FMO DATABASE

FMODB ID: 1723Z

Calculation Name: 4DJ3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DJ3

Chain ID: A

ChEMBL ID:

UniProt ID: O70361

Base Structure: X-ray

Registration Date: 2023-06-21

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	298
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4136427.206991
FMO2-HF: Nuclear repulsion	4019453.764636
FMO2-HF: Total energy	-116973.442355
FMO2-MP2: Total energy	-117318.356245

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:104:GLY)

Summations of interaction energy for fragment #1(A:104: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.
-1.956	-0.856	-0.001	-0.465	-0.634	0.001

Interaction energy analysis for fragmet #1(A:104:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.016

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	106	LEU	0	0.053	0.053	3.851	-0.678	0.422	-0.001	-0.465	-0.634	0.001
4	A	107	GLU	-1	-0.935	-0.950	5.706	-0.735	-0.735	0.000	0.000	0.000	0.000
5	A	108	ASP	-1	-0.918	-0.960	8.973	-0.439	-0.439	0.000	0.000	0.000	0.000
6	A	109	VAL	0	-0.012	-0.011	9.821	-0.048	-0.048	0.000	0.000	0.000	0.000
7	A	110	THR	0	-0.031	-0.004	12.375	0.039	0.039	0.000	0.000	0.000	0.000
8	A	111	VAL	0	-0.041	-0.027	14.557	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	112	TYR	0	0.008	-0.001	17.034	0.031	0.031	0.000	0.000	0.000	0.000
10	A	113	SER	0	0.007	0.005	20.711	0.022	0.022	0.000	0.000	0.000	0.000
11	A	114	LEU	0	0.017	-0.016	22.791	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	115	GLU	-1	-0.922	-0.961	25.983	-0.073	-0.073	0.000	0.000	0.000	0.000
13	A	116	ASP	-1	-0.870	-0.922	24.310	-0.108	-0.108	0.000	0.000	0.000	0.000
14	A	117	LEU	0	-0.074	-0.046	22.783	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	118	THR	0	-0.078	-0.034	26.712	0.001	0.001	0.000	0.000	0.000	0.000
16	A	119	ALA	0	-0.001	-0.012	29.270	0.004	0.004	0.000	0.000	0.000	0.000
17	A	120	LEU	0	-0.034	0.010	23.129	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	121	ALA	0	0.052	0.018	27.280	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	122	SER	0	-0.006	0.014	29.247	0.007	0.007	0.000	0.000	0.000	0.000
20	A	123	GLU	-1	-0.842	-0.916	29.589	-0.119	-0.119	0.000	0.000	0.000	0.000
21	A	124	HIS	0	-0.038	-0.025	31.349	0.003	0.003	0.000	0.000	0.000	0.000
22	A	125	THR	0	-0.044	-0.033	32.223	0.004	0.004	0.000	0.000	0.000	0.000
23	A	126	SER	0	-0.040	-0.026	34.864	0.007	0.007	0.000	0.000	0.000	0.000
24	A	127	LYS	1	0.776	0.900	35.426	0.104	0.104	0.000	0.000	0.000	0.000
25	A	128	ASN	0	-0.001	-0.014	38.367	0.004	0.004	0.000	0.000	0.000	0.000
26	A	129	THR	0	0.031	0.011	39.803	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	130	ASP	-1	-0.851	-0.915	39.839	-0.068	-0.068	0.000	0.000	0.000	0.000
28	A	131	THR	0	-0.033	-0.022	34.872	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	132	PHE	0	-0.050	-0.038	32.181	0.004	0.004	0.000	0.000	0.000	0.000
30	A	133	ALA	0	0.045	0.029	28.611	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	134	ALA	0	-0.024	-0.021	28.359	0.009	0.009	0.000	0.000	0.000	0.000
32	A	135	VAL	0	0.052	0.026	22.319	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	136	PHE	0	-0.024	-0.014	22.369	0.019	0.019	0.000	0.000	0.000	0.000
34	A	137	SER	0	0.024	-0.024	20.150	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	138	PHE	0	-0.031	-0.046	16.860	0.013	0.013	0.000	0.000	0.000	0.000
36	A	139	LEU	0	-0.024	0.016	15.408	0.008	0.008	0.000	0.000	0.000	0.000
37	A	140	SER	0	0.029	0.009	19.201	0.018	0.018	0.000	0.000	0.000	0.000
38	A	141	GLY	0	0.015	0.005	22.736	0.013	0.013	0.000	0.000	0.000	0.000
39	A	142	ARG	1	0.804	0.895	24.641	0.088	0.088	0.000	0.000	0.000	0.000
40	A	143	LEU	0	0.023	0.014	25.206	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	144	VAL	0	0.004	-0.003	22.535	0.012	0.012	0.000	0.000	0.000	0.000
42	A	145	HIS	0	0.041	0.019	25.978	0.014	0.014	0.000	0.000	0.000	0.000
43	A	146	ILE	0	-0.029	-0.007	28.121	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	147	SER	0	0.023	0.022	30.933	0.005	0.005	0.000	0.000	0.000	0.000
45	A	148	GLU	-1	-0.816	-0.888	33.558	-0.060	-0.060	0.000	0.000	0.000	0.000
46	A	149	GLN	0	0.035	0.017	36.720	0.004	0.004	0.000	0.000	0.000	0.000
47	A	150	ALA	0	0.039	0.015	34.808	0.001	0.001	0.000	0.000	0.000	0.000
48	A	151	ALA	0	-0.049	-0.024	36.934	0.001	0.001	0.000	0.000	0.000	0.000
49	A	152	LEU	0	0.034	0.026	39.582	0.003	0.003	0.000	0.000	0.000	0.000
50	A	153	ILE	0	-0.026	-0.002	37.980	0.002	0.002	0.000	0.000	0.000	0.000
51	A	154	LEU	0	-0.028	-0.026	35.136	0.000	0.000	0.000	0.000	0.000	0.000
52	A	155	ASN	0	-0.039	-0.010	39.829	0.003	0.003	0.000	0.000	0.000	0.000
53	A	156	SER	0	-0.013	-0.027	39.223	0.001	0.001	0.000	0.000	0.000	0.000
54	A	157	LYS	1	0.937	0.957	40.161	0.047	0.047	0.000	0.000	0.000	0.000
55	A	158	ARG	1	0.948	0.939	35.754	0.059	0.059	0.000	0.000	0.000	0.000
56	A	159	GLY	0	0.000	0.012	36.732	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	160	PHE	0	0.013	-0.004	36.533	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	161	LEU	0	0.047	0.023	34.211	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	162	LYS	1	0.839	0.924	28.610	0.084	0.084	0.000	0.000	0.000	0.000
60	A	163	SER	0	-0.069	-0.027	31.346	0.000	0.000	0.000	0.000	0.000	0.000
61	A	164	VAL	0	0.026	0.029	31.971	0.002	0.002	0.000	0.000	0.000	0.000
62	A	165	HIS	0	0.013	0.010	26.964	0.003	0.003	0.000	0.000	0.000	0.000
63	A	166	PHE	0	0.048	0.021	27.646	0.005	0.005	0.000	0.000	0.000	0.000
64	A	167	VAL	0	0.030	0.012	27.402	0.005	0.005	0.000	0.000	0.000	0.000
65	A	168	ASP	-1	-0.871	-0.927	30.155	-0.078	-0.078	0.000	0.000	0.000	0.000
66	A	169	LEU	0	-0.071	-0.052	32.893	0.007	0.007	0.000	0.000	0.000	0.000
67	A	170	LEU	0	-0.009	0.009	30.190	0.003	0.003	0.000	0.000	0.000	0.000
68	A	171	ALA	0	-0.017	0.001	34.254	0.005	0.005	0.000	0.000	0.000	0.000
69	A	172	PRO	0	0.044	0.007	35.307	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	173	GLN	0	-0.014	-0.006	35.102	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	174	ASP	-1	-0.738	-0.874	33.358	-0.095	-0.095	0.000	0.000	0.000	0.000
72	A	175	VAL	0	0.034	0.032	29.763	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	176	ARG	1	0.877	0.921	28.918	0.084	0.084	0.000	0.000	0.000	0.000
74	A	177	ALA	0	0.018	0.009	28.038	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	178	PHE	0	0.065	0.037	25.435	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	179	TYR	0	0.024	0.011	23.579	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	180	ALA	0	-0.035	-0.001	23.115	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	181	HIS	0	-0.077	-0.070	22.843	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	182	THR	0	-0.017	-0.018	22.099	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	183	ALA	0	0.029	0.032	18.521	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	184	PRO	0	0.040	0.018	14.610	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	185	THR	0	-0.027	-0.026	12.503	-0.052	-0.052	0.000	0.000	0.000	0.000
83	A	186	GLN	0	-0.037	-0.010	14.694	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	187	LEU	0	-0.081	-0.030	16.970	0.026	0.026	0.000	0.000	0.000	0.000
85	A	188	PRO	0	0.041	0.035	16.408	-0.049	-0.049	0.000	0.000	0.000	0.000
86	A	189	PHE	0	0.038	-0.003	11.998	0.035	0.035	0.000	0.000	0.000	0.000
87	A	190	TRP	0	0.013	0.005	17.502	0.019	0.019	0.000	0.000	0.000	0.000
88	A	191	ASN	0	0.000	0.021	20.993	0.002	0.002	0.000	0.000	0.000	0.000
89	A	202	CYM	-1	-0.897	-0.950	20.646	-0.269	-0.269	0.000	0.000	0.000	0.000
90	A	203	ALA	0	-0.060	-0.045	22.592	0.004	0.004	0.000	0.000	0.000	0.000
91	A	204	PRO	0	-0.058	-0.001	21.301	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	205	ALA	0	0.071	0.019	22.671	0.015	0.015	0.000	0.000	0.000	0.000
93	A	206	LYS	1	0.873	0.933	22.767	0.242	0.242	0.000	0.000	0.000	0.000
94	A	207	PRO	0	-0.012	-0.001	26.396	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	208	PHE	0	0.016	0.007	26.326	0.004	0.004	0.000	0.000	0.000	0.000
96	A	209	PHE	0	0.026	0.007	30.337	0.004	0.004	0.000	0.000	0.000	0.000
97	A	210	CYS	0	-0.048	-0.012	31.776	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	211	ARG	1	0.808	0.859	34.334	0.083	0.083	0.000	0.000	0.000	0.000
99	A	212	ILE	0	-0.047	-0.011	32.951	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	213	CYS	0	-0.040	0.015	36.782	0.005	0.005	0.000	0.000	0.000	0.000
101	A	214	GLY	0	0.082	0.025	37.681	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	215	GLY	0	-0.038	-0.042	38.803	0.002	0.002	0.000	0.000	0.000	0.000
103	A	216	GLY	0	-0.009	-0.012	39.570	0.002	0.002	0.000	0.000	0.000	0.000
104	A	217	ASP	-1	-0.765	-0.868	42.856	-0.043	-0.043	0.000	0.000	0.000	0.000
105	A	218	ARG	1	0.914	0.929	39.350	0.055	0.055	0.000	0.000	0.000	0.000
106	A	219	GLU	-1	-0.888	-0.922	45.344	-0.037	-0.037	0.000	0.000	0.000	0.000
107	A	220	LYS	1	0.835	0.895	47.346	0.038	0.038	0.000	0.000	0.000	0.000
108	A	221	ARG	1	0.757	0.922	37.841	0.062	0.062	0.000	0.000	0.000	0.000
109	A	222	HIS	0	0.085	0.046	44.195	0.001	0.001	0.000	0.000	0.000	0.000
110	A	223	TYR	0	-0.032	-0.024	37.820	0.000	0.000	0.000	0.000	0.000	0.000
111	A	224	SER	0	0.015	0.018	40.214	0.003	0.003	0.000	0.000	0.000	0.000
112	A	225	PRO	0	0.005	0.016	38.404	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	226	PHE	0	0.012	-0.012	34.593	0.002	0.002	0.000	0.000	0.000	0.000
114	A	227	ARG	1	0.858	0.893	32.917	0.116	0.116	0.000	0.000	0.000	0.000
115	A	228	ILE	0	-0.007	-0.016	27.674	0.002	0.002	0.000	0.000	0.000	0.000
116	A	229	LEU	0	0.002	0.000	27.180	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	230	PRO	0	-0.023	0.005	22.818	0.004	0.004	0.000	0.000	0.000	0.000
118	A	231	TYR	0	0.027	0.000	20.652	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	232	LEU	0	-0.036	-0.002	13.003	0.021	0.021	0.000	0.000	0.000	0.000
120	A	233	VAL	0	0.012	0.011	17.301	0.001	0.001	0.000	0.000	0.000	0.000
121	A	234	HIS	0	0.054	0.020	12.193	0.007	0.007	0.000	0.000	0.000	0.000
122	A	235	VAL	0	-0.036	-0.024	16.414	0.028	0.028	0.000	0.000	0.000	0.000
123	A	236	HIS	0	0.067	0.016	19.038	0.008	0.008	0.000	0.000	0.000	0.000
124	A	237	SER	0	-0.040	0.002	19.877	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	238	SER	0	-0.019	-0.036	17.194	0.004	0.004	0.000	0.000	0.000	0.000
126	A	239	ALA	0	0.012	0.028	16.031	0.014	0.014	0.000	0.000	0.000	0.000
127	A	240	GLN	0	-0.013	-0.012	15.357	0.013	0.013	0.000	0.000	0.000	0.000
128	A	241	PRO	0	-0.097	-0.048	10.756	0.051	0.051	0.000	0.000	0.000	0.000
129	A	242	GLU	-1	-0.871	-0.945	10.661	-0.192	-0.192	0.000	0.000	0.000	0.000
130	A	243	PRO	0	0.019	0.007	12.378	0.008	0.008	0.000	0.000	0.000	0.000
131	A	244	GLU	-1	-0.796	-0.883	14.744	-0.235	-0.235	0.000	0.000	0.000	0.000
132	A	245	PRO	0	0.076	0.080	13.403	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	246	CYS	0	-0.060	-0.030	15.368	0.058	0.058	0.000	0.000	0.000	0.000
134	A	247	CYS	0	-0.014	0.011	18.315	-0.026	-0.026	0.000	0.000	0.000	0.000
135	A	248	LEU	0	-0.008	-0.003	20.821	0.027	0.027	0.000	0.000	0.000	0.000
136	A	249	THR	0	-0.011	-0.017	23.152	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	250	LEU	0	0.024	0.005	26.271	0.012	0.012	0.000	0.000	0.000	0.000
138	A	251	VAL	0	-0.039	-0.012	29.190	0.000	0.000	0.000	0.000	0.000	0.000
139	A	252	GLU	-1	-0.788	-0.887	32.236	-0.093	-0.093	0.000	0.000	0.000	0.000
140	A	253	LYS	1	0.850	0.925	35.734	0.068	0.068	0.000	0.000	0.000	0.000
141	A	254	ILE	0	-0.051	-0.017	37.792	0.000	0.000	0.000	0.000	0.000	0.000
142	A	255	HIS	0	-0.010	-0.014	40.576	0.003	0.003	0.000	0.000	0.000	0.000
143	A	256	SER	0	-0.020	-0.025	44.235	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	257	GLY	0	-0.003	-0.027	46.219	0.001	0.001	0.000	0.000	0.000	0.000
145	A	258	TYR	0	-0.120	-0.087	47.179	0.002	0.002	0.000	0.000	0.000	0.000
146	A	259	GLU	-1	-0.858	-0.924	48.537	-0.052	-0.052	0.000	0.000	0.000	0.000
147	A	260	ALA	0	-0.014	-0.027	49.454	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	261	PRO	0	-0.007	-0.003	46.857	0.001	0.001	0.000	0.000	0.000	0.000
149	A	262	ARG	1	0.819	0.925	48.893	0.048	0.048	0.000	0.000	0.000	0.000
150	A	263	ILE	0	-0.008	-0.008	44.361	0.001	0.001	0.000	0.000	0.000	0.000
151	A	264	PRO	0	0.067	0.042	47.667	0.002	0.002	0.000	0.000	0.000	0.000
152	A	265	VAL	0	0.069	0.020	49.570	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	266	ASP	-1	-0.850	-0.915	50.627	-0.056	-0.056	0.000	0.000	0.000	0.000
154	A	267	LYS	1	0.809	0.890	45.626	0.058	0.058	0.000	0.000	0.000	0.000
155	A	268	ARG	1	0.899	0.972	45.586	0.049	0.049	0.000	0.000	0.000	0.000
156	A	269	ILE	0	-0.054	-0.041	44.452	0.002	0.002	0.000	0.000	0.000	0.000
157	A	270	PHE	0	0.027	0.014	41.512	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	271	THR	0	-0.016	-0.003	38.831	0.005	0.005	0.000	0.000	0.000	0.000
159	A	272	THR	0	0.001	0.017	39.280	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	273	THR	0	0.011	0.000	36.250	0.004	0.004	0.000	0.000	0.000	0.000
161	A	274	HIS	0	0.030	0.013	39.112	0.001	0.001	0.000	0.000	0.000	0.000
162	A	275	THR	0	0.089	0.049	37.722	0.002	0.002	0.000	0.000	0.000	0.000
163	A	276	PRO	0	0.005	-0.003	40.335	0.002	0.002	0.000	0.000	0.000	0.000
164	A	277	GLY	0	0.046	0.022	42.261	0.003	0.003	0.000	0.000	0.000	0.000
165	A	278	CYS	0	-0.071	-0.041	43.832	0.001	0.001	0.000	0.000	0.000	0.000
166	A	279	VAL	0	0.020	0.024	38.863	0.000	0.000	0.000	0.000	0.000	0.000
167	A	280	PHE	0	-0.029	-0.023	38.837	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	281	LEU	0	-0.018	-0.022	34.271	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	282	GLU	-1	-0.932	-0.971	31.675	-0.121	-0.121	0.000	0.000	0.000	0.000
170	A	283	VAL	0	-0.018	-0.023	35.315	0.007	0.007	0.000	0.000	0.000	0.000
171	A	284	ASP	-1	-0.750	-0.843	35.592	-0.091	-0.091	0.000	0.000	0.000	0.000
172	A	285	GLU	-1	-0.740	-0.867	33.955	-0.110	-0.110	0.000	0.000	0.000	0.000
173	A	286	ARG	1	0.841	0.909	36.543	0.084	0.084	0.000	0.000	0.000	0.000
174	A	287	ALA	0	0.023	0.006	39.963	0.004	0.004	0.000	0.000	0.000	0.000
175	A	288	VAL	0	0.033	0.032	37.226	0.004	0.004	0.000	0.000	0.000	0.000
176	A	289	PRO	0	0.008	0.017	40.419	0.004	0.004	0.000	0.000	0.000	0.000
177	A	290	LEU	0	-0.005	0.001	43.266	0.004	0.004	0.000	0.000	0.000	0.000
178	A	291	LEU	0	-0.015	-0.003	43.225	0.004	0.004	0.000	0.000	0.000	0.000
179	A	292	GLY	0	0.045	0.025	44.019	0.003	0.003	0.000	0.000	0.000	0.000
180	A	293	TYR	0	-0.083	-0.051	41.238	0.000	0.000	0.000	0.000	0.000	0.000
181	A	294	LEU	0	-0.028	-0.018	35.823	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	295	PRO	0	0.062	0.020	33.992	0.003	0.003	0.000	0.000	0.000	0.000
183	A	296	GLN	0	-0.044	-0.042	33.083	0.000	0.000	0.000	0.000	0.000	0.000
184	A	297	ASP	-1	-0.816	-0.853	34.982	-0.076	-0.076	0.000	0.000	0.000	0.000
185	A	298	LEU	0	0.001	0.011	38.298	0.004	0.004	0.000	0.000	0.000	0.000
186	A	299	ILE	0	-0.014	0.015	33.392	0.004	0.004	0.000	0.000	0.000	0.000
187	A	300	GLY	0	-0.006	0.002	36.673	0.000	0.000	0.000	0.000	0.000	0.000
188	A	301	THR	0	-0.026	-0.018	37.671	0.005	0.005	0.000	0.000	0.000	0.000
189	A	302	SER	0	0.004	-0.018	41.261	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	303	ILE	0	-0.006	-0.018	43.736	0.001	0.001	0.000	0.000	0.000	0.000
191	A	304	LEU	0	-0.023	-0.012	45.698	0.001	0.001	0.000	0.000	0.000	0.000
192	A	305	THR	0	0.011	-0.004	46.809	0.002	0.002	0.000	0.000	0.000	0.000
193	A	306	TYR	0	-0.023	-0.004	42.679	0.001	0.001	0.000	0.000	0.000	0.000
194	A	307	LEU	0	-0.005	0.003	48.918	0.000	0.000	0.000	0.000	0.000	0.000
195	A	308	HIS	0	0.058	0.045	51.760	0.001	0.001	0.000	0.000	0.000	0.000
196	A	309	PRO	0	0.007	0.000	55.391	0.000	0.000	0.000	0.000	0.000	0.000
197	A	310	GLU	-1	-0.842	-0.912	57.105	-0.032	-0.032	0.000	0.000	0.000	0.000
198	A	311	ASP	-1	-0.775	-0.877	55.527	-0.038	-0.038	0.000	0.000	0.000	0.000
199	A	312	ARG	1	0.799	0.899	52.753	0.040	0.040	0.000	0.000	0.000	0.000
200	A	313	PRO	0	0.055	0.026	54.360	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	314	LEU	0	0.012	0.016	55.446	0.000	0.000	0.000	0.000	0.000	0.000
202	A	315	MET	0	-0.017	-0.014	47.600	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	316	VAL	0	0.028	0.027	52.311	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	317	ALA	0	0.048	0.025	54.198	0.000	0.000	0.000	0.000	0.000	0.000
205	A	318	ILE	0	-0.039	-0.009	50.022	0.000	0.000	0.000	0.000	0.000	0.000
206	A	319	HIS	1	0.920	0.943	46.027	0.049	0.049	0.000	0.000	0.000	0.000
207	A	320	GLN	0	0.006	0.017	50.742	0.000	0.000	0.000	0.000	0.000	0.000
208	A	321	LYS	1	0.827	0.895	53.166	0.040	0.040	0.000	0.000	0.000	0.000
209	A	322	VAL	0	-0.020	-0.012	46.339	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	323	LEU	0	0.001	0.010	48.496	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	324	LYS	1	0.943	0.975	50.475	0.034	0.034	0.000	0.000	0.000	0.000
212	A	325	TYR	0	-0.013	-0.006	50.758	0.001	0.001	0.000	0.000	0.000	0.000
213	A	326	ALA	0	0.043	0.035	46.908	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	327	GLY	0	-0.063	-0.030	46.154	0.002	0.002	0.000	0.000	0.000	0.000
215	A	328	HIS	0	-0.082	-0.039	47.163	0.002	0.002	0.000	0.000	0.000	0.000
216	A	329	PRO	0	0.009	0.000	48.124	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	330	PRO	0	-0.009	0.006	46.859	0.001	0.001	0.000	0.000	0.000	0.000
218	A	331	PHE	0	-0.002	0.002	48.849	0.002	0.002	0.000	0.000	0.000	0.000
219	A	332	GLU	-1	-0.825	-0.900	51.110	-0.048	-0.048	0.000	0.000	0.000	0.000
220	A	333	HIS	0	0.030	-0.001	53.659	0.001	0.001	0.000	0.000	0.000	0.000
221	A	334	SER	0	0.003	0.012	55.694	0.000	0.000	0.000	0.000	0.000	0.000
222	A	335	PRO	0	-0.034	-0.005	54.675	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	336	VAL	0	0.006	0.005	51.366	0.001	0.001	0.000	0.000	0.000	0.000
224	A	337	ARG	1	0.734	0.828	53.414	0.035	0.035	0.000	0.000	0.000	0.000
225	A	338	PHE	0	-0.009	-0.018	44.975	0.000	0.000	0.000	0.000	0.000	0.000
226	A	339	CYS	0	-0.039	-0.019	50.239	0.000	0.000	0.000	0.000	0.000	0.000
227	A	340	THR	0	0.010	0.002	48.019	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	341	GLN	0	-0.003	-0.010	44.714	0.002	0.002	0.000	0.000	0.000	0.000
229	A	342	ASN	0	-0.021	-0.010	47.649	0.002	0.002	0.000	0.000	0.000	0.000
230	A	343	GLY	0	0.010	-0.005	50.633	0.002	0.002	0.000	0.000	0.000	0.000
231	A	344	GLU	-1	-0.807	-0.886	52.731	-0.040	-0.040	0.000	0.000	0.000	0.000
232	A	345	TYR	0	-0.014	-0.016	52.788	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	346	VAL	0	0.012	0.019	49.894	0.001	0.001	0.000	0.000	0.000	0.000
234	A	347	ILE	0	0.000	0.001	52.953	0.000	0.000	0.000	0.000	0.000	0.000
235	A	348	LEU	0	-0.017	-0.005	47.648	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	349	ASP	-1	-0.802	-0.878	51.709	-0.045	-0.045	0.000	0.000	0.000	0.000
237	A	350	SER	0	-0.015	-0.007	48.663	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	351	SER	0	0.017	0.027	47.933	0.001	0.001	0.000	0.000	0.000	0.000
239	A	352	TRP	0	0.036	-0.010	45.412	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	353	SER	0	0.029	0.006	44.107	0.001	0.001	0.000	0.000	0.000	0.000
241	A	354	SER	0	-0.033	-0.014	42.786	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	355	PHE	0	0.051	0.049	35.639	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	356	VAL	0	0.007	-0.001	40.454	0.000	0.000	0.000	0.000	0.000	0.000
244	A	357	ASN	0	0.021	0.010	36.039	0.001	0.001	0.000	0.000	0.000	0.000
245	A	358	PRO	0	0.013	-0.003	36.589	0.004	0.004	0.000	0.000	0.000	0.000
246	A	359	TRP	0	0.006	0.017	33.221	0.002	0.002	0.000	0.000	0.000	0.000
247	A	360	SER	0	0.001	0.013	39.582	0.003	0.003	0.000	0.000	0.000	0.000
248	A	361	ARG	1	0.995	1.002	41.345	0.047	0.047	0.000	0.000	0.000	0.000
249	A	362	LYS	1	0.979	0.988	42.265	0.049	0.049	0.000	0.000	0.000	0.000
250	A	363	VAL	0	0.008	-0.001	41.666	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	364	SER	0	-0.052	-0.013	37.026	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	365	PHE	0	0.020	-0.009	35.436	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	366	ILE	0	-0.028	-0.006	39.928	0.002	0.002	0.000	0.000	0.000	0.000
254	A	367	ILE	0	0.017	0.000	38.756	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	368	GLY	0	-0.003	0.000	42.185	0.004	0.004	0.000	0.000	0.000	0.000
256	A	369	ARG	1	0.960	0.994	42.977	0.061	0.061	0.000	0.000	0.000	0.000
257	A	370	HIS	1	0.792	0.854	43.803	0.066	0.066	0.000	0.000	0.000	0.000
258	A	371	LYS	1	0.848	0.900	46.904	0.046	0.046	0.000	0.000	0.000	0.000
259	A	372	VAL	0	0.015	0.011	47.811	0.002	0.002	0.000	0.000	0.000	0.000
260	A	373	ARG	1	0.840	0.904	50.632	0.045	0.045	0.000	0.000	0.000	0.000
261	A	374	THR	0	0.017	0.015	54.072	0.001	0.001	0.000	0.000	0.000	0.000
262	A	375	SER	0	0.002	-0.022	53.495	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	376	PRO	0	-0.019	0.013	51.829	0.002	0.002	0.000	0.000	0.000	0.000
264	A	377	LEU	0	-0.008	-0.018	55.065	0.000	0.000	0.000	0.000	0.000	0.000
265	A	378	ASN	0	-0.042	-0.011	53.775	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	379	GLU	-1	-0.792	-0.878	52.989	-0.046	-0.046	0.000	0.000	0.000	0.000
267	A	380	ASP	-1	-0.720	-0.843	48.080	-0.058	-0.058	0.000	0.000	0.000	0.000
268	A	381	VAL	0	-0.079	-0.036	46.015	0.001	0.001	0.000	0.000	0.000	0.000
269	A	382	PHE	0	-0.014	-0.025	41.581	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	383	ALA	0	0.012	0.032	46.276	0.000	0.000	0.000	0.000	0.000	0.000
271	A	384	THR	0	0.007	0.001	47.542	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	385	ARG	1	0.856	0.934	48.714	0.047	0.047	0.000	0.000	0.000	0.000
273	A	386	ILE	0	0.009	0.014	49.235	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	387	LYS	1	0.879	0.923	47.235	0.054	0.054	0.000	0.000	0.000	0.000
275	A	388	LYS	1	0.819	0.936	50.761	0.037	0.037	0.000	0.000	0.000	0.000
276	A	389	ALA	0	0.034	0.012	48.269	0.000	0.000	0.000	0.000	0.000	0.000
277	A	390	ALA	0	0.059	0.009	49.939	0.000	0.000	0.000	0.000	0.000	0.000
278	A	391	SER	0	0.041	0.030	52.501	0.001	0.001	0.000	0.000	0.000	0.000
279	A	392	ASN	0	-0.028	-0.053	50.396	0.001	0.001	0.000	0.000	0.000	0.000
280	A	393	ASP	-1	-0.857	-0.928	49.445	-0.043	-0.043	0.000	0.000	0.000	0.000
281	A	394	LYS	1	0.897	0.963	51.863	0.034	0.034	0.000	0.000	0.000	0.000
282	A	395	ASP	-1	-0.724	-0.851	54.774	-0.038	-0.038	0.000	0.000	0.000	0.000
283	A	396	ILE	0	-0.034	0.001	48.920	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	397	ALA	0	0.012	-0.003	50.108	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	398	GLU	-1	-0.908	-0.937	51.114	-0.032	-0.032	0.000	0.000	0.000	0.000
286	A	399	LEU	0	0.021	-0.001	52.434	0.000	0.000	0.000	0.000	0.000	0.000
287	A	400	GLN	0	0.000	0.010	45.789	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	401	GLU	-1	-0.841	-0.898	48.898	-0.037	-0.037	0.000	0.000	0.000	0.000
289	A	402	GLN	0	-0.005	-0.012	50.606	0.000	0.000	0.000	0.000	0.000	0.000
290	A	403	ILE	0	-0.020	-0.023	48.153	0.000	0.000	0.000	0.000	0.000	0.000
291	A	404	HIS	0	0.040	0.016	43.442	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	405	LYS	1	0.877	0.936	47.814	0.033	0.033	0.000	0.000	0.000	0.000
293	A	406	LEU	0	-0.055	-0.023	50.440	0.000	0.000	0.000	0.000	0.000	0.000
294	A	407	LEU	0	-0.008	-0.006	45.774	0.000	0.000	0.000	0.000	0.000	0.000
295	A	408	LEU	0	-0.058	-0.030	45.477	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	409	GLN	0	-0.070	-0.032	47.613	0.002	0.002	0.000	0.000	0.000	0.000
297	A	410	PRO	0	-0.027	-0.019	47.068	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	411	VAL	0	-0.020	0.007	46.715	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:104:GLY)