FMO DATABASE

FMODB ID: K34Y3

Calculation Name: 4A8J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4A8J

Chain ID: A

ChEMBL ID:

UniProt ID: Q02884

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	277
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4001298.10258
FMO2-HF: Nuclear repulsion	3892094.175896
FMO2-HF: Total energy	-109203.926684
FMO2-MP2: Total energy	-109524.286489

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:67:GLY)

Summations of interaction energy for fragment #1(A:67: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.
-6.385	-2.659	0.948	-2.028	-2.648	-0.007

Interaction energy analysis for fragmet #1(A:67:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.005

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	69	ASP	-1	-0.796	-0.880	3.797	-1.978	-0.896	-0.014	-0.513	-0.556	0.001
4	A	70	SER	0	-0.005	-0.014	6.959	0.046	0.046	0.000	0.000	0.000	0.000
5	A	71	SER	0	-0.138	-0.079	8.119	0.255	0.255	0.000	0.000	0.000	0.000
6	A	72	HIS	0	-0.009	0.003	8.149	0.166	0.166	0.000	0.000	0.000	0.000
7	A	73	VAL	0	-0.002	-0.017	10.352	0.052	0.052	0.000	0.000	0.000	0.000
8	A	74	GLY	0	0.000	-0.002	12.215	0.060	0.060	0.000	0.000	0.000	0.000
9	A	75	VAL	0	-0.036	-0.008	8.188	0.071	0.071	0.000	0.000	0.000	0.000
10	A	76	ARG	1	0.910	0.975	11.469	0.196	0.196	0.000	0.000	0.000	0.000
11	A	77	PRO	0	0.014	-0.001	13.255	0.008	0.008	0.000	0.000	0.000	0.000
12	A	78	SER	0	-0.006	-0.013	14.436	0.033	0.033	0.000	0.000	0.000	0.000
13	A	79	PRO	0	-0.037	-0.032	16.816	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	80	ALA	0	-0.009	0.018	19.796	0.008	0.008	0.000	0.000	0.000	0.000
15	A	81	THR	0	-0.017	-0.046	16.529	0.000	0.000	0.000	0.000	0.000	0.000
16	A	82	SER	0	-0.014	-0.001	15.633	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	83	GLN	0	0.017	0.040	12.252	-0.051	-0.051	0.000	0.000	0.000	0.000
18	A	84	PRO	0	0.051	0.019	7.852	0.026	0.026	0.000	0.000	0.000	0.000
19	A	85	THR	0	-0.021	0.005	10.565	0.096	0.096	0.000	0.000	0.000	0.000
20	A	86	THR	0	-0.016	-0.020	11.648	-0.041	-0.041	0.000	0.000	0.000	0.000
21	A	87	SER	0	0.002	-0.007	13.701	0.043	0.043	0.000	0.000	0.000	0.000
22	A	88	THR	0	-0.021	-0.059	16.641	0.018	0.018	0.000	0.000	0.000	0.000
23	A	89	GLY	0	-0.009	-0.011	19.081	0.016	0.016	0.000	0.000	0.000	0.000
24	A	90	SER	0	-0.027	-0.006	21.051	0.002	0.002	0.000	0.000	0.000	0.000
25	A	91	ALA	0	0.039	0.014	23.106	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	92	ASP	-1	-0.789	-0.896	24.524	-0.052	-0.052	0.000	0.000	0.000	0.000
27	A	93	LEU	0	0.022	0.008	22.745	0.002	0.002	0.000	0.000	0.000	0.000
28	A	94	ASP	-1	-0.744	-0.826	20.095	-0.091	-0.091	0.000	0.000	0.000	0.000
29	A	95	SER	0	-0.064	-0.040	21.993	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	96	ILE	0	0.022	0.016	24.740	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	97	LEU	0	-0.035	-0.023	19.529	0.004	0.004	0.000	0.000	0.000	0.000
32	A	98	GLY	0	-0.003	0.001	22.172	0.001	0.001	0.000	0.000	0.000	0.000
33	A	99	HIS	0	-0.025	-0.010	17.687	-0.027	-0.027	0.000	0.000	0.000	0.000
34	A	100	MET	0	-0.018	-0.005	18.457	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	101	GLY	0	0.028	0.031	17.477	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	102	LEU	0	-0.006	-0.005	15.007	0.010	0.010	0.000	0.000	0.000	0.000
37	A	103	PRO	0	-0.014	-0.011	13.605	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	104	LEU	0	-0.005	-0.017	7.128	0.042	0.042	0.000	0.000	0.000	0.000
39	A	105	GLY	0	0.058	0.035	10.179	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	106	ASN	0	-0.119	-0.050	11.022	0.001	0.001	0.000	0.000	0.000	0.000
41	A	107	SER	0	-0.003	-0.018	14.539	0.009	0.009	0.000	0.000	0.000	0.000
42	A	108	VAL	0	-0.026	-0.012	17.248	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	109	LEU	0	-0.028	-0.005	20.492	0.010	0.010	0.000	0.000	0.000	0.000
44	A	110	VAL	0	-0.004	-0.010	23.792	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	111	GLU	-1	-0.739	-0.836	26.396	0.034	0.034	0.000	0.000	0.000	0.000
46	A	112	GLU	-1	-0.742	-0.846	29.807	0.013	0.013	0.000	0.000	0.000	0.000
47	A	113	GLN	0	-0.033	-0.024	32.909	0.004	0.004	0.000	0.000	0.000	0.000
48	A	114	SER	0	-0.021	-0.021	36.546	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	115	THR	0	0.005	-0.009	37.878	0.002	0.002	0.000	0.000	0.000	0.000
50	A	116	THR	0	-0.070	-0.032	36.297	0.001	0.001	0.000	0.000	0.000	0.000
51	A	117	GLU	-1	-0.841	-0.931	32.582	0.041	0.041	0.000	0.000	0.000	0.000
52	A	118	PHE	0	0.000	-0.006	32.511	0.000	0.000	0.000	0.000	0.000	0.000
53	A	119	HIS	0	-0.019	0.002	28.243	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	120	SER	0	-0.043	-0.028	27.431	0.001	0.001	0.000	0.000	0.000	0.000
55	A	121	ILE	0	-0.028	-0.014	27.414	0.002	0.002	0.000	0.000	0.000	0.000
56	A	122	LEU	0	0.029	0.014	24.733	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	123	GLY	0	0.059	0.032	22.884	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	124	LYS	1	0.845	0.911	22.402	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	125	LEU	0	-0.010	0.001	22.913	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	126	PHE	0	0.043	0.028	15.560	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	127	ALA	0	-0.008	-0.010	18.088	0.000	0.000	0.000	0.000	0.000	0.000
62	A	128	ALA	0	0.000	-0.008	18.844	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	129	GLN	0	0.042	0.006	17.129	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	130	GLY	0	0.029	0.007	15.236	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	131	ILE	0	-0.028	-0.012	15.818	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	132	VAL	0	-0.010	-0.012	18.206	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	133	HIS	0	-0.064	-0.028	14.059	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	134	ASN	0	-0.041	-0.022	14.377	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	135	ARG	1	0.714	0.820	15.369	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	136	ILE	0	-0.062	-0.001	16.696	0.000	0.000	0.000	0.000	0.000	0.000
71	A	145	ARG	1	0.885	0.924	15.964	0.202	0.202	0.000	0.000	0.000	0.000
72	A	146	ASN	0	-0.006	-0.035	9.378	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	147	GLY	0	0.105	0.049	11.649	-0.076	-0.076	0.000	0.000	0.000	0.000
74	A	148	ASP	-1	-0.874	-0.890	9.504	-0.096	-0.096	0.000	0.000	0.000	0.000
75	A	149	THR	0	-0.048	-0.024	9.668	-0.074	-0.074	0.000	0.000	0.000	0.000
76	A	150	HIS	0	-0.068	-0.011	11.397	0.048	0.048	0.000	0.000	0.000	0.000
77	A	151	VAL	0	0.001	-0.001	12.940	0.014	0.014	0.000	0.000	0.000	0.000
78	A	152	ILE	0	0.006	0.004	13.390	0.017	0.017	0.000	0.000	0.000	0.000
79	A	153	VAL	0	0.000	0.004	16.987	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	154	LEU	0	-0.019	-0.001	20.549	0.007	0.007	0.000	0.000	0.000	0.000
81	A	155	SER	0	0.044	-0.008	22.441	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	156	LEU	0	0.009	-0.008	25.974	0.007	0.007	0.000	0.000	0.000	0.000
83	A	157	ASN	0	0.013	0.011	28.553	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	158	GLN	0	0.023	-0.001	27.169	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	159	MET	0	-0.014	-0.003	28.058	0.001	0.001	0.000	0.000	0.000	0.000
86	A	160	PHE	0	0.053	0.034	22.245	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	161	ALA	0	0.013	-0.003	24.496	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	162	LYS	1	0.894	0.939	25.627	-0.071	-0.071	0.000	0.000	0.000	0.000
89	A	163	GLU	-1	-0.876	-0.941	28.358	0.033	0.033	0.000	0.000	0.000	0.000
90	A	164	LEU	0	-0.041	0.003	22.169	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	165	PRO	0	0.014	0.013	25.320	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	166	GLY	0	0.032	0.021	25.831	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	167	ILE	0	-0.019	-0.012	23.533	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	168	TYR	0	-0.006	-0.003	27.304	0.005	0.005	0.000	0.000	0.000	0.000
95	A	234	TYR	0	0.035	0.001	16.082	0.014	0.014	0.000	0.000	0.000	0.000
96	A	235	LYS	1	0.905	0.934	19.071	0.159	0.159	0.000	0.000	0.000	0.000
97	A	236	ASP	-1	-0.781	-0.872	18.788	-0.176	-0.176	0.000	0.000	0.000	0.000
98	A	237	TYR	0	0.017	0.013	14.609	0.001	0.001	0.000	0.000	0.000	0.000
99	A	238	ASN	0	-0.039	-0.029	17.732	0.015	0.015	0.000	0.000	0.000	0.000
100	A	239	HIS	0	-0.040	-0.004	19.507	0.006	0.006	0.000	0.000	0.000	0.000
101	A	240	GLN	0	0.065	0.039	23.257	0.010	0.010	0.000	0.000	0.000	0.000
102	A	241	PHE	0	0.008	-0.003	21.523	0.002	0.002	0.000	0.000	0.000	0.000
103	A	242	ASP	-1	-0.744	-0.835	27.122	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	243	ILE	0	0.053	0.018	29.052	0.004	0.004	0.000	0.000	0.000	0.000
105	A	244	THR	0	-0.089	-0.057	31.131	0.004	0.004	0.000	0.000	0.000	0.000
106	A	245	THR	0	-0.046	-0.020	30.736	0.002	0.002	0.000	0.000	0.000	0.000
107	A	246	ARG	1	0.888	0.930	29.341	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	247	LEU	0	-0.010	0.009	22.926	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	248	MET	0	-0.023	0.013	26.944	0.006	0.006	0.000	0.000	0.000	0.000
110	A	249	PRO	0	0.015	0.005	25.716	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	250	ALA	0	0.047	0.012	25.791	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	251	PRO	0	0.008	0.002	21.454	0.001	0.001	0.000	0.000	0.000	0.000
113	A	252	ILE	0	0.006	0.011	21.158	0.005	0.005	0.000	0.000	0.000	0.000
114	A	253	ALA	0	0.022	0.001	21.062	0.009	0.009	0.000	0.000	0.000	0.000
115	A	254	SER	0	0.002	0.006	17.741	0.016	0.016	0.000	0.000	0.000	0.000
116	A	255	GLU	-1	-0.764	-0.864	16.542	0.072	0.072	0.000	0.000	0.000	0.000
117	A	256	LEU	0	-0.033	-0.011	16.859	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	257	THR	0	0.008	-0.008	17.250	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	258	PHE	0	-0.047	-0.020	19.554	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	259	ILE	0	-0.005	-0.004	18.518	0.012	0.012	0.000	0.000	0.000	0.000
121	A	260	ALA	0	0.039	0.016	22.813	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	261	PRO	0	0.029	0.009	26.083	0.009	0.009	0.000	0.000	0.000	0.000
123	A	262	THR	0	0.018	0.002	26.968	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	263	GLN	0	-0.070	-0.022	24.365	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	264	PRO	0	0.075	0.024	28.124	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	265	VAL	0	0.092	0.049	24.472	0.015	0.015	0.000	0.000	0.000	0.000
127	A	266	SER	0	0.008	0.002	23.754	0.017	0.017	0.000	0.000	0.000	0.000
128	A	267	THR	0	-0.014	-0.007	22.844	0.022	0.022	0.000	0.000	0.000	0.000
129	A	268	ILE	0	0.033	0.031	21.248	0.024	0.024	0.000	0.000	0.000	0.000
130	A	269	LEU	0	0.003	0.003	19.087	0.028	0.028	0.000	0.000	0.000	0.000
131	A	270	SER	0	-0.033	-0.005	17.921	0.059	0.059	0.000	0.000	0.000	0.000
132	A	271	GLN	0	0.016	-0.004	17.915	0.045	0.045	0.000	0.000	0.000	0.000
133	A	272	ILE	0	0.038	0.028	14.657	0.039	0.039	0.000	0.000	0.000	0.000
134	A	273	GLU	-1	-0.748	-0.844	12.772	0.661	0.661	0.000	0.000	0.000	0.000
135	A	274	GLN	0	-0.012	-0.006	13.018	0.117	0.117	0.000	0.000	0.000	0.000
136	A	275	THR	0	-0.023	-0.017	14.012	0.058	0.058	0.000	0.000	0.000	0.000
137	A	276	ILE	0	0.026	0.013	8.546	0.067	0.067	0.000	0.000	0.000	0.000
138	A	277	LYS	1	0.866	0.938	9.161	-0.432	-0.432	0.000	0.000	0.000	0.000
139	A	278	ARG	1	0.919	0.957	10.384	-0.285	-0.285	0.000	0.000	0.000	0.000
140	A	279	ASN	0	-0.061	-0.021	10.320	-0.135	-0.135	0.000	0.000	0.000	0.000
141	A	280	ASP	-1	-0.794	-0.909	6.755	2.215	2.215	0.000	0.000	0.000	0.000
142	A	281	LYS	1	0.886	0.950	4.239	-1.286	-1.048	-0.001	-0.051	-0.186	0.000
143	A	282	LYS	1	0.889	0.967	5.750	-1.353	-1.353	0.000	0.000	0.000	0.000
144	A	283	LEU	0	0.028	0.017	6.408	0.252	0.252	0.000	0.000	0.000	0.000
145	A	284	ILE	0	-0.073	-0.048	7.926	0.081	0.081	0.000	0.000	0.000	0.000
146	A	285	ARG	1	0.841	0.928	10.132	0.023	0.023	0.000	0.000	0.000	0.000
147	A	286	ILE	0	0.013	0.007	13.230	0.013	0.013	0.000	0.000	0.000	0.000
148	A	287	VAL	0	-0.012	-0.015	15.760	-0.029	-0.029	0.000	0.000	0.000	0.000
149	A	288	ILE	0	-0.008	-0.015	19.350	0.012	0.012	0.000	0.000	0.000	0.000
150	A	289	PRO	0	-0.014	0.006	22.414	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	290	SER	0	-0.024	-0.014	25.501	0.004	0.004	0.000	0.000	0.000	0.000
152	A	291	LEU	0	-0.007	-0.006	24.608	0.004	0.004	0.000	0.000	0.000	0.000
153	A	292	LEU	0	-0.029	-0.025	27.548	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	293	HIS	0	0.094	0.054	30.730	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	294	PRO	0	0.049	0.011	32.928	0.005	0.005	0.000	0.000	0.000	0.000
156	A	295	ALA	0	-0.034	0.003	35.689	0.000	0.000	0.000	0.000	0.000	0.000
157	A	296	MET	0	-0.080	-0.023	29.510	0.005	0.005	0.000	0.000	0.000	0.000
158	A	297	TYR	0	-0.013	-0.011	26.429	0.012	0.012	0.000	0.000	0.000	0.000
159	A	298	PRO	0	0.048	0.026	31.927	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	299	PRO	0	0.084	0.013	34.396	0.003	0.003	0.000	0.000	0.000	0.000
161	A	300	LYS	1	0.807	0.904	33.214	-0.086	-0.086	0.000	0.000	0.000	0.000
162	A	301	MET	0	-0.028	-0.011	28.262	0.004	0.004	0.000	0.000	0.000	0.000
163	A	302	PHE	0	-0.009	-0.019	31.371	0.002	0.002	0.000	0.000	0.000	0.000
164	A	303	GLU	-1	-0.840	-0.892	33.807	0.072	0.072	0.000	0.000	0.000	0.000
165	A	304	SER	0	0.033	0.000	31.894	0.005	0.005	0.000	0.000	0.000	0.000
166	A	305	SER	0	0.011	0.002	30.123	0.003	0.003	0.000	0.000	0.000	0.000
167	A	306	GLU	-1	-0.915	-0.941	29.012	0.115	0.115	0.000	0.000	0.000	0.000
168	A	307	ILE	0	0.056	0.028	26.455	0.012	0.012	0.000	0.000	0.000	0.000
169	A	308	ILE	0	-0.008	-0.012	26.162	0.007	0.007	0.000	0.000	0.000	0.000
170	A	309	GLY	0	0.045	0.034	25.129	0.007	0.007	0.000	0.000	0.000	0.000
171	A	310	LEU	0	-0.020	-0.012	22.069	0.017	0.017	0.000	0.000	0.000	0.000
172	A	311	MET	0	-0.004	-0.009	21.553	0.017	0.017	0.000	0.000	0.000	0.000
173	A	312	HIS	0	0.024	0.023	20.736	0.017	0.017	0.000	0.000	0.000	0.000
174	A	313	GLY	0	0.019	0.007	19.604	0.016	0.016	0.000	0.000	0.000	0.000
175	A	314	VAL	0	-0.022	-0.039	16.730	0.038	0.038	0.000	0.000	0.000	0.000
176	A	315	ARG	1	0.888	0.939	15.840	-0.064	-0.064	0.000	0.000	0.000	0.000
177	A	316	SER	0	-0.035	-0.022	15.440	0.026	0.026	0.000	0.000	0.000	0.000
178	A	317	LEU	0	-0.024	-0.019	12.847	0.046	0.046	0.000	0.000	0.000	0.000
179	A	318	VAL	0	-0.036	-0.008	11.240	0.083	0.083	0.000	0.000	0.000	0.000
180	A	319	LYS	1	0.822	0.885	10.874	-0.089	-0.089	0.000	0.000	0.000	0.000
181	A	320	LYS	1	0.859	0.941	10.630	-0.534	-0.534	0.000	0.000	0.000	0.000
182	A	321	TYR	0	-0.078	-0.073	6.632	0.100	0.100	0.000	0.000	0.000	0.000
183	A	322	TYR	0	0.012	-0.013	6.690	0.094	0.094	0.000	0.000	0.000	0.000
184	A	323	GLU	-1	-0.891	-0.936	3.061	-1.918	-0.012	0.375	-1.033	-1.248	-0.009
185	A	324	ARG	1	0.810	0.898	2.667	-3.481	-2.981	0.588	-0.431	-0.658	0.001
186	A	325	VAL	0	-0.024	0.008	5.407	-0.114	-0.114	0.000	0.000	0.000	0.000
187	A	326	VAL	0	-0.008	0.019	9.032	-0.065	-0.065	0.000	0.000	0.000	0.000
188	A	327	LEU	0	-0.026	-0.014	12.477	0.033	0.033	0.000	0.000	0.000	0.000
189	A	328	PHE	0	0.046	0.032	15.931	-0.024	-0.024	0.000	0.000	0.000	0.000
190	A	329	ALA	0	-0.004	-0.008	19.263	0.016	0.016	0.000	0.000	0.000	0.000
191	A	330	SER	0	-0.011	-0.018	22.491	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	331	ILE	0	-0.005	-0.006	26.113	0.007	0.007	0.000	0.000	0.000	0.000
193	A	332	SER	0	0.062	0.036	29.380	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	333	ILE	0	-0.027	-0.033	31.884	0.003	0.003	0.000	0.000	0.000	0.000
195	A	334	ASP	-1	-0.819	-0.899	34.285	0.022	0.022	0.000	0.000	0.000	0.000
196	A	335	ILE	0	-0.037	-0.018	35.845	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	336	ILE	0	-0.045	-0.006	32.614	0.004	0.004	0.000	0.000	0.000	0.000
198	A	337	THR	0	-0.010	0.003	35.825	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	338	PRO	0	0.103	0.019	35.887	0.003	0.003	0.000	0.000	0.000	0.000
200	A	339	PRO	0	0.026	0.008	35.294	0.001	0.001	0.000	0.000	0.000	0.000
201	A	340	LEU	0	0.018	0.017	30.976	0.002	0.002	0.000	0.000	0.000	0.000
202	A	341	LEU	0	0.042	0.021	30.741	0.004	0.004	0.000	0.000	0.000	0.000
203	A	342	VAL	0	-0.039	-0.023	30.527	0.001	0.001	0.000	0.000	0.000	0.000
204	A	343	LEU	0	-0.007	-0.004	29.443	0.002	0.002	0.000	0.000	0.000	0.000
205	A	344	LEU	0	0.007	-0.001	26.724	0.006	0.006	0.000	0.000	0.000	0.000
206	A	345	ARG	1	0.820	0.865	25.573	-0.024	-0.024	0.000	0.000	0.000	0.000
207	A	346	ASN	0	-0.033	-0.005	25.339	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	347	MET	0	-0.058	-0.013	22.334	0.009	0.009	0.000	0.000	0.000	0.000
209	A	348	PHE	0	0.032	0.016	20.469	0.017	0.017	0.000	0.000	0.000	0.000
210	A	349	ASP	-1	-0.769	-0.849	17.304	0.073	0.073	0.000	0.000	0.000	0.000
211	A	350	SER	0	-0.017	-0.012	20.316	-0.016	-0.016	0.000	0.000	0.000	0.000
212	A	351	VAL	0	0.003	-0.005	22.501	0.010	0.010	0.000	0.000	0.000	0.000
213	A	352	ILE	0	-0.003	0.007	24.988	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	353	ASN	0	-0.038	-0.031	27.606	0.003	0.003	0.000	0.000	0.000	0.000
215	A	354	LEU	0	0.006	0.006	29.712	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	355	GLU	-1	-0.804	-0.895	32.944	0.007	0.007	0.000	0.000	0.000	0.000
217	A	356	PRO	0	-0.014	0.000	36.241	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	357	PHE	0	0.002	0.003	38.693	0.001	0.001	0.000	0.000	0.000	0.000
219	A	358	ASN	0	0.022	0.007	42.083	0.000	0.000	0.000	0.000	0.000	0.000
220	A	359	GLN	0	-0.021	-0.012	44.955	0.000	0.000	0.000	0.000	0.000	0.000
221	A	360	GLU	-1	-0.852	-0.920	48.065	0.001	0.001	0.000	0.000	0.000	0.000
222	A	361	MET	0	-0.001	0.001	44.631	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	362	THR	0	0.014	-0.005	44.901	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	363	GLU	-1	-0.878	-0.933	46.593	0.001	0.001	0.000	0.000	0.000	0.000
225	A	364	PHE	0	-0.077	-0.046	48.303	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	365	LEU	0	0.006	0.004	43.722	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	366	GLU	-1	-0.953	-0.974	47.934	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	367	ARG	1	0.888	0.948	49.354	0.003	0.003	0.000	0.000	0.000	0.000
229	A	368	VAL	0	-0.033	-0.008	49.588	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	369	TYR	0	-0.024	-0.023	45.213	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	370	LYS	1	1.001	1.017	49.519	0.007	0.007	0.000	0.000	0.000	0.000
232	A	371	SER	0	-0.043	-0.026	51.861	0.000	0.000	0.000	0.000	0.000	0.000
233	A	372	GLN	0	-0.029	-0.020	47.357	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	373	PRO	0	0.129	0.054	46.324	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	374	GLY	0	-0.052	-0.019	42.731	0.000	0.000	0.000	0.000	0.000	0.000
236	A	375	LYS	1	0.876	0.923	41.543	0.020	0.020	0.000	0.000	0.000	0.000
237	A	376	ILE	0	-0.021	0.009	42.548	0.000	0.000	0.000	0.000	0.000	0.000
238	A	377	GLN	0	-0.033	-0.022	37.973	0.001	0.001	0.000	0.000	0.000	0.000
239	A	378	HIS	0	0.035	-0.003	37.331	0.001	0.001	0.000	0.000	0.000	0.000
240	A	379	GLY	0	0.067	0.037	37.710	0.003	0.003	0.000	0.000	0.000	0.000
241	A	380	LEU	0	-0.025	0.010	36.577	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	381	VAL	0	-0.043	-0.025	29.851	0.003	0.003	0.000	0.000	0.000	0.000
243	A	382	HIS	0	-0.048	-0.030	32.587	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	383	ILE	0	0.026	0.010	27.357	0.003	0.003	0.000	0.000	0.000	0.000
245	A	384	LEU	0	-0.043	-0.033	28.672	0.000	0.000	0.000	0.000	0.000	0.000
246	A	385	LYS	1	0.828	0.922	22.931	-0.031	-0.031	0.000	0.000	0.000	0.000
247	A	386	LEU	0	0.005	0.008	23.349	0.000	0.000	0.000	0.000	0.000	0.000
248	A	387	PRO	0	0.060	0.035	18.046	0.004	0.004	0.000	0.000	0.000	0.000
249	A	388	VAL	0	-0.010	0.018	17.090	-0.014	-0.014	0.000	0.000	0.000	0.000
250	A	389	PHE	0	-0.033	-0.035	19.878	0.002	0.002	0.000	0.000	0.000	0.000
251	A	390	THR	0	0.027	0.008	23.484	0.002	0.002	0.000	0.000	0.000	0.000
252	A	391	ASP	-1	-0.875	-0.937	20.491	0.027	0.027	0.000	0.000	0.000	0.000
253	A	392	ARG	1	0.802	0.894	21.531	0.069	0.069	0.000	0.000	0.000	0.000
254	A	393	GLY	0	0.006	0.005	24.315	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	394	GLU	-1	-0.794	-0.864	25.827	-0.053	-0.053	0.000	0.000	0.000	0.000
256	A	395	MET	0	-0.010	0.007	28.761	0.006	0.006	0.000	0.000	0.000	0.000
257	A	396	ARG	1	0.866	0.909	25.743	0.043	0.043	0.000	0.000	0.000	0.000
258	A	397	VAL	0	-0.036	-0.016	29.823	0.000	0.000	0.000	0.000	0.000	0.000
259	A	398	LEU	0	-0.004	0.004	32.045	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	399	LYS	1	0.935	0.959	33.430	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	400	SER	0	0.028	0.005	36.071	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	401	GLU	-1	-0.892	-0.939	35.160	-0.024	-0.024	0.000	0.000	0.000	0.000
263	A	402	TRP	0	-0.020	-0.011	31.991	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	403	ALA	0	0.019	0.019	34.831	0.004	0.004	0.000	0.000	0.000	0.000
265	A	404	PHE	0	-0.013	0.002	32.747	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	405	LYS	1	0.791	0.889	34.196	0.026	0.026	0.000	0.000	0.000	0.000
267	A	406	ASN	0	0.006	-0.005	33.966	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	407	GLY	0	0.052	0.023	34.677	0.001	0.001	0.000	0.000	0.000	0.000
269	A	408	ARG	1	0.906	0.940	35.961	0.017	0.017	0.000	0.000	0.000	0.000
270	A	409	LYS	1	0.779	0.859	33.465	0.019	0.019	0.000	0.000	0.000	0.000
271	A	410	LYS	1	0.905	0.956	31.158	0.040	0.040	0.000	0.000	0.000	0.000
272	A	411	PHE	0	0.018	0.023	29.180	0.002	0.002	0.000	0.000	0.000	0.000
273	A	412	GLU	-1	-0.880	-0.920	29.905	-0.032	-0.032	0.000	0.000	0.000	0.000
274	A	413	ILE	0	-0.018	-0.028	28.083	0.006	0.006	0.000	0.000	0.000	0.000
275	A	414	GLU	-1	-0.839	-0.899	31.841	-0.030	-0.030	0.000	0.000	0.000	0.000
276	A	415	GLN	0	-0.010	-0.013	34.482	0.002	0.002	0.000	0.000	0.000	0.000
277	A	416	TRP	0	-0.023	0.000	36.598	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:67:GLY)