FMO DATABASE

FMODB ID: K9YG3

Calculation Name: 4F47-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4F47

Chain ID: A

ChEMBL ID:

UniProt ID: B2HI06

Base Structure: X-ray

Registration Date: 2023-09-20

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	238
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2789771.47167
FMO2-HF: Nuclear repulsion	2698197.26207
FMO2-HF: Total energy	-91574.2096
FMO2-MP2: Total energy	-91837.827325

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:15:GLY)

Summations of interaction energy for fragment #1(A:15: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.
-1.447	0.365	0.225	-0.916	-1.121	0.001

Interaction energy analysis for fragmet #1(A:15:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

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

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	17	ASP	-1	-0.737	-0.826	3.882	-3.548	-2.454	-0.002	-0.610	-0.482	0.002
4	A	18	ALA	0	-0.040	-0.029	6.646	0.867	0.867	0.000	0.000	0.000	0.000
5	A	19	LEU	0	-0.020	0.001	2.753	-0.429	-0.124	0.192	-0.173	-0.324	-0.001
6	A	20	VAL	0	0.011	-0.009	6.880	0.113	0.113	0.000	0.000	0.000	0.000
7	A	21	GLU	-1	-0.820	-0.863	10.106	0.404	0.404	0.000	0.000	0.000	0.000
8	A	22	GLN	0	-0.005	0.000	12.280	-0.076	-0.076	0.000	0.000	0.000	0.000
9	A	23	ARG	1	0.826	0.882	14.107	-0.172	-0.172	0.000	0.000	0.000	0.000
10	A	24	GLY	0	0.063	0.027	18.141	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	25	HIS	0	-0.046	-0.035	20.795	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	26	THR	0	0.036	0.025	18.493	-0.032	-0.032	0.000	0.000	0.000	0.000
13	A	27	LEU	0	0.007	0.006	15.134	0.023	0.023	0.000	0.000	0.000	0.000
14	A	28	ILE	0	-0.013	-0.012	13.176	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	29	VAL	0	0.014	0.009	11.823	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	30	THR	0	-0.002	-0.004	8.697	0.111	0.111	0.000	0.000	0.000	0.000
17	A	31	MET	0	0.023	0.004	8.693	-0.328	-0.328	0.000	0.000	0.000	0.000
18	A	32	ASN	0	-0.069	-0.046	2.938	1.882	2.295	0.035	-0.133	-0.315	0.000
19	A	33	ARG	1	0.862	0.930	5.631	0.835	0.835	0.000	0.000	0.000	0.000
20	A	34	PRO	0	0.068	0.049	6.192	0.385	0.385	0.000	0.000	0.000	0.000
21	A	35	SER	0	-0.011	-0.006	8.243	0.135	0.135	0.000	0.000	0.000	0.000
22	A	36	ARG	1	0.881	0.921	10.332	0.776	0.776	0.000	0.000	0.000	0.000
23	A	37	ARG	1	0.973	0.997	12.342	0.407	0.407	0.000	0.000	0.000	0.000
24	A	38	ASN	0	-0.010	0.008	9.816	-0.137	-0.137	0.000	0.000	0.000	0.000
25	A	39	ALA	0	0.035	0.022	11.832	0.061	0.061	0.000	0.000	0.000	0.000
26	A	40	LEU	0	0.040	0.002	12.623	-0.177	-0.177	0.000	0.000	0.000	0.000
27	A	41	SER	0	-0.057	-0.070	10.561	0.069	0.069	0.000	0.000	0.000	0.000
28	A	42	GLY	0	0.053	0.020	13.698	0.040	0.040	0.000	0.000	0.000	0.000
29	A	43	GLU	-1	-0.818	-0.901	6.851	-3.258	-3.258	0.000	0.000	0.000	0.000
30	A	44	MET	0	-0.051	-0.009	10.225	0.132	0.132	0.000	0.000	0.000	0.000
31	A	45	MET	0	-0.022	-0.030	11.110	0.169	0.169	0.000	0.000	0.000	0.000
32	A	46	GLN	0	-0.030	-0.019	13.279	0.122	0.122	0.000	0.000	0.000	0.000
33	A	47	ILE	0	0.035	0.017	7.875	0.093	0.093	0.000	0.000	0.000	0.000
34	A	48	MET	0	-0.057	-0.026	12.026	0.106	0.106	0.000	0.000	0.000	0.000
35	A	49	VAL	0	-0.013	-0.003	14.196	0.101	0.101	0.000	0.000	0.000	0.000
36	A	50	GLU	-1	-0.826	-0.895	13.191	-0.584	-0.584	0.000	0.000	0.000	0.000
37	A	51	ALA	0	-0.028	-0.008	13.582	0.083	0.083	0.000	0.000	0.000	0.000
38	A	52	TRP	0	-0.028	-0.039	15.581	0.067	0.067	0.000	0.000	0.000	0.000
39	A	53	ASP	-1	-0.794	-0.881	19.061	-0.242	-0.242	0.000	0.000	0.000	0.000
40	A	54	ARG	1	0.893	0.961	14.736	0.105	0.105	0.000	0.000	0.000	0.000
41	A	55	VAL	0	-0.006	-0.012	18.567	0.034	0.034	0.000	0.000	0.000	0.000
42	A	56	ASP	-1	-0.812	-0.899	20.971	-0.166	-0.166	0.000	0.000	0.000	0.000
43	A	57	ASN	0	-0.096	-0.052	23.038	0.025	0.025	0.000	0.000	0.000	0.000
44	A	58	ASP	-1	-0.850	-0.926	20.569	-0.032	-0.032	0.000	0.000	0.000	0.000
45	A	59	PRO	0	-0.033	-0.031	23.389	0.000	0.000	0.000	0.000	0.000	0.000
46	A	60	ASP	-1	-0.843	-0.913	23.155	0.033	0.033	0.000	0.000	0.000	0.000
47	A	61	ILE	0	-0.050	-0.011	18.936	0.004	0.004	0.000	0.000	0.000	0.000
48	A	62	ARG	1	0.862	0.930	22.849	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	63	CYS	0	-0.041	-0.001	22.458	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	64	CYS	0	-0.007	0.013	17.718	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	65	ILE	0	0.000	0.008	16.722	0.008	0.008	0.000	0.000	0.000	0.000
52	A	66	LEU	0	0.011	0.006	14.447	-0.032	-0.032	0.000	0.000	0.000	0.000
53	A	67	THR	0	-0.013	-0.027	12.679	0.053	0.053	0.000	0.000	0.000	0.000
54	A	68	GLY	0	-0.008	0.002	11.731	-0.123	-0.123	0.000	0.000	0.000	0.000
55	A	69	ALA	0	0.029	0.020	7.957	0.160	0.160	0.000	0.000	0.000	0.000
56	A	70	GLY	0	-0.021	-0.026	9.890	-0.049	-0.049	0.000	0.000	0.000	0.000
57	A	71	GLY	0	0.025	0.025	11.213	0.007	0.007	0.000	0.000	0.000	0.000
58	A	72	TYR	0	-0.013	-0.018	12.601	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	73	PHE	0	-0.005	0.029	13.888	-0.051	-0.051	0.000	0.000	0.000	0.000
60	A	74	CYS	0	-0.084	-0.068	14.435	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	97	ASP	-1	-0.792	-0.872	29.142	-0.209	-0.209	0.000	0.000	0.000	0.000
62	A	98	PRO	0	0.010	0.008	27.052	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	99	SER	0	-0.070	-0.067	28.032	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	100	ARG	1	0.841	0.891	25.161	0.251	0.251	0.000	0.000	0.000	0.000
65	A	101	ILE	0	-0.014	-0.021	21.365	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	102	ASP	-1	-0.734	-0.839	21.435	-0.287	-0.287	0.000	0.000	0.000	0.000
67	A	103	ALA	0	0.028	0.026	17.062	0.009	0.009	0.000	0.000	0.000	0.000
68	A	104	LEU	0	-0.016	-0.016	18.287	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	105	LEU	0	-0.010	0.015	20.620	0.041	0.041	0.000	0.000	0.000	0.000
70	A	106	LYS	1	0.833	0.920	23.088	0.295	0.295	0.000	0.000	0.000	0.000
71	A	107	GLY	0	0.029	0.011	26.060	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	108	ARG	1	0.729	0.837	22.278	0.265	0.265	0.000	0.000	0.000	0.000
73	A	109	ARG	1	0.802	0.874	25.289	0.167	0.167	0.000	0.000	0.000	0.000
74	A	110	LEU	0	0.023	0.032	20.248	0.006	0.006	0.000	0.000	0.000	0.000
75	A	111	LYS	1	0.944	0.961	24.685	0.146	0.146	0.000	0.000	0.000	0.000
76	A	112	LYS	1	0.823	0.920	24.233	0.104	0.104	0.000	0.000	0.000	0.000
77	A	113	PRO	0	0.006	0.000	24.777	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	114	LEU	0	0.021	0.015	18.785	0.000	0.000	0.000	0.000	0.000	0.000
79	A	115	ILE	0	-0.006	-0.010	21.281	0.000	0.000	0.000	0.000	0.000	0.000
80	A	116	ALA	0	-0.009	-0.001	19.816	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	117	ALA	0	0.031	0.011	17.632	0.033	0.033	0.000	0.000	0.000	0.000
82	A	118	VAL	0	-0.031	-0.005	17.679	-0.031	-0.031	0.000	0.000	0.000	0.000
83	A	119	GLU	-1	-0.749	-0.887	16.319	0.006	0.006	0.000	0.000	0.000	0.000
84	A	120	GLY	0	0.056	0.032	17.623	-0.041	-0.041	0.000	0.000	0.000	0.000
85	A	121	PRO	0	-0.062	-0.045	17.888	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	122	ALA	0	0.063	0.034	18.142	-0.047	-0.047	0.000	0.000	0.000	0.000
87	A	123	ILE	0	-0.026	0.002	20.385	0.012	0.012	0.000	0.000	0.000	0.000
88	A	124	ALA	0	0.028	0.020	21.092	-0.041	-0.041	0.000	0.000	0.000	0.000
89	A	125	GLY	0	0.008	0.003	19.796	0.012	0.012	0.000	0.000	0.000	0.000
90	A	126	GLY	0	0.023	0.018	19.300	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	127	THR	0	0.051	0.000	20.061	0.032	0.032	0.000	0.000	0.000	0.000
92	A	128	GLU	-1	-0.799	-0.847	22.768	-0.246	-0.246	0.000	0.000	0.000	0.000
93	A	129	ILE	0	0.009	0.011	17.666	0.017	0.017	0.000	0.000	0.000	0.000
94	A	130	LEU	0	0.010	0.019	21.755	0.017	0.017	0.000	0.000	0.000	0.000
95	A	131	GLN	0	-0.028	-0.030	23.199	0.032	0.032	0.000	0.000	0.000	0.000
96	A	132	GLY	0	0.035	0.027	24.003	0.015	0.015	0.000	0.000	0.000	0.000
97	A	133	THR	0	-0.050	-0.032	21.032	0.010	0.010	0.000	0.000	0.000	0.000
98	A	134	ASP	-1	-0.785	-0.845	23.926	-0.136	-0.136	0.000	0.000	0.000	0.000
99	A	135	ILE	0	-0.006	0.008	25.306	0.014	0.014	0.000	0.000	0.000	0.000
100	A	136	ARG	1	0.775	0.886	24.134	0.139	0.139	0.000	0.000	0.000	0.000
101	A	137	VAL	0	0.000	0.004	22.600	0.016	0.016	0.000	0.000	0.000	0.000
102	A	138	ALA	0	-0.034	-0.012	22.635	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	139	ALA	0	0.051	0.033	21.118	0.016	0.016	0.000	0.000	0.000	0.000
104	A	140	GLU	-1	-0.906	-0.960	23.200	-0.020	-0.020	0.000	0.000	0.000	0.000
105	A	141	SER	0	-0.067	-0.067	22.890	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	142	ALA	0	-0.098	-0.040	22.167	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	143	LYS	1	0.851	0.929	22.528	0.143	0.143	0.000	0.000	0.000	0.000
108	A	144	PHE	0	0.046	0.021	23.010	-0.028	-0.028	0.000	0.000	0.000	0.000
109	A	145	GLY	0	0.040	0.009	25.381	0.017	0.017	0.000	0.000	0.000	0.000
110	A	146	ILE	0	-0.001	-0.001	25.751	-0.024	-0.024	0.000	0.000	0.000	0.000
111	A	147	SER	0	0.019	0.010	26.641	0.019	0.019	0.000	0.000	0.000	0.000
112	A	148	GLU	-1	-0.825	-0.931	25.568	-0.251	-0.251	0.000	0.000	0.000	0.000
113	A	149	ALA	0	0.076	0.044	28.821	0.002	0.002	0.000	0.000	0.000	0.000
114	A	150	LYS	1	0.808	0.913	29.172	0.172	0.172	0.000	0.000	0.000	0.000
115	A	151	TRP	0	-0.043	-0.026	26.473	0.009	0.009	0.000	0.000	0.000	0.000
116	A	152	SER	0	-0.008	0.002	30.946	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	153	LEU	0	-0.034	-0.004	26.501	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	154	TYR	0	0.034	0.000	29.537	0.012	0.012	0.000	0.000	0.000	0.000
119	A	155	PRO	0	-0.014	-0.001	27.385	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	156	MET	0	0.012	0.002	25.538	0.015	0.015	0.000	0.000	0.000	0.000
121	A	157	GLY	0	-0.009	-0.002	24.707	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	158	GLY	0	0.001	-0.003	25.450	0.008	0.008	0.000	0.000	0.000	0.000
123	A	159	SER	0	-0.011	-0.046	27.334	0.018	0.018	0.000	0.000	0.000	0.000
124	A	160	ALA	0	-0.021	-0.006	29.779	0.013	0.013	0.000	0.000	0.000	0.000
125	A	161	VAL	0	-0.031	-0.005	32.500	0.011	0.011	0.000	0.000	0.000	0.000
126	A	162	ARG	1	0.850	0.915	25.644	0.229	0.229	0.000	0.000	0.000	0.000
127	A	163	LEU	0	0.049	0.037	30.183	0.009	0.009	0.000	0.000	0.000	0.000
128	A	164	VAL	0	-0.006	-0.026	32.743	0.009	0.009	0.000	0.000	0.000	0.000
129	A	165	ARG	1	0.798	0.893	34.382	0.133	0.133	0.000	0.000	0.000	0.000
130	A	166	GLN	0	-0.008	-0.003	29.075	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	167	ILE	0	0.008	0.024	32.591	0.002	0.002	0.000	0.000	0.000	0.000
132	A	168	PRO	0	0.025	0.010	35.449	0.000	0.000	0.000	0.000	0.000	0.000
133	A	169	TYR	0	0.081	0.034	38.448	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	170	THR	0	0.049	0.014	39.386	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	171	VAL	0	0.003	0.008	35.169	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	172	ALA	0	0.005	0.003	34.760	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	173	CYS	0	-0.036	-0.028	35.447	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	174	ASP	-1	-0.784	-0.863	36.488	-0.106	-0.106	0.000	0.000	0.000	0.000
139	A	175	LEU	0	-0.010	-0.006	30.995	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	176	LEU	0	-0.043	-0.022	31.538	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	177	LEU	0	-0.052	-0.018	33.632	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	178	THR	0	-0.019	-0.031	35.448	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	179	GLY	0	0.014	0.017	31.570	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	180	ARG	1	0.785	0.877	30.658	0.090	0.090	0.000	0.000	0.000	0.000
145	A	181	HIS	0	-0.086	-0.051	25.555	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	182	ILE	0	-0.012	0.000	28.456	0.010	0.010	0.000	0.000	0.000	0.000
147	A	183	THR	0	-0.007	-0.046	27.664	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	184	ALA	0	0.066	0.033	26.020	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	185	ALA	0	0.015	0.014	27.872	0.002	0.002	0.000	0.000	0.000	0.000
150	A	186	GLU	-1	-0.749	-0.856	31.584	-0.090	-0.090	0.000	0.000	0.000	0.000
151	A	187	ALA	0	-0.001	-0.005	28.542	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	188	LYS	1	0.865	0.929	30.488	0.048	0.048	0.000	0.000	0.000	0.000
153	A	189	GLU	-1	-0.928	-0.955	31.982	-0.047	-0.047	0.000	0.000	0.000	0.000
154	A	190	MET	0	-0.103	-0.039	32.900	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	191	GLY	0	0.019	-0.001	33.682	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	192	LEU	0	-0.033	-0.001	27.790	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	193	VAL	0	0.002	-0.019	25.779	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	194	GLY	0	0.032	0.024	28.123	0.008	0.008	0.000	0.000	0.000	0.000
159	A	195	HIS	0	-0.046	-0.030	26.998	0.016	0.016	0.000	0.000	0.000	0.000
160	A	196	VAL	0	0.012	0.002	27.026	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	197	VAL	0	-0.054	-0.014	24.086	0.010	0.010	0.000	0.000	0.000	0.000
162	A	198	PRO	0	0.093	0.043	25.363	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	199	ASP	-1	-0.805	-0.877	21.259	-0.030	-0.030	0.000	0.000	0.000	0.000
164	A	200	GLY	0	-0.036	-0.016	18.452	0.025	0.025	0.000	0.000	0.000	0.000
165	A	201	GLN	0	-0.019	-0.009	19.491	0.027	0.027	0.000	0.000	0.000	0.000
166	A	202	ALA	0	0.027	0.009	19.792	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	203	LEU	0	0.015	-0.008	14.273	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	204	THR	0	0.007	-0.003	18.441	0.010	0.010	0.000	0.000	0.000	0.000
169	A	205	LYS	1	0.882	0.935	20.835	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	206	ALA	0	-0.001	-0.009	20.014	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	207	LEU	0	0.009	-0.002	17.505	0.000	0.000	0.000	0.000	0.000	0.000
172	A	208	GLU	-1	-0.847	-0.903	21.540	0.034	0.034	0.000	0.000	0.000	0.000
173	A	209	ILE	0	-0.027	-0.013	24.780	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	210	ALA	0	0.021	-0.001	21.868	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	211	GLU	-1	-0.897	-0.947	22.831	0.062	0.062	0.000	0.000	0.000	0.000
176	A	212	ILE	0	-0.047	-0.020	25.659	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	213	ILE	0	-0.016	-0.011	26.053	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	214	ALA	0	-0.002	0.006	24.984	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	215	ALA	0	-0.059	-0.040	27.091	0.004	0.004	0.000	0.000	0.000	0.000
180	A	216	ASN	0	-0.063	-0.036	30.409	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	217	GLY	0	0.044	0.020	31.629	0.002	0.002	0.000	0.000	0.000	0.000
182	A	218	PRO	0	-0.010	-0.001	29.314	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	219	LEU	0	0.057	0.020	31.199	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	220	ALA	0	0.023	0.010	34.013	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	221	VAL	0	-0.011	-0.002	29.196	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	222	GLN	0	0.018	-0.001	28.838	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	223	ALA	0	0.001	0.013	31.606	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	224	ILE	0	0.029	0.010	34.614	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	225	LEU	0	-0.025	-0.008	27.702	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	226	ARG	1	0.811	0.881	32.389	0.069	0.069	0.000	0.000	0.000	0.000
191	A	227	THR	0	0.006	-0.025	33.853	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	228	ILE	0	-0.028	0.002	33.039	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	229	ARG	1	0.717	0.830	27.260	0.129	0.129	0.000	0.000	0.000	0.000
194	A	230	GLU	-1	-0.840	-0.899	33.912	-0.093	-0.093	0.000	0.000	0.000	0.000
195	A	231	THR	0	-0.017	-0.034	37.107	0.005	0.005	0.000	0.000	0.000	0.000
196	A	232	GLU	-1	-0.869	-0.908	34.341	-0.123	-0.123	0.000	0.000	0.000	0.000
197	A	233	GLY	0	-0.029	-0.017	38.185	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	234	MET	0	-0.058	-0.005	40.737	0.004	0.004	0.000	0.000	0.000	0.000
199	A	235	HIS	0	0.058	0.029	43.975	0.001	0.001	0.000	0.000	0.000	0.000
200	A	236	GLU	-1	-0.872	-0.940	45.761	-0.049	-0.049	0.000	0.000	0.000	0.000
201	A	237	ASN	0	-0.001	-0.004	46.824	0.002	0.002	0.000	0.000	0.000	0.000
202	A	238	GLU	-1	-0.876	-0.913	46.748	-0.051	-0.051	0.000	0.000	0.000	0.000
203	A	239	ALA	0	0.052	0.023	42.778	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	240	PHE	0	0.040	0.016	43.805	0.000	0.000	0.000	0.000	0.000	0.000
205	A	241	LYS	1	0.792	0.884	46.164	0.052	0.052	0.000	0.000	0.000	0.000
206	A	242	ILE	0	-0.040	-0.011	40.436	0.001	0.001	0.000	0.000	0.000	0.000
207	A	243	ASP	-1	-0.808	-0.895	40.866	-0.053	-0.053	0.000	0.000	0.000	0.000
208	A	244	THR	0	-0.017	-0.018	42.272	0.003	0.003	0.000	0.000	0.000	0.000
209	A	245	ARG	1	0.811	0.889	43.774	0.061	0.061	0.000	0.000	0.000	0.000
210	A	246	ILE	0	-0.027	0.008	37.403	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	247	GLY	0	0.046	0.018	39.583	0.001	0.001	0.000	0.000	0.000	0.000
212	A	248	ILE	0	-0.039	-0.023	41.175	0.004	0.004	0.000	0.000	0.000	0.000
213	A	249	GLU	-1	-0.914	-0.964	38.272	-0.049	-0.049	0.000	0.000	0.000	0.000
214	A	250	VAL	0	0.020	0.017	37.543	0.004	0.004	0.000	0.000	0.000	0.000
215	A	251	PHE	0	-0.005	0.004	39.931	0.005	0.005	0.000	0.000	0.000	0.000
216	A	252	LEU	0	-0.001	0.009	42.692	0.004	0.004	0.000	0.000	0.000	0.000
217	A	253	SER	0	-0.005	0.003	38.712	0.004	0.004	0.000	0.000	0.000	0.000
218	A	254	ASP	-1	-0.767	-0.826	39.451	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	255	ASP	-1	-0.696	-0.841	35.030	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	256	ALA	0	-0.051	-0.017	38.544	0.002	0.002	0.000	0.000	0.000	0.000
221	A	257	LYS	1	0.762	0.866	41.208	0.012	0.012	0.000	0.000	0.000	0.000
222	A	258	GLU	-1	-0.702	-0.822	38.112	0.021	0.021	0.000	0.000	0.000	0.000
223	A	259	GLY	0	-0.001	0.004	39.348	0.002	0.002	0.000	0.000	0.000	0.000
224	A	260	PRO	0	-0.002	-0.010	40.169	0.002	0.002	0.000	0.000	0.000	0.000
225	A	261	GLN	0	0.023	0.021	43.438	0.004	0.004	0.000	0.000	0.000	0.000
226	A	262	ALA	0	-0.001	0.006	39.379	0.002	0.002	0.000	0.000	0.000	0.000
227	A	263	PHE	0	0.013	0.012	41.491	0.002	0.002	0.000	0.000	0.000	0.000
228	A	264	ALA	0	0.009	0.007	42.667	0.002	0.002	0.000	0.000	0.000	0.000
229	A	265	GLN	0	-0.044	-0.024	43.624	0.004	0.004	0.000	0.000	0.000	0.000
230	A	266	LYS	1	0.843	0.930	42.642	-0.014	-0.014	0.000	0.000	0.000	0.000
231	A	267	ARG	1	0.790	0.864	38.855	-0.020	-0.020	0.000	0.000	0.000	0.000
232	A	268	LYS	1	0.957	0.972	30.389	-0.037	-0.037	0.000	0.000	0.000	0.000
233	A	269	PRO	0	0.016	0.008	35.247	0.002	0.002	0.000	0.000	0.000	0.000
234	A	270	ASN	0	-0.067	-0.038	34.223	0.005	0.005	0.000	0.000	0.000	0.000
235	A	271	PHE	0	-0.031	-0.005	32.792	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	272	GLN	0	-0.016	-0.027	32.235	0.004	0.004	0.000	0.000	0.000	0.000
237	A	273	ASN	0	-0.032	-0.016	28.797	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	274	ARG	1	0.821	0.862	32.563	-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:15:GLY)