FMO DATABASE

FMODB ID: MNM7Z

Calculation Name: 4R9Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4R9Z

Chain ID: A

ChEMBL ID:

UniProt ID: Q73Z74

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	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	251
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3220667.274486
FMO2-HF: Nuclear repulsion	3123919.011679
FMO2-HF: Total energy	-96748.262808
FMO2-MP2: Total energy	-97030.720755

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:4:SER)

Summations of interaction energy for fragment #1(A:4: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.
-13.097	-3.995	1.346	-4.1	-6.348	0.004

Interaction energy analysis for fragmet #1(A:4:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.066 / q_NPA : 0.010

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	6	GLY	0	0.009	0.013	3.585	-3.163	-0.900	-0.008	-1.101	-1.154	0.003
4	A	7	ASP	-1	-0.854	-0.928	3.138	-8.741	-6.916	0.054	-0.793	-1.086	-0.005
5	A	8	VAL	0	-0.063	-0.037	2.936	1.184	1.800	0.031	-0.223	-0.424	-0.001
6	A	9	LEU	0	-0.018	-0.027	5.433	0.888	0.888	0.000	0.000	0.000	0.000
7	A	10	ALA	0	0.026	0.026	7.839	0.314	0.314	0.000	0.000	0.000	0.000
8	A	11	THR	0	-0.032	-0.017	7.707	0.402	0.402	0.000	0.000	0.000	0.000
9	A	12	LEU	0	-0.056	-0.024	9.201	0.289	0.289	0.000	0.000	0.000	0.000
10	A	13	GLU	-1	-0.942	-0.949	11.672	-0.294	-0.294	0.000	0.000	0.000	0.000
11	A	14	LEU	0	-0.089	-0.039	14.210	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	15	GLU	-1	-0.880	-0.925	16.547	-0.406	-0.406	0.000	0.000	0.000	0.000
13	A	16	ARG	1	0.831	0.927	19.343	0.241	0.241	0.000	0.000	0.000	0.000
14	A	17	VAL	0	0.059	0.029	22.668	0.003	0.003	0.000	0.000	0.000	0.000
15	A	18	GLY	0	0.006	-0.007	25.311	0.021	0.021	0.000	0.000	0.000	0.000
16	A	19	GLN	0	-0.013	-0.009	26.890	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	20	TRP	0	0.001	-0.013	27.257	0.001	0.001	0.000	0.000	0.000	0.000
18	A	21	ARG	1	0.949	0.986	24.936	0.172	0.172	0.000	0.000	0.000	0.000
19	A	22	PHE	0	-0.013	-0.006	19.888	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	23	VAL	0	0.058	0.049	18.136	0.013	0.013	0.000	0.000	0.000	0.000
21	A	24	GLY	0	-0.005	0.003	15.435	-0.040	-0.040	0.000	0.000	0.000	0.000
22	A	25	GLN	0	0.045	0.015	12.568	0.008	0.008	0.000	0.000	0.000	0.000
23	A	26	GLN	0	-0.010	-0.016	11.232	-0.059	-0.059	0.000	0.000	0.000	0.000
24	A	27	LEU	0	0.018	0.015	4.871	-0.190	-0.190	0.000	0.000	0.000	0.000
25	A	28	PRO	0	0.018	-0.005	7.555	0.336	0.336	0.000	0.000	0.000	0.000
26	A	29	ALA	0	0.014	0.013	8.430	0.067	0.067	0.000	0.000	0.000	0.000
27	A	30	PRO	0	0.015	-0.014	10.612	-0.035	-0.035	0.000	0.000	0.000	0.000
28	A	31	ALA	0	0.012	0.014	13.530	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	32	ASN	0	-0.039	-0.005	14.773	-0.047	-0.047	0.000	0.000	0.000	0.000
30	A	33	HIS	0	-0.034	-0.019	15.010	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	34	ILE	0	-0.014	0.003	12.555	0.023	0.023	0.000	0.000	0.000	0.000
32	A	35	LEU	0	0.013	0.009	9.858	0.080	0.080	0.000	0.000	0.000	0.000
33	A	36	GLY	0	0.064	0.025	12.922	-0.075	-0.075	0.000	0.000	0.000	0.000
34	A	37	GLY	0	0.047	0.003	12.629	-0.045	-0.045	0.000	0.000	0.000	0.000
35	A	38	HIS	1	0.835	0.929	8.242	0.938	0.938	0.000	0.000	0.000	0.000
36	A	39	ILE	0	0.035	0.016	11.258	-0.071	-0.071	0.000	0.000	0.000	0.000
37	A	40	SER	0	-0.012	-0.014	14.603	0.000	0.000	0.000	0.000	0.000	0.000
38	A	41	ALA	0	0.013	0.017	12.397	0.008	0.008	0.000	0.000	0.000	0.000
39	A	42	GLN	0	0.000	-0.011	12.285	0.065	0.065	0.000	0.000	0.000	0.000
40	A	43	ALA	0	0.024	0.011	14.982	0.013	0.013	0.000	0.000	0.000	0.000
41	A	44	LEU	0	0.009	0.007	17.489	0.016	0.016	0.000	0.000	0.000	0.000
42	A	45	LEU	0	0.029	0.031	13.826	0.025	0.025	0.000	0.000	0.000	0.000
43	A	46	ALA	0	-0.003	0.003	18.139	0.007	0.007	0.000	0.000	0.000	0.000
44	A	47	ALA	0	0.009	0.001	20.417	0.014	0.014	0.000	0.000	0.000	0.000
45	A	48	SER	0	0.025	0.002	20.697	0.020	0.020	0.000	0.000	0.000	0.000
46	A	49	ARG	1	0.897	0.959	18.264	0.357	0.357	0.000	0.000	0.000	0.000
47	A	50	THR	0	-0.094	-0.068	23.085	0.006	0.006	0.000	0.000	0.000	0.000
48	A	51	ALA	0	-0.009	0.007	25.612	0.014	0.014	0.000	0.000	0.000	0.000
49	A	52	ALA	0	0.000	0.003	26.412	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	53	GLY	0	0.008	0.005	26.831	0.010	0.010	0.000	0.000	0.000	0.000
51	A	54	ARG	1	0.797	0.879	26.773	0.049	0.049	0.000	0.000	0.000	0.000
52	A	55	GLU	-1	-0.884	-0.941	23.483	0.020	0.020	0.000	0.000	0.000	0.000
53	A	56	PRO	0	-0.009	-0.005	21.188	0.004	0.004	0.000	0.000	0.000	0.000
54	A	57	HIS	0	0.075	0.060	24.080	0.006	0.006	0.000	0.000	0.000	0.000
55	A	58	SER	0	-0.072	-0.029	24.629	0.016	0.016	0.000	0.000	0.000	0.000
56	A	59	VAL	0	0.000	-0.007	20.343	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	60	HIS	0	0.033	0.064	23.459	0.025	0.025	0.000	0.000	0.000	0.000
58	A	61	THR	0	-0.007	-0.018	19.638	-0.031	-0.031	0.000	0.000	0.000	0.000
59	A	62	TYR	0	0.030	0.032	22.626	0.017	0.017	0.000	0.000	0.000	0.000
60	A	63	PHE	0	-0.053	-0.046	17.642	-0.027	-0.027	0.000	0.000	0.000	0.000
61	A	64	LEU	0	-0.052	-0.032	21.942	0.016	0.016	0.000	0.000	0.000	0.000
62	A	65	ARG	1	0.903	0.946	22.929	0.079	0.079	0.000	0.000	0.000	0.000
63	A	66	PRO	0	0.010	0.017	19.771	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	67	GLY	0	0.035	0.014	18.257	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	68	ASP	-1	-0.749	-0.869	17.404	-0.291	-0.291	0.000	0.000	0.000	0.000
66	A	69	SER	0	-0.006	-0.002	12.218	-0.024	-0.024	0.000	0.000	0.000	0.000
67	A	70	ARG	1	0.811	0.881	13.527	0.186	0.186	0.000	0.000	0.000	0.000
68	A	71	GLN	0	-0.004	0.009	15.895	-0.028	-0.028	0.000	0.000	0.000	0.000
69	A	72	PRO	0	0.008	0.014	16.169	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	73	VAL	0	-0.016	-0.014	16.583	0.062	0.062	0.000	0.000	0.000	0.000
71	A	74	ASP	-1	-0.861	-0.923	18.626	-0.317	-0.317	0.000	0.000	0.000	0.000
72	A	75	PHE	0	-0.037	-0.036	16.223	0.038	0.038	0.000	0.000	0.000	0.000
73	A	76	GLU	-1	-0.917	-0.962	21.947	-0.131	-0.131	0.000	0.000	0.000	0.000
74	A	77	VAL	0	-0.040	-0.021	23.760	0.011	0.011	0.000	0.000	0.000	0.000
75	A	78	VAL	0	0.004	-0.014	26.337	0.002	0.002	0.000	0.000	0.000	0.000
76	A	79	ASP	-1	-0.899	-0.963	29.686	-0.058	-0.058	0.000	0.000	0.000	0.000
77	A	80	LEU	0	-0.036	-0.021	29.989	0.005	0.005	0.000	0.000	0.000	0.000
78	A	81	GLN	0	-0.021	-0.018	32.856	0.011	0.011	0.000	0.000	0.000	0.000
79	A	82	GLU	-1	-0.750	-0.844	32.228	-0.058	-0.058	0.000	0.000	0.000	0.000
80	A	83	GLY	0	0.016	0.018	34.964	0.002	0.002	0.000	0.000	0.000	0.000
81	A	84	ARG	1	0.945	0.972	36.065	0.016	0.016	0.000	0.000	0.000	0.000
82	A	85	THR	0	-0.035	-0.027	35.206	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	86	PHE	0	0.044	0.019	32.006	0.002	0.002	0.000	0.000	0.000	0.000
84	A	87	SER	0	-0.021	-0.001	29.812	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	88	ALA	0	0.001	0.011	29.414	0.007	0.007	0.000	0.000	0.000	0.000
86	A	89	ARG	1	0.747	0.853	26.073	0.070	0.070	0.000	0.000	0.000	0.000
87	A	90	ARG	1	0.985	1.003	27.105	0.085	0.085	0.000	0.000	0.000	0.000
88	A	91	VAL	0	-0.040	-0.016	21.318	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	92	THR	0	-0.033	-0.052	24.245	0.012	0.012	0.000	0.000	0.000	0.000
90	A	93	ALA	0	-0.012	-0.001	19.833	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	94	ARG	1	0.900	0.925	21.938	0.163	0.163	0.000	0.000	0.000	0.000
92	A	95	GLN	0	-0.003	-0.009	17.712	0.016	0.016	0.000	0.000	0.000	0.000
93	A	96	ASP	-1	-0.884	-0.934	22.747	-0.212	-0.212	0.000	0.000	0.000	0.000
94	A	97	ASP	-1	-0.933	-0.962	26.161	-0.133	-0.133	0.000	0.000	0.000	0.000
95	A	98	LYS	1	0.870	0.937	24.315	0.146	0.146	0.000	0.000	0.000	0.000
96	A	99	ILE	0	0.015	-0.002	24.721	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	100	LEU	0	-0.037	-0.008	18.978	0.018	0.018	0.000	0.000	0.000	0.000
98	A	101	MET	0	0.013	0.014	19.179	0.023	0.023	0.000	0.000	0.000	0.000
99	A	102	GLU	-1	-0.849	-0.888	22.311	-0.088	-0.088	0.000	0.000	0.000	0.000
100	A	103	ALA	0	0.000	0.000	21.907	0.017	0.017	0.000	0.000	0.000	0.000
101	A	104	MET	0	-0.003	0.009	24.027	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	105	SER	0	0.008	0.002	23.575	0.008	0.008	0.000	0.000	0.000	0.000
103	A	106	SER	0	-0.024	-0.031	25.682	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	107	PHE	0	0.010	-0.007	23.236	0.008	0.008	0.000	0.000	0.000	0.000
105	A	108	LYS	1	0.890	0.944	28.152	-0.030	-0.030	0.000	0.000	0.000	0.000
106	A	109	VAL	0	0.085	0.061	29.184	0.000	0.000	0.000	0.000	0.000	0.000
107	A	110	VAL	0	0.049	0.005	29.882	0.008	0.008	0.000	0.000	0.000	0.000
108	A	111	ASN	0	-0.085	-0.044	32.323	0.003	0.003	0.000	0.000	0.000	0.000
109	A	112	SER	0	-0.003	0.004	35.550	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	113	ALA	0	-0.004	-0.001	34.975	0.003	0.003	0.000	0.000	0.000	0.000
111	A	114	ALA	0	0.013	0.009	35.595	0.006	0.006	0.000	0.000	0.000	0.000
112	A	115	ALA	0	0.001	-0.005	34.580	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	116	GLN	0	0.008	0.003	35.772	0.007	0.007	0.000	0.000	0.000	0.000
114	A	117	VAL	0	0.009	0.005	37.550	0.001	0.001	0.000	0.000	0.000	0.000
115	A	118	VAL	0	0.006	0.009	32.135	0.000	0.000	0.000	0.000	0.000	0.000
116	A	119	TYR	0	-0.021	-0.011	33.897	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	120	GLN	0	-0.034	-0.035	27.935	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	121	PRO	0	0.014	0.016	28.701	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	122	ILE	0	0.032	0.007	29.799	0.006	0.006	0.000	0.000	0.000	0.000
120	A	123	MET	0	-0.033	0.012	24.370	0.012	0.012	0.000	0.000	0.000	0.000
121	A	124	PRO	0	-0.030	-0.017	25.820	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	125	GLU	-1	-0.917	-0.947	26.688	0.226	0.226	0.000	0.000	0.000	0.000
123	A	126	ALA	0	-0.003	-0.013	23.901	0.010	0.010	0.000	0.000	0.000	0.000
124	A	127	PRO	0	0.003	0.012	24.022	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	128	SER	0	0.040	0.019	22.733	0.026	0.026	0.000	0.000	0.000	0.000
126	A	129	PRO	0	0.038	0.032	17.406	0.006	0.006	0.000	0.000	0.000	0.000
127	A	130	GLU	-1	-0.805	-0.895	18.962	0.553	0.553	0.000	0.000	0.000	0.000
128	A	131	SER	0	-0.108	-0.049	20.339	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	132	LEU	0	-0.015	0.005	19.223	0.007	0.007	0.000	0.000	0.000	0.000
130	A	151	ALA	0	-0.036	-0.026	4.074	0.163	0.298	0.001	-0.050	-0.086	0.000
131	A	152	SER	0	-0.007	0.038	3.602	-1.517	-0.951	0.018	-0.188	-0.397	-0.001
132	A	153	LEU	0	0.040	0.036	4.461	-0.764	-0.722	-0.001	-0.014	-0.027	0.000
133	A	154	ARG	1	0.990	0.971	2.961	-8.036	-6.266	0.656	-0.904	-1.523	0.011
134	A	155	TRP	0	0.011	0.023	2.604	0.823	2.569	0.580	-0.944	-1.381	-0.003
135	A	156	PHE	0	-0.009	0.008	3.557	-0.862	-0.876	0.016	0.123	-0.124	0.000
136	A	157	GLU	-1	-0.827	-0.898	6.760	1.980	1.980	0.000	0.000	0.000	0.000
137	A	158	ARG	1	0.884	0.905	9.193	-1.462	-1.462	0.000	0.000	0.000	0.000
138	A	159	ARG	1	0.852	0.929	12.473	-0.918	-0.918	0.000	0.000	0.000	0.000
139	A	160	THR	0	0.005	0.008	16.107	-0.047	-0.047	0.000	0.000	0.000	0.000
140	A	161	ILE	0	-0.010	0.006	18.539	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	162	GLU	-1	-0.891	-0.943	21.985	0.279	0.279	0.000	0.000	0.000	0.000
142	A	163	THR	0	-0.061	-0.048	22.704	0.037	0.037	0.000	0.000	0.000	0.000
143	A	164	GLU	-1	-0.868	-0.908	24.934	0.219	0.219	0.000	0.000	0.000	0.000
144	A	165	THR	0	-0.013	-0.025	26.599	0.011	0.011	0.000	0.000	0.000	0.000
145	A	166	VAL	0	0.021	0.018	28.475	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	167	PRO	0	0.013	0.003	30.352	0.008	0.008	0.000	0.000	0.000	0.000
147	A	168	PRO	0	0.010	-0.001	29.682	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	169	ALA	0	0.006	0.013	26.668	0.012	0.012	0.000	0.000	0.000	0.000
149	A	170	ARG	1	0.899	0.948	25.741	-0.250	-0.250	0.000	0.000	0.000	0.000
150	A	171	VAL	0	-0.008	0.006	21.032	0.010	0.010	0.000	0.000	0.000	0.000
151	A	172	PRO	0	-0.013	0.019	21.025	0.050	0.050	0.000	0.000	0.000	0.000
152	A	173	MET	0	-0.050	-0.020	13.826	0.032	0.032	0.000	0.000	0.000	0.000
153	A	174	TRP	0	0.028	0.009	16.802	-0.020	-0.020	0.000	0.000	0.000	0.000
154	A	175	TRP	0	-0.023	-0.035	10.304	0.161	0.161	0.000	0.000	0.000	0.000
155	A	176	ARG	1	0.953	0.975	10.821	-1.318	-1.318	0.000	0.000	0.000	0.000
156	A	177	PRO	0	-0.005	-0.003	8.019	0.325	0.325	0.000	0.000	0.000	0.000
157	A	178	ASP	-1	-0.933	-0.956	4.487	4.213	4.366	-0.001	-0.006	-0.146	0.000
158	A	179	GLY	0	0.016	-0.007	5.479	1.091	1.091	0.000	0.000	0.000	0.000
159	A	180	ARG	1	0.902	0.944	7.773	-0.642	-0.642	0.000	0.000	0.000	0.000
160	A	181	VAL	0	0.025	-0.012	10.020	-0.083	-0.083	0.000	0.000	0.000	0.000
161	A	182	PRO	0	-0.014	-0.016	11.597	0.015	0.015	0.000	0.000	0.000	0.000
162	A	183	ASP	-1	-0.967	-0.968	14.632	0.084	0.084	0.000	0.000	0.000	0.000
163	A	184	ASP	-1	-0.815	-0.886	16.881	-0.137	-0.137	0.000	0.000	0.000	0.000
164	A	185	PRO	0	0.000	-0.014	17.761	0.016	0.016	0.000	0.000	0.000	0.000
165	A	186	VAL	0	0.046	0.023	18.627	0.020	0.020	0.000	0.000	0.000	0.000
166	A	187	LEU	0	0.027	0.021	12.301	0.003	0.003	0.000	0.000	0.000	0.000
167	A	188	THR	0	-0.010	-0.007	14.346	0.024	0.024	0.000	0.000	0.000	0.000
168	A	189	ALA	0	0.008	0.012	15.485	0.053	0.053	0.000	0.000	0.000	0.000
169	A	190	SER	0	-0.039	-0.026	14.359	0.001	0.001	0.000	0.000	0.000	0.000
170	A	191	LEU	0	0.020	-0.002	9.202	0.003	0.003	0.000	0.000	0.000	0.000
171	A	192	VAL	0	0.039	0.016	12.250	0.125	0.125	0.000	0.000	0.000	0.000
172	A	193	ALA	0	-0.012	-0.001	14.999	0.051	0.051	0.000	0.000	0.000	0.000
173	A	194	TYR	0	-0.018	-0.044	6.761	-0.103	-0.103	0.000	0.000	0.000	0.000
174	A	195	MET	0	0.004	-0.002	10.930	0.117	0.117	0.000	0.000	0.000	0.000
175	A	196	SER	0	-0.062	-0.023	12.020	0.042	0.042	0.000	0.000	0.000	0.000
176	A	197	ALA	0	0.042	0.017	14.479	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	198	VAL	0	-0.045	-0.026	9.962	0.003	0.003	0.000	0.000	0.000	0.000
178	A	199	THR	0	0.002	-0.009	12.569	0.051	0.051	0.000	0.000	0.000	0.000
179	A	200	LEU	0	-0.005	0.004	14.780	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	201	THR	0	0.057	0.017	16.395	-0.025	-0.025	0.000	0.000	0.000	0.000
181	A	202	GLU	-1	-0.829	-0.916	15.363	0.742	0.742	0.000	0.000	0.000	0.000
182	A	203	PRO	0	0.023	0.038	19.692	-0.017	-0.017	0.000	0.000	0.000	0.000
183	A	204	ALA	0	0.053	0.013	22.626	-0.026	-0.026	0.000	0.000	0.000	0.000
184	A	205	PHE	0	-0.063	-0.028	21.096	-0.017	-0.017	0.000	0.000	0.000	0.000
185	A	206	ALA	0	0.023	0.011	23.290	-0.017	-0.017	0.000	0.000	0.000	0.000
186	A	207	ALA	0	0.013	0.014	24.823	-0.019	-0.019	0.000	0.000	0.000	0.000
187	A	208	ARG	1	0.799	0.878	26.636	-0.177	-0.177	0.000	0.000	0.000	0.000
188	A	209	GLY	0	-0.019	-0.003	27.673	-0.016	-0.016	0.000	0.000	0.000	0.000
189	A	210	GLY	0	-0.041	-0.012	24.284	0.005	0.005	0.000	0.000	0.000	0.000
190	A	211	VAL	0	-0.007	-0.003	25.043	0.001	0.001	0.000	0.000	0.000	0.000
191	A	212	GLY	0	-0.041	-0.023	25.652	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	213	ALA	0	0.050	0.015	22.415	0.025	0.025	0.000	0.000	0.000	0.000
193	A	214	SER	0	-0.019	-0.020	20.372	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	215	ALA	0	-0.004	0.000	20.133	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	216	GLN	0	-0.033	-0.011	15.838	-0.033	-0.033	0.000	0.000	0.000	0.000
196	A	217	ARG	1	0.946	0.973	20.686	-0.046	-0.046	0.000	0.000	0.000	0.000
197	A	218	ASP	-1	-0.837	-0.921	22.783	0.060	0.060	0.000	0.000	0.000	0.000
198	A	219	HIS	0	-0.001	-0.005	17.938	0.026	0.026	0.000	0.000	0.000	0.000
199	A	220	SER	0	0.002	-0.022	21.474	-0.028	-0.028	0.000	0.000	0.000	0.000
200	A	221	VAL	0	-0.030	-0.012	19.113	0.028	0.028	0.000	0.000	0.000	0.000
201	A	222	TRP	0	-0.012	-0.017	22.541	-0.024	-0.024	0.000	0.000	0.000	0.000
202	A	223	PHE	0	-0.034	-0.037	19.048	0.019	0.019	0.000	0.000	0.000	0.000
203	A	224	HIS	0	-0.035	-0.018	24.257	-0.015	-0.015	0.000	0.000	0.000	0.000
204	A	225	GLY	0	0.026	0.031	25.442	-0.016	-0.016	0.000	0.000	0.000	0.000
205	A	226	ARG	1	0.939	0.960	21.507	-0.059	-0.059	0.000	0.000	0.000	0.000
206	A	227	ALA	0	0.010	0.001	17.576	0.017	0.017	0.000	0.000	0.000	0.000
207	A	228	VAL	0	-0.008	-0.004	18.524	-0.023	-0.023	0.000	0.000	0.000	0.000
208	A	229	LEU	0	-0.004	0.001	12.169	0.050	0.050	0.000	0.000	0.000	0.000
209	A	230	SER	0	-0.053	-0.029	13.434	0.083	0.083	0.000	0.000	0.000	0.000
210	A	231	ASP	-1	-0.823	-0.913	15.738	0.489	0.489	0.000	0.000	0.000	0.000
211	A	232	TRP	0	-0.072	-0.041	13.077	0.083	0.083	0.000	0.000	0.000	0.000
212	A	233	LEU	0	-0.024	-0.020	14.589	-0.087	-0.087	0.000	0.000	0.000	0.000
213	A	234	PHE	0	0.022	0.009	17.165	0.067	0.067	0.000	0.000	0.000	0.000
214	A	235	TYR	0	-0.025	-0.021	16.827	-0.061	-0.061	0.000	0.000	0.000	0.000
215	A	236	ASP	-1	-0.772	-0.904	19.427	0.330	0.330	0.000	0.000	0.000	0.000
216	A	237	ARG	1	0.778	0.866	17.211	-0.575	-0.575	0.000	0.000	0.000	0.000
217	A	238	SER	0	0.013	0.011	22.693	-0.012	-0.012	0.000	0.000	0.000	0.000
218	A	239	SER	0	-0.030	-0.030	24.932	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	240	PRO	0	-0.038	-0.016	26.932	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	241	SER	0	0.034	0.012	29.743	-0.014	-0.014	0.000	0.000	0.000	0.000
221	A	242	SER	0	0.080	0.032	29.712	0.011	0.011	0.000	0.000	0.000	0.000
222	A	243	ALA	0	-0.032	0.008	31.375	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	244	GLY	0	0.029	0.016	33.700	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	245	SER	0	-0.003	0.013	30.116	0.012	0.012	0.000	0.000	0.000	0.000
225	A	246	LEU	0	0.026	0.029	28.162	0.007	0.007	0.000	0.000	0.000	0.000
226	A	247	ALA	0	-0.001	0.004	26.205	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	248	LEU	0	0.028	0.006	26.281	0.001	0.001	0.000	0.000	0.000	0.000
228	A	249	ALA	0	-0.004	0.007	22.573	0.014	0.014	0.000	0.000	0.000	0.000
229	A	250	SER	0	-0.037	-0.040	24.559	-0.029	-0.029	0.000	0.000	0.000	0.000
230	A	251	GLY	0	0.012	0.007	21.920	0.027	0.027	0.000	0.000	0.000	0.000
231	A	252	THR	0	-0.013	0.005	22.980	-0.037	-0.037	0.000	0.000	0.000	0.000
232	A	253	MET	0	-0.031	0.007	16.124	0.039	0.039	0.000	0.000	0.000	0.000
233	A	254	PHE	0	0.022	0.005	20.714	-0.041	-0.041	0.000	0.000	0.000	0.000
234	A	255	ASN	0	0.072	0.037	19.851	0.085	0.085	0.000	0.000	0.000	0.000
235	A	256	ARG	1	0.840	0.897	19.515	-0.470	-0.470	0.000	0.000	0.000	0.000
236	A	257	THR	0	-0.035	-0.025	21.805	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	258	GLY	0	0.032	0.010	24.268	-0.019	-0.019	0.000	0.000	0.000	0.000
238	A	259	GLU	-1	-0.950	-0.954	24.926	0.156	0.156	0.000	0.000	0.000	0.000
239	A	260	LEU	0	-0.027	-0.015	24.067	0.026	0.026	0.000	0.000	0.000	0.000
240	A	261	VAL	0	0.020	0.009	19.242	-0.015	-0.015	0.000	0.000	0.000	0.000
241	A	262	CYS	0	-0.035	-0.020	19.487	-0.018	-0.018	0.000	0.000	0.000	0.000
242	A	263	THR	0	0.010	0.014	22.886	0.026	0.026	0.000	0.000	0.000	0.000
243	A	264	VAL	0	0.001	-0.010	19.718	-0.018	-0.018	0.000	0.000	0.000	0.000
244	A	265	LYS	1	0.899	0.955	22.892	-0.139	-0.139	0.000	0.000	0.000	0.000
245	A	266	GLN	0	-0.027	-0.011	17.878	0.000	0.000	0.000	0.000	0.000	0.000
246	A	267	GLU	-1	-0.869	-0.900	23.041	0.095	0.095	0.000	0.000	0.000	0.000
247	A	268	MET	0	-0.073	-0.028	21.533	0.003	0.003	0.000	0.000	0.000	0.000
248	A	269	TYR	0	0.017	-0.004	23.916	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	270	PHE	0	-0.029	-0.030	23.336	0.012	0.012	0.000	0.000	0.000	0.000
250	A	271	PRO	0	-0.044	-0.022	25.629	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	272	PRO	0	0.003	0.017	28.676	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:SER)