FMO DATABASE

FMODB ID: N21GQ

Calculation Name: 3P91-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3P91

Chain ID: A

ChEMBL ID:

UniProt ID: C4M9R9

Base Structure: X-ray

Registration Date: 2023-09-26

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	247
LigandResidueName
LigandFragmentNumber	0
LigandCharge	DAS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2946076.182283
FMO2-HF: Nuclear repulsion	2850079.460133
FMO2-HF: Total energy	-95996.72215
FMO2-MP2: Total energy	-96268.907608

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:1:MET)

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

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.
-5.495	-3.682	-0.013	-0.729	-1.071	0.001

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.040

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	3	ALA	0	0.016	0.026	3.833	-2.120	-0.538	-0.011	-0.722	-0.849	0.001
4	A	4	PHE	0	0.010	-0.004	5.962	0.375	0.375	0.000	0.000	0.000	0.000
5	A	5	HIS	1	0.810	0.885	7.597	0.895	0.895	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.018	0.021	9.404	-0.020	-0.020	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.920	0.978	13.044	0.330	0.330	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.017	-0.014	15.621	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.904	0.966	19.215	0.288	0.288	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.878	-0.940	21.927	-0.119	-0.119	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.010	-0.009	22.726	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.012	-0.007	23.675	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.013	0.017	23.020	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	PHE	0	0.101	0.031	20.268	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.858	0.930	23.826	0.118	0.118	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.934	0.966	26.320	0.142	0.142	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.022	0.033	24.189	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.032	0.008	23.874	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.828	-0.928	26.903	-0.123	-0.123	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.004	-0.022	30.322	0.010	0.010	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.001	0.001	25.265	0.006	0.006	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.883	0.946	29.518	0.133	0.133	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.082	-0.021	30.882	0.013	0.013	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.065	-0.027	32.436	0.005	0.005	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.022	0.013	29.144	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.894	-0.924	30.484	-0.140	-0.140	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.877	0.915	26.557	0.151	0.151	0.000	0.000	0.000	0.000
28	A	28	THR	0	0.049	0.010	24.079	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.051	0.026	21.034	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	30	PHE	0	-0.029	-0.014	18.513	0.023	0.023	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.840	-0.916	17.633	-0.525	-0.525	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.067	-0.032	13.390	0.046	0.046	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.060	-0.002	12.950	-0.051	-0.051	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.966	-0.976	11.444	-0.885	-0.885	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.033	0.011	13.159	0.065	0.065	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.017	0.002	15.926	0.072	0.072	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.051	-0.036	16.368	-0.061	-0.061	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.025	0.021	18.583	0.054	0.054	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.010	-0.008	21.320	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.017	0.020	24.090	0.027	0.027	0.000	0.000	0.000	0.000
41	A	41	CYS	0	0.003	0.011	26.960	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	42	MET	0	0.025	0.017	29.218	0.011	0.011	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.739	-0.864	32.012	-0.141	-0.141	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.035	-0.009	33.819	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.113	-0.042	35.287	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	HIS	0	-0.098	-0.031	33.755	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.058	-0.037	37.352	0.006	0.006	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.062	-0.037	36.888	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.000	0.012	31.266	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.009	-0.002	29.291	0.008	0.008	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.008	-0.009	28.244	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.025	-0.024	23.396	0.014	0.014	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.027	0.017	21.651	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.060	-0.037	20.445	0.031	0.031	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.856	-0.933	20.298	-0.363	-0.363	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.015	-0.019	15.400	0.022	0.022	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.864	-0.922	18.021	-0.317	-0.317	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.054	-0.019	20.581	0.038	0.038	0.000	0.000	0.000	0.000
59	A	59	PHE	0	-0.061	-0.039	16.520	0.005	0.005	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.865	-0.933	17.856	-0.224	-0.224	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.972	-0.977	12.408	-0.357	-0.357	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.008	-0.005	12.336	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.015	0.017	4.711	0.317	0.426	-0.001	-0.001	-0.107	0.000
64	A	64	CYS	0	0.009	0.007	8.522	-0.127	-0.127	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.008	0.023	4.364	0.080	0.202	-0.001	-0.006	-0.115	0.000
66	A	66	LYS	1	0.886	0.925	7.668	1.618	1.618	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.049	0.018	9.674	-0.127	-0.127	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.044	-0.008	10.356	-0.057	-0.057	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.026	0.025	13.512	0.053	0.053	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.023	-0.020	13.365	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.110	0.072	17.331	0.040	0.040	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.017	-0.011	18.705	0.027	0.027	0.000	0.000	0.000	0.000
73	A	73	ASN	0	0.024	0.011	22.200	0.022	0.022	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.079	0.018	25.055	0.004	0.004	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.026	-0.006	26.682	0.014	0.014	0.000	0.000	0.000	0.000
76	A	76	HIS	0	-0.033	-0.040	24.926	0.015	0.015	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.058	0.043	21.013	0.013	0.013	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.000	0.011	24.194	0.013	0.013	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.900	0.942	27.233	0.089	0.089	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.007	0.015	21.398	0.013	0.013	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.047	0.022	21.789	0.012	0.012	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.762	0.890	25.139	0.122	0.122	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.048	-0.011	25.900	0.010	0.010	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.044	-0.014	21.585	0.010	0.010	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.815	-0.903	26.084	-0.070	-0.070	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.093	-0.079	26.187	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.873	-0.934	26.864	-0.072	-0.072	0.000	0.000	0.000	0.000
88	A	88	CYS	0	-0.154	-0.033	22.947	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.072	0.034	20.119	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.020	-0.018	18.537	0.015	0.015	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.025	-0.019	12.401	-0.034	-0.034	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.002	0.002	13.763	0.058	0.058	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.863	-0.937	8.646	-0.676	-0.676	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.032	0.022	9.042	0.199	0.199	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.883	0.937	5.799	-1.971	-1.971	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.869	0.897	5.538	-0.681	-0.681	0.000	0.000	0.000	0.000
97	A	97	DVA	0	0.063	0.031	7.506	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	98	DAS	-1	-0.891	-0.945	9.586	-0.205	-0.205	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.833	-0.908	11.836	-0.234	-0.234	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.005	0.012	13.607	0.065	0.065	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.007	0.008	13.174	-0.078	-0.078	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.073	-0.054	10.765	0.123	0.123	0.000	0.000	0.000	0.000
103	A	103	SER	0	0.014	0.014	13.992	-0.067	-0.067	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.021	-0.032	13.360	0.074	0.074	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.062	0.038	16.975	-0.032	-0.032	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.037	-0.018	17.928	0.044	0.044	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.754	-0.913	20.466	-0.031	-0.031	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.038	-0.020	22.537	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.006	-0.002	23.852	0.015	0.015	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.047	-0.012	25.442	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.899	0.968	24.557	0.017	0.017	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.005	-0.019	18.018	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	MET	0	-0.069	-0.010	20.694	0.015	0.015	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.989	1.000	14.340	-0.248	-0.248	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.003	-0.010	17.880	0.021	0.021	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.004	0.002	16.708	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.049	-0.010	17.564	0.025	0.025	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.022	-0.018	17.917	-0.030	-0.030	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.056	-0.022	15.009	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.076	-0.044	19.175	0.040	0.040	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.834	-0.912	20.987	-0.311	-0.311	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.133	-0.065	22.854	0.030	0.030	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.917	-0.951	24.433	-0.255	-0.255	0.000	0.000	0.000	0.000
124	A	124	DAL	0	-0.057	-0.037	26.150	0.019	0.019	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.901	-0.928	27.270	-0.232	-0.232	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.072	-0.028	25.714	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.011	-0.021	27.613	0.019	0.019	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.919	-0.966	28.999	-0.254	-0.254	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.062	-0.023	30.592	0.012	0.012	0.000	0.000	0.000	0.000
130	A	130	PRO	0	-0.029	-0.011	33.237	0.005	0.005	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.901	-0.948	35.697	-0.162	-0.162	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.063	-0.055	37.776	0.007	0.007	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.033	-0.013	40.713	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.032	-0.008	42.886	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.892	-0.955	44.522	-0.085	-0.085	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.008	-0.023	46.792	0.004	0.004	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.036	-0.005	41.191	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.026	0.012	44.145	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	THR	0	0.017	0.015	41.288	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.014	0.009	42.608	0.006	0.006	0.000	0.000	0.000	0.000
141	A	141	SER	0	0.056	0.048	42.248	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	142	SER	0	0.007	-0.033	38.071	0.005	0.005	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.015	0.003	40.792	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.908	-0.956	42.369	-0.066	-0.066	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.042	0.001	41.687	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.011	-0.006	39.968	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.926	0.968	43.293	0.064	0.064	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.030	0.026	46.593	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	THR	0	0.001	0.004	43.562	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.801	0.917	42.866	0.085	0.085	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.837	-0.924	47.049	-0.060	-0.060	0.000	0.000	0.000	0.000
152	A	152	PHE	0	-0.008	-0.022	49.214	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.056	-0.031	46.843	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.055	-0.014	49.225	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.046	-0.031	51.938	0.003	0.003	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.015	0.005	52.872	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.917	-0.969	53.460	-0.063	-0.063	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.950	-0.963	48.844	-0.080	-0.080	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.054	-0.009	49.053	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.001	0.003	47.045	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.021	-0.023	49.769	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.014	0.016	46.403	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.017	0.006	50.424	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	CYS	0	-0.048	-0.018	50.225	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	THR	0	0.045	0.024	52.338	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.882	0.942	52.666	0.069	0.069	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.022	-0.020	53.887	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.904	-0.954	54.475	-0.056	-0.056	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.019	0.000	49.288	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.007	-0.003	52.476	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.019	-0.005	48.374	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	THR	0	0.036	0.000	52.498	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.007	0.001	52.454	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.887	0.934	54.533	0.051	0.051	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.066	0.054	56.888	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.061	-0.043	57.577	0.002	0.002	0.000	0.000	0.000	0.000
177	A	177	MET	0	-0.036	-0.018	57.982	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	CYS	0	-0.029	-0.011	58.492	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.838	-0.894	59.330	-0.051	-0.051	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.021	-0.021	55.377	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	CYS	0	-0.019	-0.023	56.432	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	MET	0	-0.008	0.018	52.248	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	THR	0	0.024	-0.004	54.686	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.038	-0.006	49.494	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	SER	0	0.065	0.025	53.628	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.050	-0.007	51.376	0.001	0.001	0.000	0.000	0.000	0.000
187	A	194	GLY	0	-0.007	-0.019	46.258	0.001	0.001	0.000	0.000	0.000	0.000
188	A	195	LEU	0	-0.028	-0.014	46.063	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	196	GLN	0	-0.021	-0.013	44.629	0.004	0.004	0.000	0.000	0.000	0.000
190	A	197	ILE	0	0.030	0.007	46.692	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	198	GLU	-1	-0.930	-0.948	42.793	-0.105	-0.105	0.000	0.000	0.000	0.000
192	A	199	HIS	0	-0.016	-0.051	47.297	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	200	ASN	0	-0.057	-0.041	47.047	0.003	0.003	0.000	0.000	0.000	0.000
194	A	201	LYS	1	0.910	0.963	50.927	0.082	0.082	0.000	0.000	0.000	0.000
195	A	202	ASP	-1	-0.833	-0.889	51.795	-0.068	-0.068	0.000	0.000	0.000	0.000
196	A	203	VAL	0	-0.023	-0.001	49.234	0.000	0.000	0.000	0.000	0.000	0.000
197	A	204	THR	0	-0.007	-0.018	52.122	0.002	0.002	0.000	0.000	0.000	0.000
198	A	205	ALA	0	-0.007	0.010	48.756	0.000	0.000	0.000	0.000	0.000	0.000
199	A	206	SER	0	0.027	0.018	50.298	0.001	0.001	0.000	0.000	0.000	0.000
200	A	207	PHE	0	0.004	0.002	44.614	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	208	ALA	0	0.075	0.035	44.175	0.004	0.004	0.000	0.000	0.000	0.000
202	A	209	LEU	0	0.028	0.009	44.747	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	210	LYS	1	0.901	0.933	41.086	0.091	0.091	0.000	0.000	0.000	0.000
204	A	211	GLN	0	0.035	0.011	39.270	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	212	ILE	0	0.036	0.036	40.113	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	213	SER	0	-0.019	-0.023	41.149	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	214	GLU	-1	-0.788	-0.870	37.912	-0.102	-0.102	0.000	0.000	0.000	0.000
208	A	215	PHE	0	0.003	-0.005	36.457	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	216	ALA	0	0.026	-0.001	36.909	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	217	LYS	1	0.752	0.866	37.057	0.102	0.102	0.000	0.000	0.000	0.000
211	A	218	SER	0	0.032	0.013	33.350	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	219	ALA	0	-0.018	-0.008	34.241	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	220	PRO	0	-0.036	-0.024	33.154	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	221	LEU	0	-0.041	-0.020	28.497	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	222	ALA	0	0.000	0.007	31.931	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	223	ASP	-1	-0.872	-0.901	34.612	-0.101	-0.101	0.000	0.000	0.000	0.000
217	A	224	ASN	0	-0.062	-0.029	37.836	0.011	0.011	0.000	0.000	0.000	0.000
218	A	225	VAL	0	-0.004	-0.006	37.616	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	226	LYS	1	0.943	0.975	37.223	0.145	0.145	0.000	0.000	0.000	0.000
220	A	227	LEU	0	-0.019	-0.007	39.054	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	228	SER	0	-0.029	-0.006	40.235	0.003	0.003	0.000	0.000	0.000	0.000
222	A	229	LEU	0	0.018	-0.001	42.096	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	230	SER	0	0.068	0.015	44.091	0.001	0.001	0.000	0.000	0.000	0.000
224	A	231	GLY	0	-0.001	0.019	46.720	0.000	0.000	0.000	0.000	0.000	0.000
225	A	232	GLN	0	-0.024	-0.025	48.425	0.004	0.004	0.000	0.000	0.000	0.000
226	A	233	ALA	0	-0.005	0.011	43.076	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	234	PRO	0	-0.011	-0.028	39.950	0.003	0.003	0.000	0.000	0.000	0.000
228	A	235	LEU	0	0.007	0.023	41.282	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	236	ILE	0	-0.002	-0.001	36.172	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	237	MET	0	-0.037	0.000	37.444	0.008	0.008	0.000	0.000	0.000	0.000
231	A	238	GLU	-1	-0.889	-0.977	33.299	-0.173	-0.173	0.000	0.000	0.000	0.000
232	A	239	PHE	0	-0.003	-0.019	32.714	0.012	0.012	0.000	0.000	0.000	0.000
233	A	240	LYS	1	0.979	0.986	30.755	0.150	0.150	0.000	0.000	0.000	0.000
234	A	241	GLY	0	-0.012	-0.003	29.604	0.013	0.013	0.000	0.000	0.000	0.000
235	A	242	GLU	-1	-0.964	-0.988	26.532	-0.182	-0.182	0.000	0.000	0.000	0.000
236	A	243	ALA	0	0.025	0.032	23.566	0.001	0.001	0.000	0.000	0.000	0.000
237	A	244	CYS	0	-0.010	-0.020	24.049	-0.030	-0.030	0.000	0.000	0.000	0.000
238	A	245	VAL	0	-0.019	0.007	26.102	0.026	0.026	0.000	0.000	0.000	0.000
239	A	246	LEU	0	0.017	0.020	27.714	-0.017	-0.017	0.000	0.000	0.000	0.000
240	A	247	LYS	1	0.899	0.960	30.032	0.212	0.212	0.000	0.000	0.000	0.000
241	A	248	PHE	0	0.027	0.020	32.166	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	249	TYR	0	0.017	0.003	32.513	0.004	0.004	0.000	0.000	0.000	0.000
243	A	250	LEU	0	0.021	0.001	37.088	0.000	0.000	0.000	0.000	0.000	0.000
244	A	251	ALA	0	0.033	0.023	40.378	0.003	0.003	0.000	0.000	0.000	0.000
245	A	252	PRO	0	0.042	0.030	43.251	0.002	0.002	0.000	0.000	0.000	0.000
246	A	253	LYS	1	0.825	0.911	44.962	0.095	0.095	0.000	0.000	0.000	0.000
247	A	254	PHE	0	0.013	0.006	49.237	0.002	0.002	0.000	0.000	0.000	0.000

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