FMO DATABASE

FMODB ID: JQ7Y9

Calculation Name: 3CRM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CRM

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HUL9

Base Structure: X-ray

Registration Date: 2023-09-23

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	236
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2941683.850234
FMO2-HF: Nuclear repulsion	2849837.000543
FMO2-HF: Total energy	-91846.849691
FMO2-MP2: Total energy	-92114.795912

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:3:SER)

Summations of interaction energy for fragment #1(A:3: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.
0.113	1.554	-0.012	-0.568	-0.859	0.003

Interaction energy analysis for fragmet #1(A:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.014

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	5	PRO	0	0.037	0.034	3.860	-1.569	-0.206	-0.011	-0.565	-0.786	0.003
4	A	6	PRO	0	0.032	0.023	6.017	0.723	0.723	0.000	0.000	0.000	0.000
5	A	7	ALA	0	-0.001	-0.009	8.210	0.122	0.122	0.000	0.000	0.000	0.000
6	A	8	ILE	0	-0.005	0.008	11.887	0.064	0.064	0.000	0.000	0.000	0.000
7	A	9	PHE	0	-0.009	-0.005	15.169	0.028	0.028	0.000	0.000	0.000	0.000
8	A	10	LEU	0	0.010	0.005	17.963	0.011	0.011	0.000	0.000	0.000	0.000
9	A	11	MET	0	0.014	0.021	20.202	0.020	0.020	0.000	0.000	0.000	0.000
10	A	12	GLY	0	0.067	0.010	23.925	0.005	0.005	0.000	0.000	0.000	0.000
11	A	13	PRO	0	-0.055	-0.024	27.376	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	14	THR	0	0.040	0.011	30.906	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.036	-0.037	33.137	0.005	0.005	0.000	0.000	0.000	0.000
14	A	16	ALA	0	-0.015	0.001	30.237	0.002	0.002	0.000	0.000	0.000	0.000
15	A	17	GLY	0	0.053	0.053	30.769	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	18	LYS	1	0.848	0.937	26.435	0.144	0.144	0.000	0.000	0.000	0.000
17	A	19	THR	0	0.033	0.009	26.081	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	20	ASP	-1	-0.827	-0.917	27.022	-0.144	-0.144	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.003	0.001	23.231	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	22	ALA	0	0.006	-0.009	22.504	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	23	MET	0	-0.044	-0.005	22.909	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.037	0.022	24.591	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.022	-0.023	18.424	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	26	ALA	0	-0.022	-0.014	20.114	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.854	-0.885	21.614	-0.197	-0.197	0.000	0.000	0.000	0.000
26	A	28	ALA	0	-0.051	-0.019	20.950	0.012	0.012	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.024	-0.015	14.737	-0.021	-0.021	0.000	0.000	0.000	0.000
28	A	30	PRO	0	0.031	0.035	14.394	0.021	0.021	0.000	0.000	0.000	0.000
29	A	31	CYS	0	-0.008	-0.002	15.385	-0.096	-0.096	0.000	0.000	0.000	0.000
30	A	32	GLU	-1	-0.793	-0.879	17.374	-0.336	-0.336	0.000	0.000	0.000	0.000
31	A	33	LEU	0	0.000	0.022	18.719	-0.027	-0.027	0.000	0.000	0.000	0.000
32	A	34	ILE	0	-0.028	-0.016	18.023	0.014	0.014	0.000	0.000	0.000	0.000
33	A	35	SER	0	0.026	0.026	21.977	0.004	0.004	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.003	-0.014	21.421	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.834	-0.941	24.811	-0.107	-0.107	0.000	0.000	0.000	0.000
36	A	38	SER	0	0.003	0.003	28.590	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	39	ALA	0	-0.038	-0.008	30.988	0.007	0.007	0.000	0.000	0.000	0.000
38	A	40	LEU	0	0.033	0.011	29.979	0.001	0.001	0.000	0.000	0.000	0.000
39	A	41	ILE	0	-0.040	-0.012	29.366	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	42	TYR	0	-0.054	-0.035	31.870	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	43	ARG	1	0.846	0.928	34.549	0.106	0.106	0.000	0.000	0.000	0.000
42	A	44	GLY	0	-0.003	0.003	37.840	0.005	0.005	0.000	0.000	0.000	0.000
43	A	45	MET	0	-0.046	-0.024	37.848	0.006	0.006	0.000	0.000	0.000	0.000
44	A	46	ASP	-1	-0.854	-0.888	37.307	-0.107	-0.107	0.000	0.000	0.000	0.000
45	A	47	ILE	0	-0.012	-0.013	38.119	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	48	GLY	0	0.028	-0.012	40.169	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	49	THR	0	-0.089	-0.078	35.371	0.000	0.000	0.000	0.000	0.000	0.000
48	A	50	ALA	0	-0.104	-0.057	35.495	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.757	0.875	33.038	0.107	0.107	0.000	0.000	0.000	0.000
50	A	52	PRO	0	-0.041	-0.022	29.825	0.004	0.004	0.000	0.000	0.000	0.000
51	A	53	SER	0	0.011	-0.016	33.022	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	54	ARG	1	1.018	1.005	34.122	0.091	0.091	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.817	-0.896	34.461	-0.112	-0.112	0.000	0.000	0.000	0.000
54	A	56	LEU	0	-0.016	-0.003	30.232	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	57	LEU	0	0.001	-0.022	29.332	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	58	ALA	0	-0.040	-0.017	29.673	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	59	ARG	1	0.880	0.951	29.266	0.150	0.150	0.000	0.000	0.000	0.000
58	A	60	TYR	0	-0.070	-0.067	25.350	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	61	PRO	0	0.020	0.013	25.443	0.000	0.000	0.000	0.000	0.000	0.000
60	A	62	HIS	0	-0.041	-0.018	24.547	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.825	0.881	21.837	0.302	0.302	0.000	0.000	0.000	0.000
62	A	64	LEU	0	-0.005	-0.013	22.923	0.000	0.000	0.000	0.000	0.000	0.000
63	A	65	ILE	0	0.028	0.016	26.724	0.008	0.008	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.824	-0.900	29.968	-0.125	-0.125	0.000	0.000	0.000	0.000
65	A	67	ILE	0	-0.020	0.002	27.954	0.003	0.003	0.000	0.000	0.000	0.000
66	A	68	ARG	1	0.830	0.916	28.693	0.133	0.133	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.777	-0.864	34.509	-0.077	-0.077	0.000	0.000	0.000	0.000
68	A	70	PRO	0	0.007	-0.004	38.299	0.000	0.000	0.000	0.000	0.000	0.000
69	A	71	ALA	0	0.052	0.049	40.183	0.003	0.003	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.848	-0.904	35.695	-0.097	-0.097	0.000	0.000	0.000	0.000
71	A	73	SER	0	-0.022	-0.013	35.728	0.001	0.001	0.000	0.000	0.000	0.000
72	A	74	TYR	0	-0.028	-0.046	26.653	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	75	SER	0	-0.036	-0.039	29.982	0.000	0.000	0.000	0.000	0.000	0.000
74	A	76	ALA	0	0.011	-0.019	26.119	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	77	ALA	0	0.013	0.014	25.099	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.742	-0.832	25.042	-0.115	-0.115	0.000	0.000	0.000	0.000
77	A	79	PHE	0	0.023	0.022	21.582	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.840	0.894	18.046	0.095	0.095	0.000	0.000	0.000	0.000
79	A	81	ALA	0	0.010	0.005	20.347	-0.030	-0.030	0.000	0.000	0.000	0.000
80	A	82	ASP	-1	-0.771	-0.877	21.015	-0.210	-0.210	0.000	0.000	0.000	0.000
81	A	83	ALA	0	0.010	-0.004	19.978	-0.032	-0.032	0.000	0.000	0.000	0.000
82	A	84	LEU	0	-0.012	-0.004	15.199	-0.062	-0.062	0.000	0.000	0.000	0.000
83	A	85	ALA	0	-0.003	0.009	16.460	-0.074	-0.074	0.000	0.000	0.000	0.000
84	A	86	ALA	0	-0.034	-0.018	18.022	-0.038	-0.038	0.000	0.000	0.000	0.000
85	A	87	MET	0	-0.001	-0.001	14.073	-0.050	-0.050	0.000	0.000	0.000	0.000
86	A	88	ALA	0	0.053	0.048	13.034	-0.129	-0.129	0.000	0.000	0.000	0.000
87	A	89	LYS	1	0.950	0.967	13.887	0.245	0.245	0.000	0.000	0.000	0.000
88	A	90	ALA	0	-0.024	-0.009	15.139	0.028	0.028	0.000	0.000	0.000	0.000
89	A	91	THR	0	0.051	0.013	9.086	-0.067	-0.067	0.000	0.000	0.000	0.000
90	A	92	ALA	0	-0.042	-0.018	11.413	-0.072	-0.072	0.000	0.000	0.000	0.000
91	A	93	ARG	1	0.833	0.916	13.178	0.485	0.485	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.023	0.015	11.644	0.075	0.075	0.000	0.000	0.000	0.000
93	A	95	ARG	1	0.819	0.917	12.734	0.419	0.419	0.000	0.000	0.000	0.000
94	A	96	ILE	0	0.027	0.010	11.335	-0.100	-0.100	0.000	0.000	0.000	0.000
95	A	97	PRO	0	-0.016	-0.007	12.375	0.142	0.142	0.000	0.000	0.000	0.000
96	A	98	LEU	0	0.000	0.006	15.033	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	99	LEU	0	0.025	0.006	16.645	0.043	0.043	0.000	0.000	0.000	0.000
98	A	100	VAL	0	0.030	0.036	19.822	0.021	0.021	0.000	0.000	0.000	0.000
99	A	101	GLY	0	0.013	0.002	23.135	0.010	0.010	0.000	0.000	0.000	0.000
100	A	102	GLY	0	0.010	-0.004	25.628	0.005	0.005	0.000	0.000	0.000	0.000
101	A	103	THR	0	-0.003	0.008	27.257	0.014	0.014	0.000	0.000	0.000	0.000
102	A	104	MET	0	-0.027	-0.011	24.992	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	105	LEU	0	0.036	0.014	24.490	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	106	TYR	0	0.001	-0.008	24.325	0.004	0.004	0.000	0.000	0.000	0.000
105	A	107	TYR	0	0.012	-0.021	19.599	0.003	0.003	0.000	0.000	0.000	0.000
106	A	108	LYS	1	0.803	0.889	19.989	0.019	0.019	0.000	0.000	0.000	0.000
107	A	109	ALA	0	-0.007	0.002	21.121	0.012	0.012	0.000	0.000	0.000	0.000
108	A	110	LEU	0	-0.028	0.001	17.402	0.001	0.001	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.023	-0.010	15.402	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	112	GLU	-1	-0.799	-0.867	16.709	0.017	0.017	0.000	0.000	0.000	0.000
111	A	113	GLY	0	-0.021	0.009	19.379	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	199	LEU	0	0.011	-0.008	12.267	0.001	0.001	0.000	0.000	0.000	0.000
113	A	200	PRO	0	-0.013	0.007	9.057	0.073	0.073	0.000	0.000	0.000	0.000
114	A	201	TYR	0	-0.034	-0.055	7.702	-0.446	-0.446	0.000	0.000	0.000	0.000
115	A	202	THR	0	-0.009	-0.010	4.696	0.774	0.852	-0.001	-0.003	-0.073	0.000
116	A	203	VAL	0	-0.014	-0.013	7.376	-0.074	-0.074	0.000	0.000	0.000	0.000
117	A	204	ALA	0	0.024	0.031	11.230	0.122	0.122	0.000	0.000	0.000	0.000
118	A	205	GLN	0	-0.020	-0.017	13.491	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	206	LEU	0	0.010	0.010	17.105	0.030	0.030	0.000	0.000	0.000	0.000
120	A	207	ALA	0	-0.013	-0.003	20.310	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	208	ILE	0	-0.012	0.001	23.781	0.007	0.007	0.000	0.000	0.000	0.000
122	A	209	ALA	0	-0.009	-0.028	27.091	0.002	0.002	0.000	0.000	0.000	0.000
123	A	210	PRO	0	-0.029	0.000	30.786	0.000	0.000	0.000	0.000	0.000	0.000
124	A	211	GLU	-1	-0.919	-0.941	32.850	-0.056	-0.056	0.000	0.000	0.000	0.000
125	A	212	GLN	0	-0.014	-0.002	34.309	0.005	0.005	0.000	0.000	0.000	0.000
126	A	213	ARG	1	0.930	0.937	35.072	0.050	0.050	0.000	0.000	0.000	0.000
127	A	214	GLN	0	0.031	0.019	37.624	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	215	VAL	0	0.072	0.040	38.222	0.000	0.000	0.000	0.000	0.000	0.000
129	A	216	LEU	0	0.030	0.021	34.226	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	217	HIS	0	-0.014	-0.013	38.005	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	218	ALA	0	0.037	0.028	40.986	0.001	0.001	0.000	0.000	0.000	0.000
132	A	219	ARG	1	0.965	0.977	36.892	0.082	0.082	0.000	0.000	0.000	0.000
133	A	220	ILE	0	-0.013	-0.018	37.038	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	221	ALA	0	-0.009	-0.011	40.701	0.000	0.000	0.000	0.000	0.000	0.000
135	A	222	GLN	0	0.024	0.024	42.507	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	223	ARG	1	0.912	0.951	35.658	0.085	0.085	0.000	0.000	0.000	0.000
137	A	224	PHE	0	0.045	0.016	42.261	0.000	0.000	0.000	0.000	0.000	0.000
138	A	225	ARG	1	0.943	0.961	43.902	0.046	0.046	0.000	0.000	0.000	0.000
139	A	226	GLN	0	0.031	0.027	44.160	0.000	0.000	0.000	0.000	0.000	0.000
140	A	227	MET	0	-0.038	0.007	39.209	0.000	0.000	0.000	0.000	0.000	0.000
141	A	228	LEU	0	-0.018	-0.013	44.534	0.000	0.000	0.000	0.000	0.000	0.000
142	A	229	GLU	-1	-0.943	-0.968	48.179	-0.049	-0.049	0.000	0.000	0.000	0.000
143	A	230	GLN	0	-0.062	-0.038	44.081	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	231	GLY	0	0.053	0.037	46.622	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	232	PHE	0	-0.056	-0.035	43.108	0.000	0.000	0.000	0.000	0.000	0.000
146	A	233	ILE	0	0.014	-0.003	46.150	0.000	0.000	0.000	0.000	0.000	0.000
147	A	234	ALA	0	0.096	0.050	49.420	0.001	0.001	0.000	0.000	0.000	0.000
148	A	235	GLU	-1	-0.767	-0.833	41.866	-0.080	-0.080	0.000	0.000	0.000	0.000
149	A	236	VAL	0	-0.015	-0.023	45.058	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	237	GLU	-1	-0.911	-0.956	47.093	-0.046	-0.046	0.000	0.000	0.000	0.000
151	A	238	ALA	0	-0.025	-0.006	46.959	0.001	0.001	0.000	0.000	0.000	0.000
152	A	239	LEU	0	-0.078	-0.045	43.035	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	240	HIS	0	-0.034	-0.041	47.213	0.001	0.001	0.000	0.000	0.000	0.000
154	A	241	ALA	0	0.005	0.006	50.491	0.002	0.002	0.000	0.000	0.000	0.000
155	A	242	ARG	1	0.711	0.803	42.844	0.067	0.067	0.000	0.000	0.000	0.000
156	A	243	SER	0	0.040	0.015	49.770	0.000	0.000	0.000	0.000	0.000	0.000
157	A	244	ASP	-1	-0.856	-0.895	45.785	-0.057	-0.057	0.000	0.000	0.000	0.000
158	A	245	LEU	0	-0.058	-0.019	43.634	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	246	HIS	0	0.067	0.019	45.473	0.003	0.003	0.000	0.000	0.000	0.000
160	A	247	ALA	0	0.037	0.018	45.790	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	248	GLY	0	0.002	0.005	44.902	0.001	0.001	0.000	0.000	0.000	0.000
162	A	249	LEU	0	0.002	0.023	41.646	0.000	0.000	0.000	0.000	0.000	0.000
163	A	250	PRO	0	-0.059	-0.045	36.765	0.001	0.001	0.000	0.000	0.000	0.000
164	A	251	SER	0	0.015	-0.002	38.082	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	252	ILE	0	0.056	0.029	39.117	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	253	ARG	1	0.844	0.912	38.535	0.057	0.057	0.000	0.000	0.000	0.000
167	A	254	ALA	0	-0.017	0.011	37.568	0.000	0.000	0.000	0.000	0.000	0.000
168	A	255	VAL	0	-0.045	-0.044	37.576	0.004	0.004	0.000	0.000	0.000	0.000
169	A	256	GLY	0	0.016	0.009	39.932	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	257	TYR	0	-0.002	-0.026	39.580	0.001	0.001	0.000	0.000	0.000	0.000
171	A	258	ARG	1	0.823	0.910	43.661	0.045	0.045	0.000	0.000	0.000	0.000
172	A	259	GLN	0	-0.026	-0.022	44.557	0.000	0.000	0.000	0.000	0.000	0.000
173	A	260	VAL	0	0.029	0.004	46.729	0.003	0.003	0.000	0.000	0.000	0.000
174	A	261	TRP	0	0.045	0.035	47.074	0.000	0.000	0.000	0.000	0.000	0.000
175	A	262	ASP	-1	-0.804	-0.897	49.519	-0.036	-0.036	0.000	0.000	0.000	0.000
176	A	263	TYR	0	-0.041	-0.018	51.550	0.002	0.002	0.000	0.000	0.000	0.000
177	A	264	LEU	0	0.036	0.022	50.892	0.001	0.001	0.000	0.000	0.000	0.000
178	A	265	ASP	-1	-0.845	-0.897	53.037	-0.038	-0.038	0.000	0.000	0.000	0.000
179	A	266	GLY	0	-0.011	0.000	55.512	0.002	0.002	0.000	0.000	0.000	0.000
180	A	267	LYS	1	0.748	0.859	52.920	0.037	0.037	0.000	0.000	0.000	0.000
181	A	268	LEU	0	-0.062	-0.022	51.474	0.001	0.001	0.000	0.000	0.000	0.000
182	A	269	SER	0	0.030	-0.016	55.606	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	270	TYR	0	0.073	0.017	52.631	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	271	ALA	0	0.012	0.010	53.030	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	272	GLU	-1	-0.740	-0.836	52.708	-0.032	-0.032	0.000	0.000	0.000	0.000
186	A	273	MET	0	0.026	0.039	49.324	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	274	THR	0	-0.016	-0.018	48.643	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	275	GLU	-1	-0.931	-0.958	47.898	-0.036	-0.036	0.000	0.000	0.000	0.000
189	A	276	ARG	1	0.822	0.884	47.656	0.032	0.032	0.000	0.000	0.000	0.000
190	A	277	GLY	0	0.063	0.041	44.747	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	278	ILE	0	-0.023	0.019	43.245	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	279	ILE	0	-0.019	-0.012	42.878	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	280	ALA	0	0.029	0.015	42.042	0.000	0.000	0.000	0.000	0.000	0.000
194	A	281	THR	0	-0.004	-0.023	38.371	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	282	ARG	1	0.901	0.947	38.102	0.043	0.043	0.000	0.000	0.000	0.000
196	A	283	GLN	0	-0.013	-0.008	38.493	0.002	0.002	0.000	0.000	0.000	0.000
197	A	284	LEU	0	-0.008	0.008	33.592	0.002	0.002	0.000	0.000	0.000	0.000
198	A	285	ALA	0	0.063	0.032	33.911	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	286	LYS	1	0.857	0.933	33.805	0.035	0.035	0.000	0.000	0.000	0.000
200	A	287	ARG	1	0.980	1.004	33.549	0.059	0.059	0.000	0.000	0.000	0.000
201	A	288	GLN	0	0.031	0.003	30.077	0.005	0.005	0.000	0.000	0.000	0.000
202	A	289	PHE	0	0.053	-0.001	29.482	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	290	THR	0	-0.083	-0.047	30.558	0.005	0.005	0.000	0.000	0.000	0.000
204	A	291	TRP	0	0.024	0.009	25.566	0.004	0.004	0.000	0.000	0.000	0.000
205	A	292	LEU	0	0.021	0.006	24.826	0.004	0.004	0.000	0.000	0.000	0.000
206	A	293	ARG	1	0.903	0.959	25.961	0.025	0.025	0.000	0.000	0.000	0.000
207	A	294	SER	0	-0.042	-0.015	26.607	0.008	0.008	0.000	0.000	0.000	0.000
208	A	295	TRP	0	-0.053	-0.028	19.110	0.017	0.017	0.000	0.000	0.000	0.000
209	A	296	SER	0	0.030	0.016	18.676	0.001	0.001	0.000	0.000	0.000	0.000
210	A	297	HIS	0	0.045	0.000	15.249	-0.033	-0.033	0.000	0.000	0.000	0.000
211	A	298	LEU	0	0.000	0.017	17.475	-0.037	-0.037	0.000	0.000	0.000	0.000
212	A	299	HIS	0	-0.003	0.018	19.081	0.019	0.019	0.000	0.000	0.000	0.000
213	A	300	TRP	0	0.004	-0.014	20.786	-0.017	-0.017	0.000	0.000	0.000	0.000
214	A	301	MET	0	-0.056	-0.015	23.242	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	302	ASP	-1	-0.690	-0.867	26.159	-0.076	-0.076	0.000	0.000	0.000	0.000
216	A	303	SER	0	-0.074	-0.065	29.949	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	304	LEU	0	-0.051	-0.024	31.741	0.000	0.000	0.000	0.000	0.000	0.000
218	A	305	ALA	0	0.002	0.022	30.303	0.002	0.002	0.000	0.000	0.000	0.000
219	A	306	GLY	0	0.014	0.005	30.863	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	307	ASP	-1	-0.915	-0.961	28.044	-0.109	-0.109	0.000	0.000	0.000	0.000
221	A	308	ASN	0	-0.003	-0.034	25.514	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	309	LEU	0	0.055	0.044	21.681	-0.013	-0.013	0.000	0.000	0.000	0.000
223	A	310	PRO	0	0.036	0.008	21.703	-0.020	-0.020	0.000	0.000	0.000	0.000
224	A	311	ARG	1	0.895	0.949	21.331	0.099	0.099	0.000	0.000	0.000	0.000
225	A	312	ALA	0	0.039	0.009	19.645	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	313	LEU	0	0.002	0.002	17.131	-0.031	-0.031	0.000	0.000	0.000	0.000
227	A	314	ARG	1	0.940	0.971	16.493	0.081	0.081	0.000	0.000	0.000	0.000
228	A	315	TYR	0	-0.013	-0.002	16.354	0.004	0.004	0.000	0.000	0.000	0.000
229	A	316	LEU	0	0.035	0.010	12.845	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	317	LYS	1	0.988	0.993	12.144	0.188	0.188	0.000	0.000	0.000	0.000
231	A	318	THR	0	-0.069	-0.034	12.793	0.032	0.032	0.000	0.000	0.000	0.000
232	A	319	VAL	0	-0.060	-0.024	9.987	0.054	0.054	0.000	0.000	0.000	0.000
233	A	320	SER	0	-0.012	-0.006	7.963	-0.023	-0.023	0.000	0.000	0.000	0.000
234	A	321	ILE	0	-0.031	-0.009	7.609	-0.228	-0.228	0.000	0.000	0.000	0.000
235	A	322	LEU	0	-0.035	-0.017	7.840	0.174	0.174	0.000	0.000	0.000	0.000
236	A	323	ALA	0	0.006	0.004	9.470	-0.114	-0.114	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:SER)