FMO DATABASE

FMODB ID: Z69KN

Calculation Name: 3DMP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DMP

Chain ID: A

ChEMBL ID:

UniProt ID: Q63VS8

Base Structure: X-ray

Registration Date: 2023-06-26

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	214
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2478954.905889
FMO2-HF: Nuclear repulsion	2395796.948702
FMO2-HF: Total energy	-83157.957187
FMO2-MP2: Total energy	-83401.578315

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:0:SER)

Summations of interaction energy for fragment #1(A:0: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.
-14.287	-6.539	0.204	-4.014	-3.938	-0.019

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.004

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	2	LYS	1	0.929	0.992	3.815	2.066	4.819	-0.027	-1.510	-1.216	0.001
4	A	3	GLN	0	-0.015	-0.018	6.852	0.233	0.233	0.000	0.000	0.000	0.000
5	A	4	ASP	-1	-0.779	-0.849	9.898	-0.619	-0.619	0.000	0.000	0.000	0.000
6	A	5	SER	0	0.003	-0.014	13.591	0.051	0.051	0.000	0.000	0.000	0.000
7	A	6	ARG	1	0.813	0.882	15.992	0.647	0.647	0.000	0.000	0.000	0.000
8	A	7	PHE	0	-0.026	-0.017	15.275	0.035	0.035	0.000	0.000	0.000	0.000
9	A	8	PRO	0	0.024	0.020	14.300	-0.095	-0.095	0.000	0.000	0.000	0.000
10	A	9	ASN	0	-0.021	-0.024	13.715	0.010	0.010	0.000	0.000	0.000	0.000
11	A	10	LEU	0	-0.003	0.014	12.382	-0.036	-0.036	0.000	0.000	0.000	0.000
12	A	11	PHE	0	-0.031	-0.020	7.704	0.022	0.022	0.000	0.000	0.000	0.000
13	A	12	ILE	0	-0.018	-0.005	7.976	0.122	0.122	0.000	0.000	0.000	0.000
14	A	13	LEU	0	0.002	0.001	4.888	-1.438	-1.387	-0.001	-0.025	-0.024	0.000
15	A	14	ASP	-1	-0.848	-0.934	3.064	-9.460	-8.171	0.051	-0.708	-0.633	-0.006
16	A	15	HIS	0	0.084	0.052	3.091	0.242	1.041	0.038	-0.224	-0.613	0.000
17	A	16	PRO	0	0.044	0.006	4.079	0.700	0.808	0.003	-0.026	-0.086	0.000
18	A	17	LEU	0	-0.014	-0.019	7.416	0.216	0.216	0.000	0.000	0.000	0.000
19	A	18	ILE	0	0.009	0.024	5.435	0.311	0.311	0.000	0.000	0.000	0.000
20	A	19	GLN	0	-0.014	-0.025	6.295	0.922	0.922	0.000	0.000	0.000	0.000
21	A	20	HIS	0	-0.009	0.002	9.886	0.245	0.245	0.000	0.000	0.000	0.000
22	A	21	LYS	1	0.886	0.919	12.052	0.845	0.845	0.000	0.000	0.000	0.000
23	A	22	LEU	0	0.037	0.017	12.109	0.126	0.126	0.000	0.000	0.000	0.000
24	A	23	THR	0	-0.025	-0.003	14.041	0.135	0.135	0.000	0.000	0.000	0.000
25	A	24	HIS	0	-0.016	-0.008	16.167	0.137	0.137	0.000	0.000	0.000	0.000
26	A	25	MET	0	-0.018	0.035	15.332	0.080	0.080	0.000	0.000	0.000	0.000
27	A	26	ARG	1	0.756	0.833	14.212	1.006	1.006	0.000	0.000	0.000	0.000
28	A	27	ASP	-1	-0.884	-0.916	19.763	-0.350	-0.350	0.000	0.000	0.000	0.000
29	A	28	LYS	1	0.969	0.975	22.392	0.301	0.301	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.928	-0.959	25.760	-0.270	-0.270	0.000	0.000	0.000	0.000
31	A	30	THR	0	-0.123	-0.077	21.768	0.031	0.031	0.000	0.000	0.000	0.000
32	A	31	SER	0	0.005	-0.007	24.825	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	32	THR	0	0.076	0.022	25.378	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	33	ARG	1	0.920	0.959	25.668	0.212	0.212	0.000	0.000	0.000	0.000
35	A	34	THR	0	0.012	0.000	21.357	0.002	0.002	0.000	0.000	0.000	0.000
36	A	35	PHE	0	0.035	0.031	21.273	-0.038	-0.038	0.000	0.000	0.000	0.000
37	A	36	ARG	1	0.889	0.938	20.690	0.251	0.251	0.000	0.000	0.000	0.000
38	A	37	GLU	-1	-0.886	-0.929	20.536	-0.384	-0.384	0.000	0.000	0.000	0.000
39	A	38	LEU	0	0.025	0.004	16.202	-0.029	-0.029	0.000	0.000	0.000	0.000
40	A	39	LEU	0	0.008	0.011	15.954	-0.105	-0.105	0.000	0.000	0.000	0.000
41	A	40	ARG	1	0.827	0.919	16.386	0.278	0.278	0.000	0.000	0.000	0.000
42	A	41	GLU	-1	-0.820	-0.925	14.600	-0.599	-0.599	0.000	0.000	0.000	0.000
43	A	42	ILE	0	-0.008	-0.001	10.934	-0.077	-0.077	0.000	0.000	0.000	0.000
44	A	43	THR	0	-0.006	-0.007	11.045	-0.192	-0.192	0.000	0.000	0.000	0.000
45	A	44	LEU	0	0.033	0.041	12.377	-0.038	-0.038	0.000	0.000	0.000	0.000
46	A	45	LEU	0	-0.036	-0.034	8.238	0.031	0.031	0.000	0.000	0.000	0.000
47	A	46	MET	0	-0.034	-0.010	8.019	-0.193	-0.193	0.000	0.000	0.000	0.000
48	A	47	GLY	0	0.052	0.007	8.851	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	48	TYR	0	-0.032	0.013	7.351	0.329	0.329	0.000	0.000	0.000	0.000
50	A	49	GLU	-1	-0.893	-0.951	3.171	-6.007	-3.359	0.141	-1.520	-1.269	-0.014
51	A	50	ILE	0	-0.069	-0.014	6.274	0.560	0.560	0.000	0.000	0.000	0.000
52	A	51	THR	0	-0.060	-0.067	8.756	0.262	0.262	0.000	0.000	0.000	0.000
53	A	52	ARG	1	0.895	0.952	4.341	-1.533	-1.433	-0.001	-0.001	-0.097	0.000
54	A	53	ASN	0	-0.031	-0.014	9.599	0.236	0.236	0.000	0.000	0.000	0.000
55	A	54	LEU	0	-0.007	0.001	12.317	-0.076	-0.076	0.000	0.000	0.000	0.000
56	A	55	PRO	0	-0.012	0.000	15.203	0.056	0.056	0.000	0.000	0.000	0.000
57	A	56	ILE	0	-0.007	0.004	17.621	-0.041	-0.041	0.000	0.000	0.000	0.000
58	A	57	THR	0	-0.038	-0.015	20.261	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	58	THR	0	0.012	0.000	23.851	0.008	0.008	0.000	0.000	0.000	0.000
60	A	59	LYS	1	0.922	0.978	26.558	-0.076	-0.076	0.000	0.000	0.000	0.000
61	A	60	ARG	1	0.908	0.954	29.013	-0.107	-0.107	0.000	0.000	0.000	0.000
62	A	61	VAL	0	-0.040	-0.028	28.954	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	62	GLU	-1	-0.909	-0.943	31.910	0.081	0.081	0.000	0.000	0.000	0.000
64	A	63	THR	0	-0.048	-0.015	30.427	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	64	PRO	0	0.000	-0.024	32.910	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	65	LEU	0	-0.041	-0.010	33.186	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	66	VAL	0	-0.005	0.004	33.413	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	67	GLU	-1	-0.871	-0.933	34.292	0.094	0.094	0.000	0.000	0.000	0.000
69	A	68	ILE	0	-0.045	-0.028	28.143	0.011	0.011	0.000	0.000	0.000	0.000
70	A	69	ASP	-1	-0.831	-0.917	29.153	0.141	0.141	0.000	0.000	0.000	0.000
71	A	70	ALA	0	-0.007	-0.010	25.959	0.023	0.023	0.000	0.000	0.000	0.000
72	A	71	PRO	0	0.009	0.003	20.970	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	72	VAL	0	-0.031	-0.017	22.049	-0.022	-0.022	0.000	0.000	0.000	0.000
74	A	73	ILE	0	0.096	0.038	16.563	0.020	0.020	0.000	0.000	0.000	0.000
75	A	74	ALA	0	-0.036	-0.021	20.906	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	75	GLY	0	0.052	0.021	20.898	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	76	LYS	1	0.975	0.975	21.946	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	77	LYS	1	0.887	0.963	22.454	-0.055	-0.055	0.000	0.000	0.000	0.000
79	A	78	LEU	0	0.073	0.036	16.942	0.001	0.001	0.000	0.000	0.000	0.000
80	A	79	ALA	0	-0.034	-0.011	21.425	0.009	0.009	0.000	0.000	0.000	0.000
81	A	80	ILE	0	0.029	0.038	18.181	-0.025	-0.025	0.000	0.000	0.000	0.000
82	A	81	VAL	0	-0.032	-0.040	21.132	0.037	0.037	0.000	0.000	0.000	0.000
83	A	82	PRO	0	-0.001	0.017	22.385	-0.035	-0.035	0.000	0.000	0.000	0.000
84	A	83	VAL	0	0.011	0.017	22.688	0.046	0.046	0.000	0.000	0.000	0.000
85	A	84	LEU	0	-0.075	-0.024	24.967	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	85	ARG	1	0.965	0.954	27.797	0.260	0.260	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.057	0.007	23.829	0.005	0.005	0.000	0.000	0.000	0.000
88	A	87	GLY	0	0.060	0.037	21.647	-0.030	-0.030	0.000	0.000	0.000	0.000
89	A	88	VAL	0	-0.045	-0.028	21.777	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	89	GLY	0	0.040	0.016	21.799	0.007	0.007	0.000	0.000	0.000	0.000
91	A	90	MET	0	-0.049	-0.011	15.390	0.002	0.002	0.000	0.000	0.000	0.000
92	A	91	SER	0	0.037	0.004	18.202	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	92	ASP	-1	-0.863	-0.930	20.512	-0.297	-0.297	0.000	0.000	0.000	0.000
94	A	93	GLY	0	0.049	0.036	17.011	0.031	0.031	0.000	0.000	0.000	0.000
95	A	94	LEU	0	-0.005	-0.018	14.177	0.023	0.023	0.000	0.000	0.000	0.000
96	A	95	LEU	0	-0.035	-0.016	17.183	0.056	0.056	0.000	0.000	0.000	0.000
97	A	96	GLU	-1	-0.984	-0.976	18.485	-0.263	-0.263	0.000	0.000	0.000	0.000
98	A	97	LEU	0	-0.049	-0.014	12.823	0.051	0.051	0.000	0.000	0.000	0.000
99	A	98	ILE	0	-0.067	-0.042	15.437	0.079	0.079	0.000	0.000	0.000	0.000
100	A	99	PRO	0	0.064	0.039	19.269	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	100	SER	0	-0.132	-0.066	22.809	0.010	0.010	0.000	0.000	0.000	0.000
102	A	101	ALA	0	0.012	0.017	21.163	0.017	0.017	0.000	0.000	0.000	0.000
103	A	102	ARG	1	0.896	0.948	23.303	0.076	0.076	0.000	0.000	0.000	0.000
104	A	103	VAL	0	0.048	0.029	24.151	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	104	GLY	0	-0.047	-0.020	25.364	0.024	0.024	0.000	0.000	0.000	0.000
106	A	105	HIS	0	-0.003	-0.013	26.122	-0.031	-0.031	0.000	0.000	0.000	0.000
107	A	106	ILE	0	0.019	0.010	25.533	0.025	0.025	0.000	0.000	0.000	0.000
108	A	107	GLY	0	0.006	-0.001	27.937	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	108	VAL	0	0.043	-0.054	29.195	0.021	0.021	0.000	0.000	0.000	0.000
110	A	109	TYR	0	-0.007	0.000	29.550	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	110	ARG	1	0.928	1.030	31.194	0.168	0.168	0.000	0.000	0.000	0.000
112	A	111	ALA	0	-0.113	-0.015	31.471	0.015	0.015	0.000	0.000	0.000	0.000
113	A	112	ASP	-1	-0.869	-0.934	32.160	-0.251	-0.251	0.000	0.000	0.000	0.000
114	A	113	ASP	-1	-0.899	-0.947	32.180	-0.239	-0.239	0.000	0.000	0.000	0.000
115	A	114	HIS	0	-0.024	-0.008	33.602	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	115	ARG	1	0.968	0.982	34.682	0.155	0.155	0.000	0.000	0.000	0.000
117	A	116	PRO	0	0.092	0.029	31.183	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	117	VAL	0	-0.128	-0.071	33.006	0.017	0.017	0.000	0.000	0.000	0.000
119	A	118	GLU	-1	-0.722	-0.865	32.556	-0.170	-0.170	0.000	0.000	0.000	0.000
120	A	119	TYR	0	-0.055	-0.028	31.217	0.015	0.015	0.000	0.000	0.000	0.000
121	A	120	LEU	0	-0.029	-0.016	32.387	0.012	0.012	0.000	0.000	0.000	0.000
122	A	121	VAL	0	0.044	0.044	30.671	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	122	ARG	1	0.848	0.917	30.959	0.154	0.154	0.000	0.000	0.000	0.000
124	A	123	LEU	0	0.062	0.038	27.153	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	124	PRO	0	-0.006	-0.002	26.421	0.013	0.013	0.000	0.000	0.000	0.000
126	A	125	ASP	-1	-0.877	-0.946	29.616	-0.070	-0.070	0.000	0.000	0.000	0.000
127	A	126	LEU	0	0.012	-0.001	28.275	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	127	GLU	-1	-0.924	-0.968	27.733	-0.052	-0.052	0.000	0.000	0.000	0.000
129	A	128	ASP	-1	-0.992	-0.985	26.168	0.022	0.022	0.000	0.000	0.000	0.000
130	A	129	ARG	1	0.814	0.914	23.639	0.088	0.088	0.000	0.000	0.000	0.000
131	A	130	ILE	0	0.015	0.016	17.473	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	131	PHE	0	-0.013	-0.018	20.853	0.000	0.000	0.000	0.000	0.000	0.000
133	A	132	ILE	0	0.029	0.005	14.991	-0.019	-0.019	0.000	0.000	0.000	0.000
134	A	133	LEU	0	-0.008	-0.002	18.432	0.016	0.016	0.000	0.000	0.000	0.000
135	A	134	CYS	0	-0.040	-0.006	17.936	-0.081	-0.081	0.000	0.000	0.000	0.000
136	A	135	ASP	-1	-0.810	-0.948	18.665	-0.400	-0.400	0.000	0.000	0.000	0.000
137	A	136	PRO	0	0.032	0.013	18.038	-0.076	-0.076	0.000	0.000	0.000	0.000
138	A	137	MET	0	-0.011	0.004	17.944	-0.110	-0.110	0.000	0.000	0.000	0.000
139	A	138	VAL	0	-0.003	0.011	18.843	0.056	0.056	0.000	0.000	0.000	0.000
140	A	139	ALA	0	0.037	0.008	20.817	-0.030	-0.030	0.000	0.000	0.000	0.000
141	A	140	THR	0	0.091	0.031	23.356	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	141	GLY	0	0.071	0.032	23.377	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	142	TYR	0	0.020	0.005	24.371	0.002	0.002	0.000	0.000	0.000	0.000
144	A	143	SER	0	0.022	0.012	25.560	0.017	0.017	0.000	0.000	0.000	0.000
145	A	144	ALA	0	0.012	0.011	21.418	0.014	0.014	0.000	0.000	0.000	0.000
146	A	145	ALA	0	0.045	0.018	23.493	0.011	0.011	0.000	0.000	0.000	0.000
147	A	146	HIS	0	0.005	0.006	25.196	0.031	0.031	0.000	0.000	0.000	0.000
148	A	147	ALA	0	-0.010	-0.011	24.212	0.023	0.023	0.000	0.000	0.000	0.000
149	A	148	ILE	0	0.023	0.009	20.293	0.016	0.016	0.000	0.000	0.000	0.000
150	A	149	ASP	-1	-0.854	-0.931	24.800	-0.194	-0.194	0.000	0.000	0.000	0.000
151	A	150	VAL	0	-0.115	-0.047	28.252	0.025	0.025	0.000	0.000	0.000	0.000
152	A	151	LEU	0	0.013	0.007	24.123	0.020	0.020	0.000	0.000	0.000	0.000
153	A	152	LYS	1	0.959	1.001	24.318	0.231	0.231	0.000	0.000	0.000	0.000
154	A	153	ARG	1	0.854	0.930	28.389	0.177	0.177	0.000	0.000	0.000	0.000
155	A	154	ARG	1	0.742	0.848	30.796	0.158	0.158	0.000	0.000	0.000	0.000
156	A	155	GLY	0	0.015	0.009	31.115	0.009	0.009	0.000	0.000	0.000	0.000
157	A	156	VAL	0	-0.065	-0.021	25.116	0.012	0.012	0.000	0.000	0.000	0.000
158	A	157	PRO	0	0.036	0.010	24.685	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	158	GLY	0	0.047	0.015	22.328	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	159	GLU	-1	-0.857	-0.936	20.155	-0.119	-0.119	0.000	0.000	0.000	0.000
161	A	160	ARG	1	0.807	0.914	19.406	0.083	0.083	0.000	0.000	0.000	0.000
162	A	161	LEU	0	-0.015	-0.012	19.883	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	162	MET	0	-0.016	0.008	13.792	-0.038	-0.038	0.000	0.000	0.000	0.000
164	A	163	PHE	0	0.018	0.009	16.098	0.050	0.050	0.000	0.000	0.000	0.000
165	A	164	LEU	0	-0.011	-0.007	11.558	-0.113	-0.113	0.000	0.000	0.000	0.000
166	A	165	ALA	0	0.027	0.009	14.262	0.131	0.131	0.000	0.000	0.000	0.000
167	A	166	LEU	0	-0.044	-0.018	13.527	-0.191	-0.191	0.000	0.000	0.000	0.000
168	A	167	VAL	0	0.018	-0.003	13.642	-0.200	-0.200	0.000	0.000	0.000	0.000
169	A	168	ALA	0	-0.006	0.006	15.905	0.100	0.100	0.000	0.000	0.000	0.000
170	A	169	ALA	0	0.020	0.021	17.414	-0.052	-0.052	0.000	0.000	0.000	0.000
171	A	170	PRO	0	0.002	-0.009	18.840	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	171	GLU	-1	-0.835	-0.930	20.297	-0.427	-0.427	0.000	0.000	0.000	0.000
173	A	172	GLY	0	0.045	0.022	22.338	0.032	0.032	0.000	0.000	0.000	0.000
174	A	173	VAL	0	-0.059	-0.041	17.067	0.009	0.009	0.000	0.000	0.000	0.000
175	A	174	GLN	0	-0.025	0.001	20.082	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	175	VAL	0	0.023	0.022	22.788	0.031	0.031	0.000	0.000	0.000	0.000
177	A	176	PHE	0	-0.069	-0.036	18.377	0.024	0.024	0.000	0.000	0.000	0.000
178	A	177	GLN	0	0.020	-0.012	18.918	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	178	ASP	-1	-0.911	-0.948	21.725	-0.240	-0.240	0.000	0.000	0.000	0.000
180	A	179	ALA	0	-0.059	-0.013	25.345	0.028	0.028	0.000	0.000	0.000	0.000
181	A	180	HIS	0	-0.092	-0.072	22.075	0.045	0.045	0.000	0.000	0.000	0.000
182	A	181	PRO	0	0.060	0.045	21.164	-0.037	-0.037	0.000	0.000	0.000	0.000
183	A	182	ASP	-1	-0.920	-0.958	19.528	-0.168	-0.168	0.000	0.000	0.000	0.000
184	A	183	VAL	0	-0.083	-0.037	18.314	0.015	0.015	0.000	0.000	0.000	0.000
185	A	184	LYS	1	0.924	0.979	12.392	0.153	0.153	0.000	0.000	0.000	0.000
186	A	185	LEU	0	0.000	0.012	14.452	0.014	0.014	0.000	0.000	0.000	0.000
187	A	186	TYR	0	0.001	-0.023	8.384	-0.042	-0.042	0.000	0.000	0.000	0.000
188	A	187	VAL	0	0.022	0.010	10.357	0.172	0.172	0.000	0.000	0.000	0.000
189	A	188	ALA	0	0.020	0.007	9.170	-0.564	-0.564	0.000	0.000	0.000	0.000
190	A	189	SER	0	-0.079	-0.066	9.542	-0.297	-0.297	0.000	0.000	0.000	0.000
191	A	190	LEU	0	-0.027	0.000	11.937	0.126	0.126	0.000	0.000	0.000	0.000
192	A	191	ASP	-1	-0.736	-0.813	14.305	-0.948	-0.948	0.000	0.000	0.000	0.000
193	A	192	SER	0	-0.036	-0.070	17.042	0.005	0.005	0.000	0.000	0.000	0.000
194	A	193	HIS	0	-0.013	0.032	19.948	0.001	0.001	0.000	0.000	0.000	0.000
195	A	194	LEU	0	-0.033	-0.002	23.179	-0.029	-0.029	0.000	0.000	0.000	0.000
196	A	195	ASP	-1	-0.860	-0.930	25.749	-0.324	-0.324	0.000	0.000	0.000	0.000
197	A	196	ASP	-1	-0.905	-0.966	28.634	-0.248	-0.248	0.000	0.000	0.000	0.000
198	A	197	HIS	0	-0.091	-0.044	31.103	0.013	0.013	0.000	0.000	0.000	0.000
199	A	198	ALA	0	-0.024	0.002	28.413	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	199	TYR	0	-0.028	-0.037	26.040	-0.026	-0.026	0.000	0.000	0.000	0.000
201	A	200	ILE	0	-0.048	-0.029	19.469	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	201	VAL	0	0.002	0.043	22.603	0.004	0.004	0.000	0.000	0.000	0.000
203	A	202	PRO	0	-0.007	-0.040	18.686	-0.031	-0.031	0.000	0.000	0.000	0.000
204	A	203	GLY	0	0.012	0.014	19.289	0.034	0.034	0.000	0.000	0.000	0.000
205	A	204	LEU	0	0.000	-0.026	17.523	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	205	GLY	0	0.032	0.038	21.402	0.037	0.037	0.000	0.000	0.000	0.000
207	A	206	ASP	-1	-0.765	-0.854	24.673	-0.355	-0.355	0.000	0.000	0.000	0.000
208	A	207	ALA	0	0.020	-0.007	22.975	0.004	0.004	0.000	0.000	0.000	0.000
209	A	208	GLY	0	-0.020	-0.019	24.745	0.010	0.010	0.000	0.000	0.000	0.000
210	A	209	ASP	-1	-0.847	-0.925	27.798	-0.267	-0.267	0.000	0.000	0.000	0.000
211	A	210	ARG	1	0.763	0.867	22.562	0.470	0.470	0.000	0.000	0.000	0.000
212	A	211	LEU	0	-0.047	-0.025	22.279	0.006	0.006	0.000	0.000	0.000	0.000
213	A	212	PHE	0	-0.098	-0.059	26.334	0.017	0.017	0.000	0.000	0.000	0.000
214	A	213	GLY	0	-0.013	0.019	30.086	0.026	0.026	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)