0.816	-0.895	68.503	0.012	0.012	0.000	0.000	0.000
116	A	140	SER	0	-0.068	-0.026	67.643	0.001	0.001	0.000	0.000	0.000
117	A	141	ASN	0	-0.028	-0.023	64.142	0.000	0.000	0.000	0.000	0.000
118	A	142	TYR	0	-0.042	-0.067	56.812	0.001	0.001	0.000	0.000	0.000
119	A	143	SER	0	-0.030	-0.001	57.874	-0.001	-0.001	0.000	0.000	0.000
120	A	144	GLU	-1	-0.812	-0.894	53.937	0.020	0.020	0.000	0.000	0.000
121	A	145	THR	0	-0.068	-0.027	50.490	-0.001	-0.001	0.000	0.000	0.000
122	A	146	ILE	0	0.023	0.018	48.369	0.002	0.002	0.000	0.000	0.000
123	A	147	SER	0	-0.019	-0.025	45.921	-0.001	-0.001	0.000	0.000	0.000
124	A	148	TYR	0	0.019	0.014	43.077	0.003	0.003	0.000	0.000	0.000
125	A	149	GLN	0	0.027	0.025	38.609	0.000	0.000	0.000	0.000	0.000
126	A	150	GLN	0	-0.019	-0.040	41.705	0.001	0.001	0.000	0.000	0.000
127	A	151	PRO	0	-0.032	0.007	39.565	-0.001	-0.001	0.000	0.000	0.000
128	A	152	SER	0	0.074	0.026	41.898	0.000	0.000	0.000	0.000	0.000
129	A	153	TYR	0	-0.059	-0.036	39.836	-0.001	-0.001	0.000	0.000	0.000
130	A	154	ARG	1	0.904	0.949	38.425	-0.012	-0.012	0.000	0.000	0.000
131	A	155	THR	0	-0.037	-0.023	32.582	-0.003	-0.003	0.000	0.000	0.000
132	A	156	LEU	0	-0.009	0.010	35.585	0.003	0.003	0.000	0.000	0.000
133	A	157	LEU	0	-0.004	-0.009	30.710	-0.002	-0.002	0.000	0.000	0.000
134	A	158	ASP	-1	-0.875	-0.920	34.115	-0.002	-0.002	0.000	0.000	0.000
135	A	159	GLN	0	0.001	-0.004	35.116	0.001	0.001	0.000	0.000	0.000
136	A	160	SER	0	-0.040	-0.013	36.866	0.000	0.000	0.000	0.000	0.000
137	A	161	THR	0	-0.047	-0.042	30.491	-0.003	-0.003	0.000	0.000	0.000
138	A	162	SER	0	-0.058	-0.034	31.542	0.002	0.002	0.000	0.000	0.000
139	A	163	HIS	0	0.046	0.029	29.014	0.002	0.002	0.000	0.000	0.000
140	A	164	LYS	1	0.904	0.960	28.118	0.024	0.024	0.000	0.000	0.000
141	A	165	GLY	0	0.004	-0.011	28.938	-0.008	-0.008	0.000	0.000	0.000
142	A	166	VAL	0	0.022	0.020	26.865	0.005	0.005	0.000	0.000	0.000
143	A	167	GLY	0	0.042	0.016	30.138	-0.006	-0.006	0.000	0.000	0.000
144	A	168	TRP	0	-0.045	-0.023	27.058	0.001	0.001	0.000	0.000	0.000
145	A	169	LYS	1	0.869	0.921	33.762	-0.004	-0.004	0.000	0.000	0.000
146	A	170	VAL	0	-0.048	-0.032	35.361	0.002	0.002	0.000	0.000	0.000
147	A	171	GLU	-1	-0.796	-0.888	38.061	0.000	0.000	0.000	0.000	0.000
148	A	172	ALA	0	-0.001	-0.004	41.609	0.001	0.001	0.000	0.000	0.000
149	A	173	HIS	0	-0.042	-0.032	42.698	0.000	0.000	0.000	0.000	0.000
150	A	174	LEU	0	0.023	0.010	44.764	0.000	0.000	0.000	0.000	0.000
151	A	175	ILE	0	-0.031	-0.031	46.774	0.000	0.000	0.000	0.000	0.000
152	A	176	ASN	0	-0.067	-0.023	49.359	-0.001	-0.001	0.000	0.000	0.000
153	A	177	ASN	0	-0.015	-0.031	52.006	-0.001	-0.001	0.000	0.000	0.000
154	A	178	MET	0	-0.054	-0.009	55.196	0.000	0.000	0.000	0.000	0.000
155	A	179	GLY	0	-0.001	0.000	57.117	0.000	0.000	0.000	0.000	0.000
156	A	180	HIS	0	0.003	0.014	56.342	0.001	0.001	0.000	0.000	0.000
157	A	181	ASP	-1	-0.782	-0.870	50.719	0.007	0.007	0.000	0.000	0.000
158	A	182	HIS	0	-0.056	-0.032	51.982	0.000	0.000	0.000	0.000	0.000
159	A	183	THR	0	0.058	0.020	48.501	0.000	0.000	0.000	0.000	0.000
160	A	184	ARG	1	0.698	0.808	45.967	0.002	0.002	0.000	0.000	0.000
161	A	185	GLN	0	-0.026	-0.001	50.546	-0.002	-0.002	0.000	0.000	0.000
162	A	186	LEU	0	0.045	0.025	53.403	0.000	0.000	0.000	0.000	0.000
163	A	187	THR	0	-0.013	-0.014	56.511	-0.001	-0.001	0.000	0.000	0.000
164	A	188	ASN	0	-0.018	-0.015	54.325	0.001	0.001	0.000	0.000	0.000
165	A	189	ASP	-1	-0.865	-0.922	53.986	0.006	0.006	0.000	0.000	0.000
166	A	190	SER	0	-0.022	0.005	57.329	0.001	0.001	0.000	0.000	0.000
167	A	191	ASP	-1	-0.845	-0.923	60.760	0.004	0.004	0.000	0.000	0.000
168	A	192	ASN	0	-0.127	-0.061	64.088	0.000	0.000	0.000	0.000	0.000
169	A	193	ARG	1	0.928	0.940	65.399	-0.002	-0.002	0.000	0.000	0.000
170	A	194	THR	0	-0.058	-0.037	63.677	0.000	0.000	0.000	0.000	0.000
171	A	195	LYS	1	0.881	0.961	61.587	0.000	0.000	0.000	0.000	0.000
172	A	196	SER	0	0.037	0.031	55.894	0.000	0.000	0.000	0.000	0.000
173	A	197	GLU	-1	-0.731	-0.855	57.718	0.001	0.001	0.000	0.000	0.000
174	A	198	ILE	0	-0.001	0.013	50.501	0.000	0.000	0.000	0.000	0.000
175	A	199	PHE	0	0.023	0.003	49.603	0.000	0.000	0.000	0.000	0.000
176	A	200	SER	0	-0.011	0.009	55.562	-0.001	-0.001	0.000	0.000	0.000
177	A	201	LEU	0	-0.011	0.014	58.714	0.001	0.001	0.000	0.000	0.000
178	A	202	THR	0	-0.043	-0.043	60.074	0.001	0.001	0.000	0.000	0.000
179	A	203	ARG	1	0.883	0.917	62.586	-0.002	-0.002	0.000	0.000	0.000
180	A	204	ASN	0	-0.032	-0.047	65.361	0.000	0.000	0.000	0.000	0.000
181	A	205	GLY	0	0.039	0.031	67.022	0.000	0.000	0.000	0.000	0.000
182	A	206	ASN	0	-0.016	-0.017	68.025	0.000	0.000	0.000	0.000	0.000
183	A	207	LEU	0	-0.026	0.015	64.116	0.000	0.000	0.000	0.000	0.000
184	A	208	TRP	0	0.021	0.002	66.463	0.000	0.000	0.000	0.000	0.000
185	A	209	ALA	0	0.030	0.018	64.411	0.000	0.000	0.000	0.000	0.000
186	A	210	LYS	1	0.779	0.888	62.191	0.008	0.008	0.000	0.000	0.000
187	A	211	ASP	-1	-0.876	-0.929	61.277	-0.008	-0.008	0.000	0.000	0.000
188	A	212	ASN	0	0.036	0.011	62.209	0.000	0.000	0.000	0.000	0.000
189	A	213	PHE	0	0.034	0.017	56.482	0.001	0.001	0.000	0.000	0.000
190	A	214	THR	0	-0.006	-0.009	54.152	0.000	0.000	0.000	0.000	0.000
191	A	215	PRO	0	0.022	0.019	54.866	-0.001	-0.001	0.000	0.000	0.000
192	A	216	LYS	1	0.936	0.923	46.710	0.016	0.016	0.000	0.000	0.000
193	A	217	ASP	-1	-0.883	-0.930	49.598	-0.007	-0.007	0.000	0.000	0.000
194	A	218	LYS	1	0.796	0.878	50.406	0.006	0.006	0.000	0.000	0.000
195	A	219	MET	0	-0.019	0.021	48.609	0.000	0.000	0.000	0.000	0.000
196	A	220	PRO	0	0.053	0.017	44.507	-0.001	-0.001	0.000	0.000	0.000
197	A	221	VAL	0	0.045	0.038	40.377	-0.001	-0.001	0.000	0.000	0.000
198	A	222	THR	0	0.010	-0.005	39.260	-0.002	-0.002	0.000	0.000	0.000
199	A	223	VAL	0	-0.029	0.007	41.955	0.000	0.000	0.000	0.000	0.000
200	A	224	SER	0	0.033	0.006	45.553	-0.001	-0.001	0.000	0.000	0.000
201	A	225	GLU	-1	-0.843	-0.871	41.877	-0.018	-0.018	0.000	0.000	0.000
202	A	226	GLY	0	-0.003	-0.007	40.574	-0.002	-0.002	0.000	0.000	0.000
203	A	227	PHE	0	0.015	0.016	33.646	0.002	0.002	0.000	0.000	0.000
204	A	228	ASN	0	0.017	-0.001	32.710	-0.005	-0.005	0.000	0.000	0.000
205	A	229	PRO	0	-0.025	0.006	30.755	0.003	0.003	0.000	0.000	0.000
206	A	230	GLU	-1	-0.762	-0.860	24.538	-0.034	-0.034	0.000	0.000	0.000
207	A	231	PHE	0	-0.009	-0.002	27.056	0.006	0.006	0.000	0.000	0.000
208	A	232	LEU	0	-0.018	-0.012	19.788	-0.009	-0.009	0.000	0.000	0.000
209	A	233	ALA	0	0.035	0.016	23.296	0.008	0.008	0.000	0.000	0.000
210	A	234	VAL	0	-0.053	-0.030	18.174	-0.011	-0.011	0.000	0.000	0.000
211	A	235	MET	0	0.009	0.000	20.085	0.003	0.003	0.000	0.000	0.000
212	A	236	SER	0	-0.041	0.009	18.966	-0.009	-0.009	0.000	0.000	0.000
213	A	237	HIS	1	0.861	0.914	18.910	0.088	0.088	0.000	0.000	0.000
214	A	238	ASP	-1	-0.766	-0.866	19.133	-0.040	-0.040	0.000	0.000	0.000
215	A	239	LYS	1	0.861	0.925	13.306	0.079	0.079	0.000	0.000	0.000
216	A	240	LYS	1	0.855	0.925	19.373	0.012	0.012	0.000	0.000	0.000
217	A	241	ASP	-1	-0.857	-0.921	22.610	-0.082	-0.082	0.000	0.000	0.000
218	A	242	LYS	1	0.946	0.963	20.062	0.163	0.163	0.000	0.000	0.000
219	A	243	GLY	0	0.018	0.006	23.659	-0.007	-0.007	0.000	0.000	0.000
220	A	244	LYS	1	0.810	0.869	25.685	0.077	0.077	0.000	0.000	0.000
221	A	245	SER	0	-0.034	-0.008	25.198	0.005	0.005	0.000	0.000	0.000
222	A	246	GLN	0	-0.054	-0.037	27.230	-0.003	-0.003	0.000	0.000	0.000
223	A	247	PHE	0	-0.006	-0.010	24.008	0.004	0.004	0.000	0.000	0.000
224	A	248	VAL	0	0.028	0.009	29.573	-0.002	-0.002	0.000	0.000	0.000
225	A	249	VAL	0	-0.016	0.010	28.916	0.004	0.004	0.000	0.000	0.000
226	A	250	HIS	0	0.043	0.038	32.147	-0.001	-0.001	0.000	0.000	0.000
227	A	251	TYR	0	-0.028	-0.042	30.575	0.000	0.000	0.000	0.000	0.000
228	A	252	LYS	1	0.899	0.936	36.308	0.011	0.011	0.000	0.000	0.000
229	A	253	ARG	1	0.827	0.907	39.556	0.021	0.021	0.000	0.000	0.000
230	A	254	SER	0	-0.045	-0.067	42.341	-0.001	-0.001	0.000	0.000	0.000
231	A	255	MET	0	-0.107	-0.031	45.336	0.001	0.001	0.000	0.000	0.000
232	A	256	ASP	-1	-0.664	-0.800	48.455	-0.004	-0.004	0.000	0.000	0.000
233	A	257	GLU	-1	-0.836	-0.935	51.064	-0.010	-0.010	0.000	0.000	0.000
234	A	258	PHE	0	0.008	0.009	54.524	0.001	0.001	0.000	0.000	0.000
235	A	259	LYS	1	0.820	0.888	56.151	0.004	0.004	0.000	0.000	0.000
236	A	260	ILE	0	-0.019	0.014	59.919	0.001	0.001	0.000	0.000	0.000
237	A	261	ASP	-1	-0.775	-0.899	62.577	-0.005	-0.005	0.000	0.000	0.000
238	A	262	TRP	0	-0.021	0.003	66.347	0.000	0.000	0.000	0.000	0.000
239	A	263	ASN	0	-0.063	-0.018	68.564	0.000	0.000	0.000	0.000	0.000
240	A	264	ARG	1	0.983	0.984	71.560	0.003	0.003	0.000	0.000	0.000
241	A	265	HIS	0	0.019	-0.005	74.463	0.000	0.000	0.000	0.000	0.000
242	A	266	GLY	0	0.020	0.017	76.322	0.000	0.000	0.000	0.000	0.000
243	A	267	PHE	0	-0.016	-0.015	79.393	0.000	0.000	0.000	0.000	0.000
244	A	268	TRP	0	0.021	0.018	72.114	0.000	0.000	0.000	0.000	0.000
245	A	269	GLY	0	0.015	0.010	73.532	0.000	0.000	0.000	0.000	0.000
246	A	270	TYR	0	-0.026	-0.024	67.880	0.000	0.000	0.000	0.000	0.000
247	A	271	TRP	0	-0.021	-0.005	64.738	0.000	0.000	0.000	0.000	0.000
248	A	272	SER	0	-0.067	-0.039	64.446	0.000	0.000	0.000	0.000	0.000
249	A	273	GLY	0	0.024	0.011	60.452	-0.001	-0.001	0.000	0.000	0.000
250	A	274	GLU	-1	-0.815	-0.899	59.346	-0.001	-0.001	0.000	0.000	0.000
251	A	275	ASN	0	-0.069	-0.034	51.498	-0.002	-0.002	0.000	0.000	0.000
252	A	276	HIS	0	-0.049	-0.049	55.296	0.000	0.000	0.000	0.000	0.000
253	A	277	VAL	0	0.033	0.014	49.557	-0.001	-0.001	0.000	0.000	0.000
254	A	278	ASP	-1	-0.831	-0.876	47.084	-0.005	-0.005	0.000	0.000	0.000
255	A	279	LYS	1	0.881	0.962	49.795	0.006	0.006	0.000	0.000	0.000
256	A	280	LYS	1	0.821	0.909	48.299	0.016	0.016	0.000	0.000	0.000
257	A	281	GLU	-1	-0.772	-0.883	43.549	-0.014	-0.014	0.000	0.000	0.000
258	A	282	GLU	-1	-0.938	-0.951	44.574	-0.021	-0.021	0.000	0.000	0.000
259	A	283	LYS	1	0.872	0.926	39.804	0.022	0.022	0.000	0.000	0.000
260	A	284	LEU	0	-0.043	-0.018	36.861	-0.001	-0.001	0.000	0.000	0.000
261	A	285	SER	0	0.012	-0.007	36.541	0.000	0.000	0.000	0.000	0.000
262	A	286	ALA	0	-0.007	0.003	33.610	-0.001	-0.001	0.000	0.000	0.000
263	A	287	LEU	0	-0.003	0.006	32.577	0.001	0.001	0.000	0.000	0.000
264	A	288	TYR	0	-0.011	-0.039	28.075	-0.006	-0.006	0.000	0.000	0.000
265	A	289	GLU	-1	-0.763	-0.868	28.057	-0.082	-0.082	0.000	0.000	0.000
266	A	290	VAL	0	-0.011	-0.008	21.856	-0.009	-0.009	0.000	0.000	0.000
267	A	291	ASP	-1	-0.805	-0.891	24.017	-0.135	-0.135	0.000	0.000	0.000
268	A	292	TRP	0	0.052	0.008	19.215	-0.026	-0.026	0.000	0.000	0.000
269	A	293	LYS	1	0.807	0.919	19.980	0.110	0.110	0.000	0.000	0.000
270	A	294	THR	0	-0.042	-0.037	19.905	-0.025	-0.025	0.000	0.000	0.000
271	A	295	HIS	1	0.828	0.887	16.594	0.233	0.233	0.000	0.000	0.000
272	A	296	ASN	0	-0.032	-0.006	19.822	0.016	0.016	0.000	0.000	0.000
273	A	297	VAL	0	0.051	0.030	21.521	0.009	0.009	0.000	0.000	0.000
274	A	298	LYS	1	0.817	0.920	24.152	0.104	0.104	0.000	0.000	0.000
275	A	299	PHE	0	0.055	0.018	27.787	0.005	0.005	0.000	0.000	0.000
276	A	300	VAL	0	-0.037	-0.014	30.792	-0.003	-0.003	0.000	0.000	0.000
277	A	301	LYS	1	0.974	0.991	33.584	0.044	0.044	0.000	0.000	0.000
278	A	302	VAL	0	0.020	0.016	36.229	0.000	0.000	0.000	0.000	0.000
279	A	303	LEU	0	-0.049	-0.034	36.965	0.000	0.000	0.000	0.000	0.000
280	A	304	ASN	0	-0.053	-0.021	40.109	0.002	0.002	0.000	0.000	0.000
281	A	305	ASP	-1	-0.844	-0.905	42.762	-0.020	-0.020	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:GLY)