FMO DATABASE

FMODB ID: N15MQ

Calculation Name: 4L7A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4L7A

Chain ID: A

ChEMBL ID:

UniProt ID: A5ZEW7

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	OptH
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	261
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3685654.218285
FMO2-HF: Nuclear repulsion	3579505.078797
FMO2-HF: Total energy	-106149.139488
FMO2-MP2: Total energy	-106458.461416

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:37:SER)

Summations of interaction energy for fragment #1(A:37:SER)

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.
-30.547	-19.718	3.236	-7.068	-6.997	-0.022

Interaction energy analysis for fragmet #1(A:37:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.022

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	39	PHE	0	0.009	-0.003	2.478	-5.903	-0.206	1.178	-3.262	-3.613	0.023
4	A	40	ASP	-1	-0.934	-0.945	2.202	-25.168	-20.038	2.059	-3.797	-3.393	-0.045
5	A	41	ALA	0	0.001	0.008	4.538	0.186	0.188	-0.001	-0.009	0.009	0.000
6	A	42	SER	0	-0.022	-0.017	8.197	-0.114	-0.114	0.000	0.000	0.000	0.000
7	A	43	GLU	-1	-0.862	-0.964	10.554	-0.690	-0.690	0.000	0.000	0.000	0.000
8	A	44	LYS	1	0.909	0.956	13.904	0.501	0.501	0.000	0.000	0.000	0.000
9	A	45	GLU	-1	-0.805	-0.903	10.098	-0.908	-0.908	0.000	0.000	0.000	0.000
10	A	46	LYS	1	0.963	0.983	10.575	1.129	1.129	0.000	0.000	0.000	0.000
11	A	47	SER	0	-0.012	0.004	14.606	0.076	0.076	0.000	0.000	0.000	0.000
12	A	48	GLU	-1	-0.938	-0.980	17.027	-0.205	-0.205	0.000	0.000	0.000	0.000
13	A	49	PHE	0	0.023	0.004	15.362	0.051	0.051	0.000	0.000	0.000	0.000
14	A	50	ASP	-1	-0.776	-0.877	17.907	-0.302	-0.302	0.000	0.000	0.000	0.000
15	A	51	ARG	1	0.900	0.957	20.205	0.201	0.201	0.000	0.000	0.000	0.000
16	A	52	TRP	0	0.069	0.034	20.603	0.022	0.022	0.000	0.000	0.000	0.000
17	A	53	LEU	0	0.005	0.005	19.067	0.025	0.025	0.000	0.000	0.000	0.000
18	A	54	LEU	0	-0.017	-0.011	23.037	0.017	0.017	0.000	0.000	0.000	0.000
19	A	55	GLU	-1	-0.867	-0.904	25.726	-0.112	-0.112	0.000	0.000	0.000	0.000
20	A	56	ASN	0	-0.037	-0.027	24.842	0.024	0.024	0.000	0.000	0.000	0.000
21	A	57	TYR	0	-0.038	-0.042	23.396	0.012	0.012	0.000	0.000	0.000	0.000
22	A	58	VAL	0	-0.003	0.010	26.379	0.007	0.007	0.000	0.000	0.000	0.000
23	A	59	ASN	0	-0.027	-0.031	28.950	0.006	0.006	0.000	0.000	0.000	0.000
24	A	60	PRO	0	0.006	0.018	29.898	0.005	0.005	0.000	0.000	0.000	0.000
25	A	61	TYR	0	-0.074	-0.074	29.489	0.004	0.004	0.000	0.000	0.000	0.000
26	A	62	ASN	0	-0.074	-0.012	31.703	0.008	0.008	0.000	0.000	0.000	0.000
27	A	63	ILE	0	-0.011	0.008	26.657	0.001	0.001	0.000	0.000	0.000	0.000
28	A	64	ASP	-1	-0.887	-0.948	25.003	-0.154	-0.154	0.000	0.000	0.000	0.000
29	A	65	PHE	0	0.000	-0.013	18.625	0.007	0.007	0.000	0.000	0.000	0.000
30	A	66	LYS	1	0.929	0.967	20.402	0.143	0.143	0.000	0.000	0.000	0.000
31	A	67	TYR	0	0.038	-0.007	13.549	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	68	ARG	1	0.823	0.919	14.868	0.429	0.429	0.000	0.000	0.000	0.000
33	A	69	MET	0	0.037	0.043	10.568	0.056	0.056	0.000	0.000	0.000	0.000
34	A	70	GLU	-1	-0.899	-0.942	15.956	-0.495	-0.495	0.000	0.000	0.000	0.000
35	A	71	HIS	0	-0.059	-0.034	18.056	0.024	0.024	0.000	0.000	0.000	0.000
36	A	72	ILE	0	-0.046	-0.015	18.294	0.032	0.032	0.000	0.000	0.000	0.000
37	A	73	GLU	-1	-0.929	-0.953	21.031	-0.159	-0.159	0.000	0.000	0.000	0.000
38	A	74	SER	0	-0.105	-0.063	22.418	0.022	0.022	0.000	0.000	0.000	0.000
39	A	75	ASP	-1	-0.866	-0.921	23.720	-0.093	-0.093	0.000	0.000	0.000	0.000
40	A	76	TYR	0	-0.035	-0.013	20.643	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	77	THR	0	-0.006	-0.014	21.316	0.015	0.015	0.000	0.000	0.000	0.000
42	A	78	HIS	0	0.017	-0.021	20.293	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	79	ASN	0	-0.021	-0.014	18.404	0.005	0.005	0.000	0.000	0.000	0.000
44	A	80	LEU	0	-0.035	0.018	15.810	0.026	0.026	0.000	0.000	0.000	0.000
45	A	81	VAL	0	-0.022	-0.001	11.405	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	82	PRO	0	0.001	-0.018	8.721	-0.027	-0.027	0.000	0.000	0.000	0.000
47	A	83	THR	0	0.026	-0.033	10.574	0.156	0.156	0.000	0.000	0.000	0.000
48	A	84	ASP	-1	-0.885	-0.929	8.370	0.577	0.577	0.000	0.000	0.000	0.000
49	A	85	PHE	0	0.051	0.016	8.409	-0.098	-0.098	0.000	0.000	0.000	0.000
50	A	86	TRP	0	0.089	0.030	7.711	0.055	0.055	0.000	0.000	0.000	0.000
51	A	87	LEU	0	-0.019	0.003	10.606	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	88	SER	0	-0.008	-0.023	12.553	-0.045	-0.045	0.000	0.000	0.000	0.000
53	A	89	VAL	0	-0.014	0.009	13.764	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	90	LYS	1	0.915	0.967	13.085	-0.225	-0.225	0.000	0.000	0.000	0.000
55	A	91	LEU	0	0.043	0.011	16.458	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	92	ALA	0	0.004	0.016	18.404	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	93	LYS	1	0.864	0.946	19.462	0.045	0.045	0.000	0.000	0.000	0.000
58	A	94	ILE	0	0.026	0.016	19.779	0.002	0.002	0.000	0.000	0.000	0.000
59	A	95	VAL	0	-0.004	-0.009	22.529	0.000	0.000	0.000	0.000	0.000	0.000
60	A	96	LYS	1	0.881	0.958	24.444	0.042	0.042	0.000	0.000	0.000	0.000
61	A	97	HIS	0	0.011	0.008	25.695	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	98	CYS	0	-0.007	-0.001	26.202	0.005	0.005	0.000	0.000	0.000	0.000
63	A	99	TRP	0	-0.013	0.001	27.244	0.000	0.000	0.000	0.000	0.000	0.000
64	A	100	LEU	0	-0.045	-0.009	27.418	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	101	GLU	-1	-0.825	-0.938	28.890	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	102	ALA	0	-0.014	0.008	32.027	0.002	0.002	0.000	0.000	0.000	0.000
67	A	103	TYR	0	-0.018	-0.059	33.992	0.000	0.000	0.000	0.000	0.000	0.000
68	A	104	ASP	-1	-0.775	-0.836	33.821	-0.031	-0.031	0.000	0.000	0.000	0.000
69	A	105	GLU	-1	-0.838	-0.909	35.977	0.004	0.004	0.000	0.000	0.000	0.000
70	A	106	VAL	0	-0.056	-0.031	37.815	0.001	0.001	0.000	0.000	0.000	0.000
71	A	107	GLY	0	-0.011	-0.006	39.470	0.000	0.000	0.000	0.000	0.000	0.000
72	A	108	GLY	0	-0.006	0.015	39.767	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	109	LEU	0	0.005	-0.008	35.025	0.000	0.000	0.000	0.000	0.000	0.000
74	A	110	ASP	-1	-0.924	-0.967	37.946	-0.035	-0.035	0.000	0.000	0.000	0.000
75	A	111	PHE	0	-0.016	0.000	38.200	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	112	THR	0	-0.004	-0.034	33.561	0.001	0.001	0.000	0.000	0.000	0.000
77	A	113	ARG	1	0.832	0.900	35.261	0.052	0.052	0.000	0.000	0.000	0.000
78	A	114	ALA	0	-0.068	-0.018	36.653	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	115	CYS	0	-0.081	-0.046	37.026	0.001	0.001	0.000	0.000	0.000	0.000
80	A	116	ALA	0	0.032	0.039	32.212	0.002	0.002	0.000	0.000	0.000	0.000
81	A	117	PRO	0	-0.013	-0.002	29.139	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	118	LYS	1	0.937	0.957	31.253	0.057	0.057	0.000	0.000	0.000	0.000
83	A	119	VAL	0	-0.017	0.001	25.570	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	120	ILE	0	0.027	0.016	22.556	0.012	0.012	0.000	0.000	0.000	0.000
85	A	121	HIS	0	-0.054	-0.016	21.197	-0.023	-0.023	0.000	0.000	0.000	0.000
86	A	122	LEU	0	0.011	0.008	16.617	0.024	0.024	0.000	0.000	0.000	0.000
87	A	123	ILE	0	-0.002	0.000	16.670	-0.033	-0.033	0.000	0.000	0.000	0.000
88	A	124	GLY	0	0.035	0.017	13.608	0.037	0.037	0.000	0.000	0.000	0.000
89	A	125	SER	0	-0.013	-0.029	14.610	-0.041	-0.041	0.000	0.000	0.000	0.000
90	A	126	ALA	0	0.010	0.004	14.706	0.051	0.051	0.000	0.000	0.000	0.000
91	A	127	SER	0	-0.026	-0.009	15.767	0.039	0.039	0.000	0.000	0.000	0.000
92	A	128	TRP	0	0.023	0.016	18.461	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	129	ASP	-1	-0.911	-0.970	21.469	0.060	0.060	0.000	0.000	0.000	0.000
94	A	130	LYS	1	0.888	0.958	22.680	-0.031	-0.031	0.000	0.000	0.000	0.000
95	A	131	GLY	0	-0.009	0.006	24.646	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	132	THR	0	0.009	-0.031	22.077	0.001	0.001	0.000	0.000	0.000	0.000
97	A	133	TYR	0	0.006	0.001	22.962	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	134	THR	0	-0.019	-0.005	25.087	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	135	LEU	0	0.020	0.017	27.225	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	136	GLY	0	0.018	0.006	29.920	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	137	THR	0	-0.035	-0.009	31.353	0.001	0.001	0.000	0.000	0.000	0.000
102	A	138	ALA	0	0.021	-0.011	30.066	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	139	GLU	-1	-0.935	-0.966	32.092	-0.088	-0.088	0.000	0.000	0.000	0.000
104	A	140	GLY	0	-0.005	-0.003	34.310	0.003	0.003	0.000	0.000	0.000	0.000
105	A	141	GLY	0	-0.032	-0.010	35.052	0.005	0.005	0.000	0.000	0.000	0.000
106	A	142	LEU	0	0.027	0.021	31.233	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	143	LYS	1	0.950	0.980	26.439	0.084	0.084	0.000	0.000	0.000	0.000
108	A	144	VAL	0	0.022	0.006	25.776	0.006	0.006	0.000	0.000	0.000	0.000
109	A	145	THR	0	-0.016	-0.003	21.874	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	146	LEU	0	-0.001	0.001	20.726	0.012	0.012	0.000	0.000	0.000	0.000
111	A	147	TYR	0	0.003	0.011	18.861	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	148	MET	0	-0.047	0.006	12.718	0.016	0.016	0.000	0.000	0.000	0.000
113	A	149	GLY	0	0.102	0.033	12.914	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	150	ASN	0	-0.024	-0.016	8.915	-0.118	-0.118	0.000	0.000	0.000	0.000
115	A	151	TRP	0	0.005	0.005	12.679	0.005	0.005	0.000	0.000	0.000	0.000
116	A	152	LEU	0	-0.058	-0.029	15.701	-0.032	-0.032	0.000	0.000	0.000	0.000
117	A	153	ASP	-1	-0.853	-0.923	16.625	0.199	0.199	0.000	0.000	0.000	0.000
118	A	154	LEU	0	-0.025	-0.040	15.899	-0.023	-0.023	0.000	0.000	0.000	0.000
119	A	155	THR	0	-0.010	0.001	19.872	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	156	ASN	0	-0.012	0.011	22.472	-0.021	-0.021	0.000	0.000	0.000	0.000
121	A	157	VAL	0	0.087	0.029	24.492	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	158	ASP	-1	-0.918	-0.960	27.328	0.059	0.059	0.000	0.000	0.000	0.000
123	A	159	ARG	1	0.804	0.897	23.707	-0.093	-0.093	0.000	0.000	0.000	0.000
124	A	160	MET	0	0.013	0.025	21.298	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	161	ASN	0	0.013	-0.006	24.903	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	162	GLU	-1	-0.917	-0.945	27.403	0.062	0.062	0.000	0.000	0.000	0.000
127	A	163	TYR	0	-0.008	0.000	21.701	0.001	0.001	0.000	0.000	0.000	0.000
128	A	164	TYR	0	-0.002	-0.026	19.675	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	165	PHE	0	0.038	0.011	25.142	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	166	LYS	1	0.856	0.932	28.793	-0.022	-0.022	0.000	0.000	0.000	0.000
131	A	167	VAL	0	0.029	0.001	29.635	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	168	MET	0	-0.017	0.005	26.492	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	169	HIS	0	0.073	0.046	30.805	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	170	HIS	0	-0.078	-0.038	33.972	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	171	GLU	-1	-0.895	-0.969	32.479	-0.022	-0.022	0.000	0.000	0.000	0.000
136	A	172	PHE	0	-0.019	-0.018	29.828	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	173	ALA	0	0.028	0.017	35.812	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	174	HIS	0	0.052	0.022	38.243	0.001	0.001	0.000	0.000	0.000	0.000
139	A	175	ILE	0	-0.032	-0.004	35.312	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	176	LEU	0	-0.024	-0.016	39.631	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	177	HIS	0	-0.026	-0.029	41.872	0.001	0.001	0.000	0.000	0.000	0.000
142	A	178	GLN	0	-0.018	0.000	40.597	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	179	LYS	1	0.877	0.958	40.023	0.034	0.034	0.000	0.000	0.000	0.000
144	A	180	LYS	1	0.873	0.950	45.184	0.020	0.020	0.000	0.000	0.000	0.000
145	A	181	ASN	0	0.037	0.049	47.273	0.001	0.001	0.000	0.000	0.000	0.000
146	A	182	TYR	0	-0.050	-0.028	46.555	0.000	0.000	0.000	0.000	0.000	0.000
147	A	183	PRO	0	-0.029	-0.028	49.384	0.000	0.000	0.000	0.000	0.000	0.000
148	A	184	VAL	0	0.077	0.029	52.514	0.001	0.001	0.000	0.000	0.000	0.000
149	A	185	ASP	-1	-0.921	-0.970	54.418	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	186	TYR	0	-0.020	-0.029	46.677	0.001	0.001	0.000	0.000	0.000	0.000
151	A	187	ASP	-1	-0.830	-0.910	50.905	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	188	LYS	1	0.881	0.937	52.737	0.005	0.005	0.000	0.000	0.000	0.000
153	A	189	ILE	0	-0.053	0.003	52.427	0.001	0.001	0.000	0.000	0.000	0.000
154	A	190	SER	0	0.025	0.012	51.403	0.001	0.001	0.000	0.000	0.000	0.000
155	A	191	ALA	0	-0.004	0.007	53.467	0.000	0.000	0.000	0.000	0.000	0.000
156	A	192	GLY	0	-0.017	-0.011	55.071	0.001	0.001	0.000	0.000	0.000	0.000
157	A	193	ASN	0	0.006	0.000	52.142	0.000	0.000	0.000	0.000	0.000	0.000
158	A	194	TYR	0	-0.065	-0.050	47.504	0.001	0.001	0.000	0.000	0.000	0.000
159	A	195	THR	0	-0.033	-0.022	46.740	0.000	0.000	0.000	0.000	0.000	0.000
160	A	196	PRO	0	0.029	0.010	46.560	0.000	0.000	0.000	0.000	0.000	0.000
161	A	197	THR	0	-0.001	-0.002	45.356	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	198	GLY	0	0.012	-0.007	44.860	0.001	0.001	0.000	0.000	0.000	0.000
163	A	199	TRP	0	0.019	0.023	37.421	0.003	0.003	0.000	0.000	0.000	0.000
164	A	200	GLN	0	-0.001	-0.002	39.760	0.002	0.002	0.000	0.000	0.000	0.000
165	A	201	ASN	0	-0.065	-0.034	41.608	0.004	0.004	0.000	0.000	0.000	0.000
166	A	202	ARG	1	0.902	0.992	44.080	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	203	LYS	1	0.981	0.977	40.651	-0.027	-0.027	0.000	0.000	0.000	0.000
168	A	204	LEU	0	0.051	0.012	40.055	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	205	ALA	0	-0.010	-0.011	43.122	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	206	GLU	-1	-0.910	-0.952	46.049	0.012	0.012	0.000	0.000	0.000	0.000
171	A	207	VAL	0	-0.007	-0.013	44.110	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	208	ALA	0	0.036	0.038	45.504	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	209	PRO	0	-0.030	-0.012	47.297	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	210	LEU	0	-0.058	-0.025	50.106	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	211	GLY	0	0.014	-0.004	49.719	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	212	PHE	0	-0.043	0.005	45.320	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	213	VAL	0	0.045	0.010	41.556	0.002	0.002	0.000	0.000	0.000	0.000
178	A	214	THR	0	-0.027	-0.040	38.168	0.002	0.002	0.000	0.000	0.000	0.000
179	A	215	PRO	0	0.002	-0.016	39.613	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	216	TYR	0	0.031	0.024	37.781	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	217	ALA	0	0.027	0.048	40.774	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	218	GLY	0	0.045	0.017	43.072	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	219	SER	0	-0.045	-0.053	42.722	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	220	LYS	1	0.890	0.934	43.732	0.011	0.011	0.000	0.000	0.000	0.000
185	A	221	PRO	0	0.029	0.031	45.714	0.001	0.001	0.000	0.000	0.000	0.000
186	A	222	SER	0	0.018	-0.009	43.775	0.001	0.001	0.000	0.000	0.000	0.000
187	A	223	GLU	-1	-0.809	-0.910	40.211	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	224	ASP	-1	-0.795	-0.849	41.807	0.006	0.006	0.000	0.000	0.000	0.000
189	A	225	ILE	0	0.026	0.016	43.582	0.002	0.002	0.000	0.000	0.000	0.000
190	A	226	ALA	0	0.023	0.029	39.046	0.001	0.001	0.000	0.000	0.000	0.000
191	A	227	GLU	-1	-0.759	-0.859	37.381	0.012	0.012	0.000	0.000	0.000	0.000
192	A	228	VAL	0	-0.038	-0.011	39.884	0.003	0.003	0.000	0.000	0.000	0.000
193	A	229	THR	0	-0.008	-0.012	39.296	0.002	0.002	0.000	0.000	0.000	0.000
194	A	230	ALA	0	0.013	0.013	35.438	0.002	0.002	0.000	0.000	0.000	0.000
195	A	231	CYS	0	-0.073	-0.021	36.180	0.003	0.003	0.000	0.000	0.000	0.000
196	A	232	PHE	0	-0.020	-0.005	38.028	0.003	0.003	0.000	0.000	0.000	0.000
197	A	233	LEU	0	-0.055	-0.036	36.220	0.002	0.002	0.000	0.000	0.000	0.000
198	A	234	THR	0	-0.022	-0.012	32.499	0.003	0.003	0.000	0.000	0.000	0.000
199	A	235	TYR	0	-0.036	-0.030	33.984	0.005	0.005	0.000	0.000	0.000	0.000
200	A	236	PRO	0	0.057	0.034	33.817	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	237	GLU	-1	-0.921	-0.969	36.609	0.029	0.029	0.000	0.000	0.000	0.000
202	A	238	ALA	0	0.044	0.019	38.296	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	239	GLN	0	0.003	0.005	34.730	0.001	0.001	0.000	0.000	0.000	0.000
204	A	240	TRP	0	0.006	-0.005	38.747	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	241	GLU	-1	-0.859	-0.943	41.348	0.022	0.022	0.000	0.000	0.000	0.000
206	A	242	ASN	0	-0.018	0.001	40.646	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	243	VAL	0	-0.027	-0.010	41.009	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	244	MET	0	0.038	0.024	43.726	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	245	THR	0	-0.079	-0.046	46.121	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	246	LEU	0	-0.047	-0.030	43.039	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	247	ALA	0	-0.009	0.007	47.311	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	248	GLY	0	0.012	0.003	49.347	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	249	GLU	-1	-0.953	-0.995	52.414	0.014	0.014	0.000	0.000	0.000	0.000
214	A	250	LYS	1	0.917	0.961	54.869	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	251	GLY	0	0.097	0.044	51.406	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	252	LYS	1	0.912	0.968	50.347	-0.020	-0.020	0.000	0.000	0.000	0.000
217	A	253	PRO	0	0.043	0.028	51.695	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	254	ILE	0	-0.056	-0.013	51.494	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	255	ILE	0	0.023	0.006	46.402	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	256	ASP	-1	-0.895	-0.945	49.162	0.012	0.012	0.000	0.000	0.000	0.000
221	A	257	GLN	0	-0.055	-0.029	51.094	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	258	LYS	1	0.797	0.880	48.124	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	259	LEU	0	0.026	0.014	44.827	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	260	ALA	0	-0.023	-0.008	47.964	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	261	MET	0	-0.041	-0.009	50.884	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	262	VAL	0	0.048	0.019	44.080	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	263	LYS	1	0.942	0.977	46.266	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	264	LYS	1	0.832	0.920	47.741	0.003	0.003	0.000	0.000	0.000	0.000
229	A	265	TYR	0	-0.001	-0.015	44.575	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	266	MET	0	-0.004	-0.010	41.344	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	267	LYS	1	0.986	1.005	46.197	0.001	0.001	0.000	0.000	0.000	0.000
232	A	268	ASP	-1	-0.891	-0.956	48.841	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	269	SER	0	-0.069	-0.031	47.865	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	270	TRP	0	-0.052	-0.053	43.576	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	271	GLN	0	-0.047	0.002	45.162	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	272	VAL	0	0.046	0.028	41.597	0.000	0.000	0.000	0.000	0.000	0.000
237	A	273	ASP	-1	-0.901	-0.951	44.430	0.004	0.004	0.000	0.000	0.000	0.000
238	A	274	LEU	0	0.044	0.005	41.081	0.001	0.001	0.000	0.000	0.000	0.000
239	A	275	ASP	-1	-0.859	-0.932	41.773	0.016	0.016	0.000	0.000	0.000	0.000
240	A	276	LEU	0	-0.016	-0.001	41.569	0.003	0.003	0.000	0.000	0.000	0.000
241	A	277	LEU	0	0.039	0.021	36.491	0.001	0.001	0.000	0.000	0.000	0.000
242	A	278	ARG	1	0.873	0.933	37.514	-0.018	-0.018	0.000	0.000	0.000	0.000
243	A	279	LYS	1	0.884	0.945	37.087	-0.014	-0.014	0.000	0.000	0.000	0.000
244	A	280	VAL	0	-0.010	0.004	35.372	0.003	0.003	0.000	0.000	0.000	0.000
245	A	281	ILE	0	0.047	0.024	32.107	0.002	0.002	0.000	0.000	0.000	0.000
246	A	282	ALA	0	-0.017	-0.005	32.292	0.004	0.004	0.000	0.000	0.000	0.000
247	A	283	ARG	1	0.742	0.866	32.631	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	284	ARG	1	0.817	0.911	30.191	0.002	0.002	0.000	0.000	0.000	0.000
249	A	285	THR	0	-0.021	-0.030	27.861	0.005	0.005	0.000	0.000	0.000	0.000
250	A	286	ASN	0	-0.037	-0.031	27.496	0.013	0.013	0.000	0.000	0.000	0.000
251	A	287	GLU	-1	-0.797	-0.877	28.281	0.030	0.030	0.000	0.000	0.000	0.000
252	A	288	ILE	0	-0.039	-0.014	22.201	0.000	0.000	0.000	0.000	0.000	0.000
253	A	289	SER	0	-0.056	-0.036	22.220	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	290	GLU	-1	-0.930	-0.961	23.221	0.051	0.051	0.000	0.000	0.000	0.000
255	A	291	LEU	0	-0.035	-0.009	22.419	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	292	ASP	-1	-0.840	-0.910	20.060	0.007	0.007	0.000	0.000	0.000	0.000
257	A	293	LEU	0	-0.069	-0.050	17.280	-0.020	-0.020	0.000	0.000	0.000	0.000
258	A	294	ASP	-1	-0.903	-0.941	14.737	0.148	0.148	0.000	0.000	0.000	0.000
259	A	295	HIS	1	0.800	0.883	15.124	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	296	ILE	0	-0.029	0.004	14.709	0.019	0.019	0.000	0.000	0.000	0.000
261	A	297	TYR	0	-0.069	-0.077	18.214	0.020	0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:SER)