FMO DATABASE

FMODB ID: 3958L

Calculation Name: 3GRP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GRP

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

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	236
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2794025.059426
FMO2-HF: Nuclear repulsion	2702416.669676
FMO2-HF: Total energy	-91608.38975
FMO2-MP2: Total energy	-91868.768186

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.
-1.159	-0.424	2.925	-1.508	-2.152	-0.003

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 : -0.019 / q_NPA : -0.029

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	PHE	0	-0.036	-0.034	3.829	1.722	2.718	-0.012	-0.349	-0.635	0.001
4	A	3	LYS	1	0.880	0.961	2.337	0.221	-0.045	2.938	-1.154	-1.518	-0.004
5	A	4	LEU	0	0.004	-0.002	5.081	-0.181	-0.176	-0.001	-0.005	0.001	0.000
6	A	5	THR	0	0.001	-0.010	5.348	0.288	0.288	0.000	0.000	0.000	0.000
7	A	6	GLY	0	-0.017	0.007	8.203	-0.092	-0.092	0.000	0.000	0.000	0.000
8	A	7	ARG	1	0.865	0.942	10.231	1.322	1.322	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.845	0.915	13.010	0.457	0.457	0.000	0.000	0.000	0.000
10	A	9	ALA	0	-0.006	-0.008	15.753	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	10	LEU	0	0.017	0.016	17.716	0.035	0.035	0.000	0.000	0.000	0.000
12	A	11	VAL	0	0.001	-0.005	18.775	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	12	THR	0	0.037	0.024	21.793	0.019	0.019	0.000	0.000	0.000	0.000
14	A	13	GLY	0	0.005	-0.012	24.787	0.004	0.004	0.000	0.000	0.000	0.000
15	A	14	ALA	0	0.010	-0.004	22.821	0.010	0.010	0.000	0.000	0.000	0.000
16	A	15	THR	0	-0.025	-0.005	24.271	0.009	0.009	0.000	0.000	0.000	0.000
17	A	16	GLY	0	0.032	0.010	26.784	0.011	0.011	0.000	0.000	0.000	0.000
18	A	17	GLY	0	-0.016	-0.014	25.490	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	18	ILE	0	0.031	0.015	21.858	0.007	0.007	0.000	0.000	0.000	0.000
20	A	19	GLY	0	0.059	0.022	21.334	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.828	-0.891	21.136	0.001	0.001	0.000	0.000	0.000	0.000
22	A	21	ALA	0	-0.001	-0.004	19.329	0.004	0.004	0.000	0.000	0.000	0.000
23	A	22	ILE	0	-0.024	-0.029	16.950	0.014	0.014	0.000	0.000	0.000	0.000
24	A	23	ALA	0	0.009	0.017	16.029	-0.025	-0.025	0.000	0.000	0.000	0.000
25	A	24	ARG	1	0.803	0.866	16.162	-0.058	-0.058	0.000	0.000	0.000	0.000
26	A	25	CYS	0	-0.053	-0.010	12.973	0.036	0.036	0.000	0.000	0.000	0.000
27	A	26	PHE	0	0.016	-0.021	11.552	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	27	HIS	0	-0.014	0.013	11.488	-0.057	-0.057	0.000	0.000	0.000	0.000
29	A	28	ALA	0	0.026	0.021	10.759	-0.027	-0.027	0.000	0.000	0.000	0.000
30	A	29	GLN	0	-0.091	-0.054	5.943	0.355	0.355	0.000	0.000	0.000	0.000
31	A	30	GLY	0	0.024	0.001	7.356	-0.414	-0.414	0.000	0.000	0.000	0.000
32	A	31	ALA	0	-0.019	0.009	9.371	-0.086	-0.086	0.000	0.000	0.000	0.000
33	A	32	ILE	0	0.016	0.016	12.207	0.092	0.092	0.000	0.000	0.000	0.000
34	A	33	VAL	0	-0.016	-0.012	15.384	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	34	GLY	0	0.044	0.018	17.844	0.027	0.027	0.000	0.000	0.000	0.000
36	A	35	LEU	0	-0.020	-0.022	20.281	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	36	HIS	0	0.067	0.026	23.357	0.005	0.005	0.000	0.000	0.000	0.000
38	A	37	GLY	0	-0.008	-0.017	26.589	0.006	0.006	0.000	0.000	0.000	0.000
39	A	38	THR	0	-0.026	-0.017	29.270	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	39	ARG	1	0.777	0.861	31.804	0.027	0.027	0.000	0.000	0.000	0.000
41	A	40	GLU	-1	-0.781	-0.899	30.961	-0.064	-0.064	0.000	0.000	0.000	0.000
42	A	41	ASP	-1	-0.788	-0.869	30.820	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	42	LYS	1	0.977	0.975	29.105	0.017	0.017	0.000	0.000	0.000	0.000
44	A	43	LEU	0	-0.015	-0.007	26.083	0.004	0.004	0.000	0.000	0.000	0.000
45	A	44	LYS	1	0.942	0.974	25.917	0.050	0.050	0.000	0.000	0.000	0.000
46	A	45	GLU	-1	-0.924	-0.950	26.731	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	46	ILE	0	-0.022	-0.001	21.805	0.005	0.005	0.000	0.000	0.000	0.000
48	A	47	ALA	0	0.007	-0.008	22.149	0.001	0.001	0.000	0.000	0.000	0.000
49	A	48	ALA	0	-0.059	-0.025	22.247	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	49	ASP	-1	-0.857	-0.914	21.853	0.055	0.055	0.000	0.000	0.000	0.000
51	A	50	LEU	0	-0.070	-0.023	16.958	0.011	0.011	0.000	0.000	0.000	0.000
52	A	51	GLY	0	0.018	0.016	18.251	0.002	0.002	0.000	0.000	0.000	0.000
53	A	52	LYS	1	0.890	0.930	14.855	0.192	0.192	0.000	0.000	0.000	0.000
54	A	53	ASP	-1	-0.906	-0.944	15.483	-0.280	-0.280	0.000	0.000	0.000	0.000
55	A	54	VAL	0	0.015	0.001	17.639	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	55	PHE	0	0.010	0.013	20.227	0.010	0.010	0.000	0.000	0.000	0.000
57	A	56	VAL	0	-0.017	-0.005	23.362	0.001	0.001	0.000	0.000	0.000	0.000
58	A	57	PHE	0	0.028	0.019	24.052	0.000	0.000	0.000	0.000	0.000	0.000
59	A	58	SER	0	0.035	0.011	28.629	0.006	0.006	0.000	0.000	0.000	0.000
60	A	59	ALA	0	-0.020	-0.018	31.728	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	60	ASN	0	0.038	0.040	33.322	0.001	0.001	0.000	0.000	0.000	0.000
62	A	61	LEU	0	0.037	-0.010	29.551	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	62	SER	0	-0.001	0.000	34.235	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	63	ASP	-1	-0.891	-0.942	37.410	-0.067	-0.067	0.000	0.000	0.000	0.000
65	A	64	ARG	1	0.977	0.984	37.162	0.077	0.077	0.000	0.000	0.000	0.000
66	A	65	LYS	1	0.951	0.960	36.831	0.060	0.060	0.000	0.000	0.000	0.000
67	A	66	SER	0	0.056	0.039	35.736	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	67	ILE	0	-0.029	-0.005	31.566	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	68	LYS	1	0.908	0.947	32.186	0.100	0.100	0.000	0.000	0.000	0.000
70	A	69	GLN	0	0.014	0.022	33.026	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	70	LEU	0	-0.024	-0.003	27.800	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	71	ALA	0	0.004	0.000	28.257	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	72	GLU	-1	-0.884	-0.933	28.307	-0.130	-0.130	0.000	0.000	0.000	0.000
74	A	73	VAL	0	-0.033	-0.029	29.481	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	74	ALA	0	0.033	0.016	25.092	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	75	GLU	-1	-0.864	-0.891	24.536	-0.236	-0.236	0.000	0.000	0.000	0.000
77	A	76	ARG	1	0.881	0.938	25.033	0.117	0.117	0.000	0.000	0.000	0.000
78	A	77	GLU	-1	-0.956	-0.984	25.965	-0.134	-0.134	0.000	0.000	0.000	0.000
79	A	78	MET	0	-0.060	-0.019	19.305	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	79	GLU	-1	-0.903	-0.936	20.912	-0.265	-0.265	0.000	0.000	0.000	0.000
81	A	80	GLY	0	-0.064	-0.020	21.304	-0.034	-0.034	0.000	0.000	0.000	0.000
82	A	81	ILE	0	-0.002	0.007	19.893	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	82	ASP	-1	-0.869	-0.940	15.804	-0.551	-0.551	0.000	0.000	0.000	0.000
84	A	83	ILE	0	-0.037	-0.026	13.476	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	84	LEU	0	0.001	0.017	18.122	0.031	0.031	0.000	0.000	0.000	0.000
86	A	85	VAL	0	0.001	-0.005	18.358	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	86	ASN	0	-0.064	-0.040	21.420	0.024	0.024	0.000	0.000	0.000	0.000
88	A	87	ASN	0	-0.005	-0.007	23.500	0.010	0.010	0.000	0.000	0.000	0.000
89	A	88	ALA	0	-0.070	-0.029	25.504	0.013	0.013	0.000	0.000	0.000	0.000
90	A	89	GLY	0	0.071	0.032	28.724	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	90	ILE	0	-0.058	-0.022	31.791	0.005	0.005	0.000	0.000	0.000	0.000
92	A	91	THR	0	0.031	-0.009	32.787	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	92	ARG	1	0.882	0.960	35.197	0.033	0.033	0.000	0.000	0.000	0.000
94	A	93	ASP	-1	-0.796	-0.891	38.829	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	94	GLY	0	-0.030	-0.005	42.136	0.002	0.002	0.000	0.000	0.000	0.000
96	A	95	LEU	0	-0.040	-0.010	46.064	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	96	PHE	0	0.055	0.007	48.121	0.001	0.001	0.000	0.000	0.000	0.000
98	A	97	VAL	0	0.020	0.040	52.900	0.001	0.001	0.000	0.000	0.000	0.000
99	A	98	ARG	1	0.732	0.821	44.624	0.022	0.022	0.000	0.000	0.000	0.000
100	A	99	MET	0	0.016	0.014	50.165	0.001	0.001	0.000	0.000	0.000	0.000
101	A	100	GLN	0	0.023	-0.006	48.545	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	101	ASP	-1	-0.862	-0.927	47.572	-0.032	-0.032	0.000	0.000	0.000	0.000
103	A	102	GLN	0	0.009	0.000	47.131	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	103	ASP	-1	-0.764	-0.847	44.232	-0.029	-0.029	0.000	0.000	0.000	0.000
105	A	104	TRP	0	-0.072	-0.035	42.847	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	105	ASP	-1	-0.881	-0.950	42.295	-0.048	-0.048	0.000	0.000	0.000	0.000
107	A	106	ASP	-1	-0.920	-0.963	40.994	-0.046	-0.046	0.000	0.000	0.000	0.000
108	A	107	VAL	0	-0.070	-0.035	37.444	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	108	LEU	0	0.002	0.002	37.238	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	109	ALA	0	-0.023	-0.006	37.159	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	110	VAL	0	-0.037	-0.021	34.087	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	111	ASN	0	0.015	-0.001	32.823	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	112	LEU	0	-0.044	0.005	32.525	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	113	THR	0	-0.020	-0.024	33.343	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	114	ALA	0	0.022	0.029	32.624	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	115	ALA	0	0.039	0.029	28.699	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	116	SER	0	-0.033	0.000	29.537	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	117	THR	0	-0.063	-0.054	31.799	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	118	LEU	0	0.040	0.020	26.967	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	119	THR	0	-0.005	-0.030	26.349	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	120	ARG	1	0.914	0.952	27.958	0.119	0.119	0.000	0.000	0.000	0.000
122	A	121	GLU	-1	-0.921	-0.957	30.120	-0.134	-0.134	0.000	0.000	0.000	0.000
123	A	122	LEU	0	0.022	0.016	24.451	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	123	ILE	0	0.000	0.000	24.922	-0.022	-0.022	0.000	0.000	0.000	0.000
125	A	124	HIS	0	0.045	0.036	25.995	-0.021	-0.021	0.000	0.000	0.000	0.000
126	A	125	SER	0	-0.058	-0.096	24.565	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	126	MET	0	-0.024	0.015	20.576	-0.017	-0.017	0.000	0.000	0.000	0.000
128	A	127	MET	0	0.014	0.000	22.532	-0.020	-0.020	0.000	0.000	0.000	0.000
129	A	128	ARG	1	0.871	0.945	25.003	0.238	0.238	0.000	0.000	0.000	0.000
130	A	129	ARG	1	0.923	0.956	19.564	0.365	0.365	0.000	0.000	0.000	0.000
131	A	130	ARG	1	0.836	0.937	20.376	0.297	0.297	0.000	0.000	0.000	0.000
132	A	131	TYR	0	0.050	0.020	12.964	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	132	GLY	0	0.032	0.023	18.168	0.035	0.035	0.000	0.000	0.000	0.000
134	A	133	ARG	1	0.797	0.925	13.228	0.716	0.716	0.000	0.000	0.000	0.000
135	A	134	ILE	0	0.026	0.017	18.685	0.024	0.024	0.000	0.000	0.000	0.000
136	A	135	ILE	0	-0.012	-0.013	16.670	0.004	0.004	0.000	0.000	0.000	0.000
137	A	136	ASN	0	-0.006	-0.011	21.247	0.010	0.010	0.000	0.000	0.000	0.000
138	A	137	ILE	0	0.009	0.006	20.870	0.006	0.006	0.000	0.000	0.000	0.000
139	A	138	THR	0	0.011	-0.003	24.815	0.005	0.005	0.000	0.000	0.000	0.000
140	A	139	SER	0	0.018	0.002	28.015	0.005	0.005	0.000	0.000	0.000	0.000
141	A	140	ILE	0	-0.056	-0.018	27.943	0.000	0.000	0.000	0.000	0.000	0.000
142	A	148	GLY	0	0.061	0.022	43.482	0.000	0.000	0.000	0.000	0.000	0.000
143	A	149	GLN	0	0.016	-0.013	39.505	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	150	THR	0	0.044	0.023	39.730	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	151	ASN	0	0.083	0.044	41.104	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	152	TYR	0	-0.020	-0.035	35.669	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	153	CYS	0	-0.073	-0.039	36.112	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	154	ALA	0	0.043	0.031	36.813	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	155	ALA	0	0.029	0.020	35.557	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	156	LYS	1	0.956	0.987	30.323	0.036	0.036	0.000	0.000	0.000	0.000
151	A	157	ALA	0	-0.009	-0.013	32.527	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	158	GLY	0	0.037	0.018	34.272	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	159	LEU	0	0.017	0.012	28.509	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	160	ILE	0	-0.005	-0.008	28.963	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	161	GLY	0	-0.014	-0.002	30.497	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	162	PHE	0	0.004	-0.011	29.165	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	163	SER	0	-0.012	-0.025	26.700	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	164	LYS	1	0.907	0.959	27.938	0.098	0.098	0.000	0.000	0.000	0.000
159	A	165	ALA	0	0.016	0.011	29.343	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	166	LEU	0	0.040	0.021	27.345	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	167	ALA	0	-0.034	-0.021	25.142	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	168	GLN	0	-0.041	-0.025	26.227	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	169	GLU	-1	-0.988	-0.976	28.865	-0.160	-0.160	0.000	0.000	0.000	0.000
164	A	170	ILE	0	0.004	-0.010	24.743	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	171	ALA	0	0.046	0.041	23.458	-0.027	-0.027	0.000	0.000	0.000	0.000
166	A	172	SER	0	-0.011	-0.005	22.979	-0.030	-0.030	0.000	0.000	0.000	0.000
167	A	173	ARG	1	0.855	0.919	23.604	0.234	0.234	0.000	0.000	0.000	0.000
168	A	174	ASN	0	-0.020	-0.008	18.210	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	175	ILE	0	0.010	0.020	18.844	-0.052	-0.052	0.000	0.000	0.000	0.000
170	A	176	THR	0	-0.032	-0.006	17.841	0.035	0.035	0.000	0.000	0.000	0.000
171	A	177	VAL	0	0.030	0.009	20.533	0.001	0.001	0.000	0.000	0.000	0.000
172	A	178	ASN	0	-0.018	-0.011	19.556	0.044	0.044	0.000	0.000	0.000	0.000
173	A	179	CYS	0	-0.060	-0.010	22.731	0.006	0.006	0.000	0.000	0.000	0.000
174	A	180	ILE	0	0.037	0.027	18.867	0.002	0.002	0.000	0.000	0.000	0.000
175	A	181	ALA	0	-0.015	-0.001	23.408	0.001	0.001	0.000	0.000	0.000	0.000
176	A	182	PRO	0	-0.013	-0.003	24.775	0.011	0.011	0.000	0.000	0.000	0.000
177	A	183	GLY	0	0.021	0.007	26.385	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	184	PHE	0	0.017	-0.008	28.986	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	185	ILE	0	-0.019	0.004	24.727	0.010	0.010	0.000	0.000	0.000	0.000
180	A	186	LYS	1	0.956	0.974	27.373	-0.084	-0.084	0.000	0.000	0.000	0.000
181	A	187	SER	0	-0.013	-0.007	28.090	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	188	ALA	0	0.116	0.052	30.584	0.002	0.002	0.000	0.000	0.000	0.000
183	A	189	MET	0	-0.053	-0.034	33.731	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	190	THR	0	0.041	0.005	32.276	0.000	0.000	0.000	0.000	0.000	0.000
185	A	191	ASP	-1	-0.925	-0.954	32.835	0.050	0.050	0.000	0.000	0.000	0.000
186	A	192	LYS	1	0.893	0.953	35.324	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	193	LEU	0	-0.062	-0.008	36.541	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	194	ASN	0	0.033	0.013	39.855	0.004	0.004	0.000	0.000	0.000	0.000
189	A	195	GLU	-1	-0.845	-0.942	41.789	0.041	0.041	0.000	0.000	0.000	0.000
190	A	196	LYS	1	0.985	1.003	42.515	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	197	GLN	0	-0.037	-0.018	41.161	0.001	0.001	0.000	0.000	0.000	0.000
192	A	198	LYS	1	1.005	0.999	35.495	-0.054	-0.054	0.000	0.000	0.000	0.000
193	A	199	GLU	-1	-0.908	-0.958	38.496	0.043	0.043	0.000	0.000	0.000	0.000
194	A	200	ALA	0	-0.010	-0.007	40.361	0.000	0.000	0.000	0.000	0.000	0.000
195	A	201	ILE	0	-0.022	-0.034	35.025	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	202	MET	0	-0.009	0.003	33.406	0.003	0.003	0.000	0.000	0.000	0.000
197	A	203	ALA	0	0.030	0.026	36.258	0.003	0.003	0.000	0.000	0.000	0.000
198	A	204	MET	0	-0.051	-0.004	36.374	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	205	ILE	0	-0.036	-0.014	30.828	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	206	PRO	0	-0.023	-0.006	31.749	0.006	0.006	0.000	0.000	0.000	0.000
201	A	207	MET	0	-0.018	-0.007	25.408	0.008	0.008	0.000	0.000	0.000	0.000
202	A	208	LYS	1	0.842	0.926	30.402	-0.040	-0.040	0.000	0.000	0.000	0.000
203	A	209	ARG	1	0.835	0.901	22.879	-0.124	-0.124	0.000	0.000	0.000	0.000
204	A	210	MET	0	-0.036	-0.008	29.332	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	211	GLY	0	0.030	0.019	25.214	0.013	0.013	0.000	0.000	0.000	0.000
206	A	212	ILE	0	-0.015	-0.022	21.004	-0.015	-0.015	0.000	0.000	0.000	0.000
207	A	213	GLY	0	0.038	0.008	22.215	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	214	GLU	-1	-0.854	-0.943	17.435	0.205	0.205	0.000	0.000	0.000	0.000
209	A	215	GLU	-1	-0.773	-0.862	17.317	0.140	0.140	0.000	0.000	0.000	0.000
210	A	216	ILE	0	-0.042	-0.016	18.398	-0.016	-0.016	0.000	0.000	0.000	0.000
211	A	217	ALA	0	0.036	0.023	16.156	-0.036	-0.036	0.000	0.000	0.000	0.000
212	A	218	PHE	0	0.019	-0.002	13.091	-0.049	-0.049	0.000	0.000	0.000	0.000
213	A	219	ALA	0	0.005	0.008	13.647	-0.050	-0.050	0.000	0.000	0.000	0.000
214	A	220	THR	0	-0.020	-0.017	15.723	-0.063	-0.063	0.000	0.000	0.000	0.000
215	A	221	VAL	0	0.035	0.012	9.666	-0.084	-0.084	0.000	0.000	0.000	0.000
216	A	222	TYR	0	-0.022	-0.003	11.535	-0.165	-0.165	0.000	0.000	0.000	0.000
217	A	223	LEU	0	-0.037	-0.019	12.542	-0.137	-0.137	0.000	0.000	0.000	0.000
218	A	224	ALA	0	-0.003	-0.010	12.974	-0.038	-0.038	0.000	0.000	0.000	0.000
219	A	225	SER	0	-0.022	-0.005	8.948	-0.126	-0.126	0.000	0.000	0.000	0.000
220	A	226	ASP	-1	-0.831	-0.928	8.288	-1.634	-1.634	0.000	0.000	0.000	0.000
221	A	227	GLU	-1	-0.808	-0.918	5.819	-3.475	-3.475	0.000	0.000	0.000	0.000
222	A	228	ALA	0	-0.049	0.000	10.152	0.246	0.246	0.000	0.000	0.000	0.000
223	A	229	ALA	0	0.003	-0.008	13.274	0.110	0.110	0.000	0.000	0.000	0.000
224	A	230	TYR	0	-0.043	-0.021	15.110	0.076	0.076	0.000	0.000	0.000	0.000
225	A	231	LEU	0	-0.031	0.012	17.391	0.070	0.070	0.000	0.000	0.000	0.000
226	A	232	THR	0	0.070	0.012	19.037	-0.023	-0.023	0.000	0.000	0.000	0.000
227	A	233	GLY	0	0.031	0.023	21.894	0.022	0.022	0.000	0.000	0.000	0.000
228	A	234	GLN	0	-0.036	-0.015	22.275	0.032	0.032	0.000	0.000	0.000	0.000
229	A	235	THR	0	-0.016	-0.029	24.216	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	236	LEU	0	0.006	0.009	18.525	0.012	0.012	0.000	0.000	0.000	0.000
231	A	237	HIS	0	0.005	-0.009	23.180	0.007	0.007	0.000	0.000	0.000	0.000
232	A	238	ILE	0	0.013	0.015	20.125	0.010	0.010	0.000	0.000	0.000	0.000
233	A	239	ASN	0	0.029	-0.011	24.253	0.011	0.011	0.000	0.000	0.000	0.000
234	A	240	GLY	0	0.066	0.030	26.290	0.001	0.001	0.000	0.000	0.000	0.000
235	A	241	GLY	0	-0.004	-0.001	27.798	0.005	0.005	0.000	0.000	0.000	0.000
236	A	242	MET	0	-0.034	0.006	29.899	-0.006	-0.006	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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