FMO DATABASE

FMODB ID: 434QN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3648367.24958
FMO2-HF: Nuclear repulsion	3535127.474019
FMO2-HF: Total energy	-113239.775561
FMO2-MP2: Total energy	-113573.572804

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.
1.52	3.044	0.013	-0.705	-0.832	0.001

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 : 0.009 / q_NPA : -0.013

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	18	THR	0	-0.035	0.000	3.237	0.802	2.351	0.014	-0.699	-0.864	0.001
4	A	19	LYS	1	0.878	0.940	5.227	0.122	0.097	-0.001	-0.006	0.032	0.000
5	A	20	MET	0	0.042	0.032	8.148	0.260	0.260	0.000	0.000	0.000	0.000
6	A	21	TYR	0	-0.050	-0.031	10.386	-0.096	-0.096	0.000	0.000	0.000	0.000
7	A	22	THR	0	0.069	0.036	14.027	0.044	0.044	0.000	0.000	0.000	0.000
8	A	23	ARG	1	0.814	0.908	16.202	0.207	0.207	0.000	0.000	0.000	0.000
9	A	24	THR	0	0.033	0.011	19.962	0.010	0.010	0.000	0.000	0.000	0.000
10	A	25	ALA	0	-0.029	-0.001	23.343	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	26	THR	0	0.006	-0.003	26.978	0.004	0.004	0.000	0.000	0.000	0.000
12	A	27	THR	0	0.001	0.007	30.310	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	28	SER	0	-0.005	-0.015	34.016	0.002	0.002	0.000	0.000	0.000	0.000
14	A	29	ASP	-1	-0.785	-0.868	37.101	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	30	SER	0	0.037	-0.001	40.701	0.001	0.001	0.000	0.000	0.000	0.000
16	A	31	GLN	0	-0.020	0.009	43.010	0.000	0.000	0.000	0.000	0.000	0.000
17	A	32	LYS	1	0.837	0.902	42.608	0.018	0.018	0.000	0.000	0.000	0.000
18	A	33	ASN	0	-0.031	-0.003	41.843	0.001	0.001	0.000	0.000	0.000	0.000
19	A	34	ILE	0	-0.007	0.001	37.229	0.002	0.002	0.000	0.000	0.000	0.000
20	A	35	THR	0	-0.016	0.000	34.157	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	36	GLN	0	0.058	0.033	31.481	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	37	SER	0	-0.017	-0.016	27.809	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	38	LEU	0	0.023	0.026	25.553	0.005	0.005	0.000	0.000	0.000	0.000
24	A	39	GLN	0	-0.010	0.004	18.568	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	40	PHE	0	0.029	0.010	20.160	0.012	0.012	0.000	0.000	0.000	0.000
26	A	41	ASN	0	-0.055	-0.059	14.788	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	42	PHE	0	-0.015	0.007	15.399	0.026	0.026	0.000	0.000	0.000	0.000
28	A	43	LEU	0	0.029	-0.005	8.454	-0.090	-0.090	0.000	0.000	0.000	0.000
29	A	44	THR	0	-0.015	-0.007	10.248	0.092	0.092	0.000	0.000	0.000	0.000
30	A	45	GLU	-1	-0.803	-0.896	8.199	0.059	0.059	0.000	0.000	0.000	0.000
31	A	46	PRO	0	0.027	0.001	6.279	-0.086	-0.086	0.000	0.000	0.000	0.000
32	A	47	ASN	0	-0.045	-0.019	9.416	0.106	0.106	0.000	0.000	0.000	0.000
33	A	48	TYR	0	-0.001	0.003	11.766	-0.058	-0.058	0.000	0.000	0.000	0.000
34	A	49	ASP	-1	-0.761	-0.873	14.115	0.055	0.055	0.000	0.000	0.000	0.000
35	A	50	LYS	1	0.816	0.912	16.851	-0.126	-0.126	0.000	0.000	0.000	0.000
36	A	51	GLU	-1	-0.859	-0.911	14.881	-0.143	-0.143	0.000	0.000	0.000	0.000
37	A	52	THR	0	0.043	0.005	13.810	0.009	0.009	0.000	0.000	0.000	0.000
38	A	53	VAL	0	-0.031	-0.027	15.544	-0.045	-0.045	0.000	0.000	0.000	0.000
39	A	54	PHE	0	0.015	0.022	13.656	0.016	0.016	0.000	0.000	0.000	0.000
40	A	55	ILE	0	0.016	0.001	18.756	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	56	LYS	1	0.829	0.907	21.394	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	57	ALA	0	0.006	0.015	23.537	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	58	LYS	1	0.856	0.904	23.450	0.021	0.021	0.000	0.000	0.000	0.000
44	A	59	GLY	0	0.005	0.017	28.508	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	60	THR	0	-0.006	-0.019	31.772	0.002	0.002	0.000	0.000	0.000	0.000
46	A	61	ILE	0	-0.041	-0.018	35.407	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	62	GLY	0	0.055	0.033	38.287	0.002	0.002	0.000	0.000	0.000	0.000
48	A	63	SER	0	-0.004	-0.016	41.413	0.000	0.000	0.000	0.000	0.000	0.000
49	A	64	GLY	0	-0.018	-0.017	44.152	0.001	0.001	0.000	0.000	0.000	0.000
50	A	65	LEU	0	-0.017	-0.001	46.866	0.000	0.000	0.000	0.000	0.000	0.000
51	A	66	ARG	1	0.830	0.915	49.345	0.005	0.005	0.000	0.000	0.000	0.000
52	A	67	ILE	0	0.051	0.045	53.005	0.001	0.001	0.000	0.000	0.000	0.000
53	A	68	LEU	0	-0.025	-0.025	54.566	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	69	ASP	-1	-0.782	-0.842	57.780	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	70	PRO	0	0.022	0.008	59.587	0.000	0.000	0.000	0.000	0.000	0.000
56	A	71	ASN	0	-0.012	-0.018	61.484	0.000	0.000	0.000	0.000	0.000	0.000
57	A	72	GLY	0	0.027	0.013	64.172	0.000	0.000	0.000	0.000	0.000	0.000
58	A	73	TYR	0	0.007	0.016	65.609	0.000	0.000	0.000	0.000	0.000	0.000
59	A	74	TRP	0	0.060	0.010	68.125	0.000	0.000	0.000	0.000	0.000	0.000
60	A	75	ASN	0	-0.022	-0.009	65.281	0.000	0.000	0.000	0.000	0.000	0.000
61	A	76	SER	0	-0.042	-0.028	61.394	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	77	THR	0	-0.002	-0.031	57.382	0.001	0.001	0.000	0.000	0.000	0.000
63	A	78	LEU	0	0.006	0.021	53.076	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	79	ARG	1	0.832	0.906	50.889	0.004	0.004	0.000	0.000	0.000	0.000
65	A	80	TRP	0	0.010	-0.014	46.997	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	81	PRO	0	0.018	0.015	43.814	0.000	0.000	0.000	0.000	0.000	0.000
67	A	82	GLY	0	0.049	0.058	45.085	0.001	0.001	0.000	0.000	0.000	0.000
68	A	83	SER	0	-0.010	-0.031	41.894	0.003	0.003	0.000	0.000	0.000	0.000
69	A	84	TYR	0	-0.025	-0.025	38.268	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	85	SER	0	-0.050	-0.040	36.962	0.003	0.003	0.000	0.000	0.000	0.000
71	A	86	VAL	0	-0.022	-0.004	31.209	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	87	SER	0	0.005	0.008	31.985	0.003	0.003	0.000	0.000	0.000	0.000
73	A	88	ILE	0	-0.009	-0.009	26.258	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	89	GLN	0	0.098	0.040	29.509	0.004	0.004	0.000	0.000	0.000	0.000
75	A	90	ASN	0	-0.044	-0.038	27.037	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	91	VAL	0	-0.022	-0.025	29.272	0.004	0.004	0.000	0.000	0.000	0.000
77	A	92	ASP	-1	-0.759	-0.832	27.564	-0.036	-0.036	0.000	0.000	0.000	0.000
78	A	93	ASP	-1	-0.899	-0.933	31.303	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	94	ASN	0	-0.001	-0.010	28.420	0.003	0.003	0.000	0.000	0.000	0.000
80	A	95	ASN	0	0.056	0.028	29.593	0.001	0.001	0.000	0.000	0.000	0.000
81	A	96	ASN	0	-0.059	-0.039	25.405	0.007	0.007	0.000	0.000	0.000	0.000
82	A	97	THR	0	-0.014	-0.006	23.529	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	98	ASN	0	-0.007	-0.014	24.159	0.003	0.003	0.000	0.000	0.000	0.000
84	A	99	VAL	0	-0.031	-0.012	23.686	0.001	0.001	0.000	0.000	0.000	0.000
85	A	100	THR	0	-0.037	-0.025	20.564	0.002	0.002	0.000	0.000	0.000	0.000
86	A	101	ASP	-1	-0.812	-0.884	21.451	0.103	0.103	0.000	0.000	0.000	0.000
87	A	102	PHE	0	-0.028	-0.016	23.266	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	103	ALA	0	-0.002	0.011	23.965	0.009	0.009	0.000	0.000	0.000	0.000
89	A	104	PRO	0	0.032	0.008	25.725	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	105	LYS	1	0.866	0.913	24.217	-0.086	-0.086	0.000	0.000	0.000	0.000
91	A	106	ASN	0	0.053	0.024	30.015	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	107	GLN	0	-0.028	-0.019	30.890	0.009	0.009	0.000	0.000	0.000	0.000
93	A	108	ASP	-1	-0.867	-0.931	34.283	0.040	0.040	0.000	0.000	0.000	0.000
94	A	109	GLU	-1	-0.855	-0.900	37.299	0.031	0.031	0.000	0.000	0.000	0.000
95	A	110	SER	0	-0.050	-0.033	38.245	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	111	ARG	1	0.927	0.957	40.064	-0.038	-0.038	0.000	0.000	0.000	0.000
97	A	112	GLU	-1	-0.876	-0.917	43.028	0.036	0.036	0.000	0.000	0.000	0.000
98	A	113	VAL	0	-0.011	-0.021	44.683	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	114	LYS	1	0.838	0.920	47.162	-0.029	-0.029	0.000	0.000	0.000	0.000
100	A	115	TYR	0	0.045	0.027	50.789	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	116	THR	0	-0.070	-0.041	54.394	0.001	0.001	0.000	0.000	0.000	0.000
102	A	117	TYR	0	0.052	0.035	57.382	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	118	GLY	0	0.002	-0.002	60.796	0.001	0.001	0.000	0.000	0.000	0.000
104	A	119	TYR	0	-0.012	-0.010	63.413	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	120	LYS	1	0.886	0.933	63.951	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	121	THR	0	-0.034	-0.025	69.520	0.000	0.000	0.000	0.000	0.000	0.000
107	A	122	GLY	0	0.028	0.025	73.177	0.000	0.000	0.000	0.000	0.000	0.000
108	A	123	GLY	0	-0.013	-0.012	75.545	0.000	0.000	0.000	0.000	0.000	0.000
109	A	124	ASP	-1	-0.897	-0.913	79.301	0.012	0.012	0.000	0.000	0.000	0.000
110	A	134	GLY	0	0.011	-0.001	85.448	0.000	0.000	0.000	0.000	0.000	0.000
111	A	135	ASN	0	-0.051	-0.033	81.151	0.000	0.000	0.000	0.000	0.000	0.000
112	A	136	ILE	0	0.005	-0.002	78.513	0.000	0.000	0.000	0.000	0.000	0.000
113	A	137	THR	0	-0.030	-0.010	75.760	0.000	0.000	0.000	0.000	0.000	0.000
114	A	138	LYS	1	0.947	0.958	72.193	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	139	GLU	-1	-0.820	-0.893	68.363	0.016	0.016	0.000	0.000	0.000	0.000
116	A	140	SER	0	-0.088	-0.047	67.833	0.000	0.000	0.000	0.000	0.000	0.000
117	A	141	ASN	0	-0.018	-0.010	64.259	0.000	0.000	0.000	0.000	0.000	0.000
118	A	142	TYR	0	-0.030	-0.057	56.521	0.001	0.001	0.000	0.000	0.000	0.000
119	A	143	SER	0	-0.017	0.003	58.218	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	144	GLU	-1	-0.815	-0.889	53.852	0.026	0.026	0.000	0.000	0.000	0.000
121	A	145	THR	0	-0.068	-0.039	50.695	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	146	ILE	0	0.051	0.036	48.265	0.002	0.002	0.000	0.000	0.000	0.000
123	A	147	SER	0	-0.039	-0.027	45.940	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	148	TYR	0	-0.008	-0.005	42.908	0.003	0.003	0.000	0.000	0.000	0.000
125	A	149	GLN	0	0.022	0.025	38.676	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	150	GLN	0	0.017	-0.011	41.773	0.002	0.002	0.000	0.000	0.000	0.000
127	A	151	PRO	0	-0.040	-0.001	39.752	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	152	SER	0	0.062	0.021	41.928	0.000	0.000	0.000	0.000	0.000	0.000
129	A	153	TYR	0	-0.064	-0.057	40.043	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	154	ARG	1	0.881	0.933	38.242	-0.023	-0.023	0.000	0.000	0.000	0.000
131	A	155	THR	0	-0.038	-0.025	32.576	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	156	LEU	0	-0.015	0.004	35.775	0.003	0.003	0.000	0.000	0.000	0.000
133	A	157	LEU	0	-0.019	-0.014	30.798	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	158	ASP	-1	-0.859	-0.917	34.237	0.012	0.012	0.000	0.000	0.000	0.000
135	A	159	GLN	0	0.002	-0.005	35.266	0.001	0.001	0.000	0.000	0.000	0.000
136	A	160	SER	0	-0.050	-0.028	36.567	0.000	0.000	0.000	0.000	0.000	0.000
137	A	161	THR	0	-0.058	-0.044	30.602	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	162	SER	0	-0.028	-0.012	31.666	0.002	0.002	0.000	0.000	0.000	0.000
139	A	163	HIS	0	0.035	0.021	29.357	0.002	0.002	0.000	0.000	0.000	0.000
140	A	164	LYS	1	0.865	0.945	28.313	0.006	0.006	0.000	0.000	0.000	0.000
141	A	165	GLY	0	0.001	-0.015	29.139	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	166	VAL	0	0.014	0.020	26.998	0.006	0.006	0.000	0.000	0.000	0.000
143	A	167	GLY	0	0.043	0.015	30.300	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	168	TRP	0	-0.036	-0.009	27.074	0.001	0.001	0.000	0.000	0.000	0.000
145	A	169	LYS	1	0.851	0.921	33.977	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	170	VAL	0	-0.017	-0.016	35.537	0.003	0.003	0.000	0.000	0.000	0.000
147	A	171	GLU	-1	-0.792	-0.873	38.258	0.010	0.010	0.000	0.000	0.000	0.000
148	A	172	ALA	0	0.024	0.010	41.878	0.002	0.002	0.000	0.000	0.000	0.000
149	A	173	HIS	0	-0.038	-0.015	42.475	0.000	0.000	0.000	0.000	0.000	0.000
150	A	174	LEU	0	0.021	0.006	44.826	0.000	0.000	0.000	0.000	0.000	0.000
151	A	175	ILE	0	-0.013	-0.016	46.740	0.000	0.000	0.000	0.000	0.000	0.000
152	A	176	ASN	0	-0.067	-0.038	49.149	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	177	ASN	0	-0.024	-0.033	52.060	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	178	MET	0	-0.078	-0.027	55.167	0.000	0.000	0.000	0.000	0.000	0.000
155	A	179	GLY	0	0.018	0.017	56.817	0.000	0.000	0.000	0.000	0.000	0.000
156	A	180	HIS	0	0.001	0.011	56.294	0.001	0.001	0.000	0.000	0.000	0.000
157	A	181	ASP	-1	-0.802	-0.876	51.063	0.015	0.015	0.000	0.000	0.000	0.000
158	A	182	HIS	0	-0.038	-0.020	51.881	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	183	THR	0	0.014	-0.005	48.122	0.000	0.000	0.000	0.000	0.000	0.000
160	A	184	ARG	1	0.696	0.801	46.146	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	185	GLN	0	-0.014	0.005	50.556	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	186	LEU	0	0.029	0.023	53.587	0.000	0.000	0.000	0.000	0.000	0.000
163	A	187	THR	0	-0.024	-0.034	56.574	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	188	ASN	0	-0.025	-0.020	54.159	0.000	0.000	0.000	0.000	0.000	0.000
165	A	189	ASP	-1	-0.852	-0.919	54.375	0.013	0.013	0.000	0.000	0.000	0.000
166	A	190	SER	0	0.014	0.025	57.608	0.000	0.000	0.000	0.000	0.000	0.000
167	A	191	ASP	-1	-0.868	-0.926	61.027	0.009	0.009	0.000	0.000	0.000	0.000
168	A	192	ASN	0	-0.098	-0.054	63.988	0.000	0.000	0.000	0.000	0.000	0.000
169	A	193	ARG	1	0.915	0.943	65.261	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	194	THR	0	-0.055	-0.042	63.631	0.000	0.000	0.000	0.000	0.000	0.000
171	A	195	LYS	1	0.855	0.930	61.615	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	196	SER	0	0.045	0.043	55.816	0.001	0.001	0.000	0.000	0.000	0.000
173	A	197	GLU	-1	-0.715	-0.844	58.022	0.006	0.006	0.000	0.000	0.000	0.000
174	A	198	ILE	0	-0.002	0.014	50.434	0.000	0.000	0.000	0.000	0.000	0.000
175	A	199	PHE	0	0.018	0.007	49.476	0.000	0.000	0.000	0.000	0.000	0.000
176	A	200	SER	0	0.005	0.000	55.432	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	201	LEU	0	-0.042	-0.003	58.670	0.001	0.001	0.000	0.000	0.000	0.000
178	A	202	THR	0	-0.005	-0.029	60.047	0.000	0.000	0.000	0.000	0.000	0.000
179	A	203	ARG	1	0.879	0.907	62.144	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	204	ASN	0	-0.053	-0.053	65.220	0.000	0.000	0.000	0.000	0.000	0.000
181	A	205	GLY	0	0.052	0.040	66.985	0.000	0.000	0.000	0.000	0.000	0.000
182	A	206	ASN	0	-0.007	-0.008	68.202	0.000	0.000	0.000	0.000	0.000	0.000
183	A	207	LEU	0	-0.020	0.004	64.091	0.000	0.000	0.000	0.000	0.000	0.000
184	A	208	TRP	0	-0.006	-0.005	66.193	0.000	0.000	0.000	0.000	0.000	0.000
185	A	209	ALA	0	0.011	0.004	63.927	0.000	0.000	0.000	0.000	0.000	0.000
186	A	210	LYS	1	0.787	0.888	62.039	0.002	0.002	0.000	0.000	0.000	0.000
187	A	211	ASP	-1	-0.821	-0.912	61.087	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	212	ASN	0	-0.009	0.012	61.801	0.000	0.000	0.000	0.000	0.000	0.000
189	A	213	PHE	0	0.040	0.022	56.678	0.001	0.001	0.000	0.000	0.000	0.000
190	A	214	THR	0	-0.007	-0.007	54.041	0.000	0.000	0.000	0.000	0.000	0.000
191	A	215	PRO	0	0.036	0.020	54.530	0.000	0.000	0.000	0.000	0.000	0.000
192	A	216	LYS	1	0.886	0.909	46.912	0.006	0.006	0.000	0.000	0.000	0.000
193	A	217	ASP	-1	-0.856	-0.912	49.311	0.001	0.001	0.000	0.000	0.000	0.000
194	A	218	LYS	1	0.794	0.866	50.261	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	219	MET	0	-0.023	0.025	48.638	0.001	0.001	0.000	0.000	0.000	0.000
196	A	220	PRO	0	0.037	0.008	44.434	0.000	0.000	0.000	0.000	0.000	0.000
197	A	221	VAL	0	0.060	0.033	40.327	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	222	THR	0	-0.005	0.004	39.271	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	223	VAL	0	0.001	0.029	42.038	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	224	SER	0	0.024	-0.007	45.381	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	225	GLU	-1	-0.839	-0.896	42.194	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	226	GLY	0	0.012	0.000	40.407	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	227	PHE	0	0.006	0.011	33.285	0.002	0.002	0.000	0.000	0.000	0.000
204	A	228	ASN	0	0.029	0.021	32.605	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	229	PRO	0	-0.045	-0.010	30.482	0.003	0.003	0.000	0.000	0.000	0.000
206	A	230	GLU	-1	-0.731	-0.832	24.634	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	231	PHE	0	-0.008	-0.001	26.279	0.006	0.006	0.000	0.000	0.000	0.000
208	A	232	LEU	0	-0.009	-0.014	19.883	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	233	ALA	0	0.043	0.026	23.966	0.009	0.009	0.000	0.000	0.000	0.000
210	A	234	VAL	0	-0.026	-0.012	18.343	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	235	MET	0	0.011	0.009	20.686	0.003	0.003	0.000	0.000	0.000	0.000
212	A	236	SER	0	-0.023	0.007	19.216	0.002	0.002	0.000	0.000	0.000	0.000
213	A	237	HIS	1	0.830	0.892	19.233	0.050	0.050	0.000	0.000	0.000	0.000
214	A	238	ASP	-1	-0.761	-0.858	19.480	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	239	LYS	1	0.854	0.914	13.762	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	240	LYS	1	0.857	0.917	19.752	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	241	ASP	-1	-0.840	-0.913	23.064	-0.059	-0.059	0.000	0.000	0.000	0.000
218	A	242	LYS	1	0.928	0.963	19.880	0.143	0.143	0.000	0.000	0.000	0.000
219	A	243	GLY	0	0.034	0.012	23.547	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	244	LYS	1	0.795	0.866	25.710	0.061	0.061	0.000	0.000	0.000	0.000
221	A	245	SER	0	-0.015	-0.002	25.243	0.004	0.004	0.000	0.000	0.000	0.000
222	A	246	GLN	0	-0.061	-0.040	27.244	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	247	PHE	0	0.007	0.000	24.120	0.005	0.005	0.000	0.000	0.000	0.000
224	A	248	VAL	0	0.021	0.010	29.555	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	249	VAL	0	-0.018	0.000	28.966	0.003	0.003	0.000	0.000	0.000	0.000
226	A	250	HIS	0	0.041	0.048	32.303	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	251	TYR	0	-0.009	-0.034	30.214	0.002	0.002	0.000	0.000	0.000	0.000
228	A	252	LYS	1	0.882	0.923	36.181	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	253	ARG	1	0.820	0.903	39.392	0.010	0.010	0.000	0.000	0.000	0.000
230	A	254	SER	0	-0.032	-0.058	42.229	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	255	MET	0	-0.083	-0.019	45.167	0.001	0.001	0.000	0.000	0.000	0.000
232	A	256	ASP	-1	-0.677	-0.802	48.291	0.006	0.006	0.000	0.000	0.000	0.000
233	A	257	GLU	-1	-0.817	-0.913	50.992	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	258	PHE	0	0.012	0.017	54.406	0.000	0.000	0.000	0.000	0.000	0.000
235	A	259	LYS	1	0.829	0.907	56.004	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	260	ILE	0	-0.013	0.010	59.691	0.001	0.001	0.000	0.000	0.000	0.000
237	A	261	ASP	-1	-0.796	-0.918	62.334	0.001	0.001	0.000	0.000	0.000	0.000
238	A	262	TRP	0	0.005	0.025	66.128	0.000	0.000	0.000	0.000	0.000	0.000
239	A	263	ASN	0	-0.061	-0.017	68.473	0.000	0.000	0.000	0.000	0.000	0.000
240	A	264	ARG	1	0.975	0.989	71.388	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	265	HIS	0	0.022	-0.011	74.462	0.000	0.000	0.000	0.000	0.000	0.000
242	A	266	GLY	0	0.009	0.012	76.325	0.000	0.000	0.000	0.000	0.000	0.000
243	A	267	PHE	0	-0.025	-0.024	79.357	0.000	0.000	0.000	0.000	0.000	0.000
244	A	268	TRP	0	0.029	0.027	72.044	0.000	0.000	0.000	0.000	0.000	0.000
245	A	269	GLY	0	0.016	-0.002	73.297	0.000	0.000	0.000	0.000	0.000	0.000
246	A	270	TYR	0	-0.038	-0.008	67.805	0.000	0.000	0.000	0.000	0.000	0.000
247	A	271	TRP	0	-0.030	-0.012	64.606	0.000	0.000	0.000	0.000	0.000	0.000
248	A	272	SER	0	-0.043	-0.040	64.318	0.001	0.001	0.000	0.000	0.000	0.000
249	A	273	GLY	0	0.019	0.010	60.589	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	274	GLU	-1	-0.815	-0.886	59.376	0.005	0.005	0.000	0.000	0.000	0.000
251	A	275	ASN	0	-0.060	-0.043	51.417	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	276	HIS	0	-0.038	-0.047	55.099	0.000	0.000	0.000	0.000	0.000	0.000
253	A	277	VAL	0	0.024	0.005	49.780	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	278	ASP	-1	-0.807	-0.879	46.957	0.005	0.005	0.000	0.000	0.000	0.000
255	A	279	LYS	1	0.846	0.943	49.813	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	280	LYS	1	0.793	0.884	48.477	0.006	0.006	0.000	0.000	0.000	0.000
257	A	281	GLU	-1	-0.789	-0.878	43.323	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	282	GLU	-1	-0.898	-0.928	44.537	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	283	LYS	1	0.862	0.919	39.588	0.010	0.010	0.000	0.000	0.000	0.000
260	A	284	LEU	0	-0.032	-0.005	36.739	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	285	SER	0	0.027	-0.005	36.843	0.001	0.001	0.000	0.000	0.000	0.000
262	A	286	ALA	0	-0.008	-0.002	33.916	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	287	LEU	0	0.003	0.013	32.470	0.002	0.002	0.000	0.000	0.000	0.000
264	A	288	TYR	0	0.007	-0.022	28.095	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	289	GLU	-1	-0.767	-0.861	27.992	-0.067	-0.067	0.000	0.000	0.000	0.000
266	A	290	VAL	0	-0.003	0.012	21.656	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	291	ASP	-1	-0.775	-0.864	24.053	-0.115	-0.115	0.000	0.000	0.000	0.000
268	A	292	TRP	0	0.048	0.004	19.201	-0.025	-0.025	0.000	0.000	0.000	0.000
269	A	293	LYS	1	0.782	0.895	20.099	0.096	0.096	0.000	0.000	0.000	0.000
270	A	294	THR	0	0.005	-0.028	19.582	-0.027	-0.027	0.000	0.000	0.000	0.000
271	A	295	HIS	1	0.805	0.888	16.921	0.187	0.187	0.000	0.000	0.000	0.000
272	A	296	ASN	0	0.010	0.015	19.951	0.008	0.008	0.000	0.000	0.000	0.000
273	A	297	VAL	0	0.020	0.003	21.873	0.007	0.007	0.000	0.000	0.000	0.000
274	A	298	LYS	1	0.781	0.894	24.658	0.086	0.086	0.000	0.000	0.000	0.000
275	A	299	PHE	0	0.075	0.031	28.268	0.005	0.005	0.000	0.000	0.000	0.000
276	A	300	VAL	0	-0.057	-0.025	31.163	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	301	LYS	1	0.950	0.975	33.798	0.031	0.031	0.000	0.000	0.000	0.000
278	A	302	VAL	0	0.057	0.034	36.129	0.000	0.000	0.000	0.000	0.000	0.000
279	A	303	LEU	0	-0.057	-0.040	36.965	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	304	ASN	0	-0.028	-0.011	40.222	0.001	0.001	0.000	0.000	0.000	0.000
281	A	305	ASP	-1	-0.861	-0.912	42.502	-0.009	-0.009	0.000	0.000	0.000	0.000

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