FMO DATABASE

FMODB ID: NN1MQ

Calculation Name: 2G7L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2G7L

Chain ID: A

ChEMBL ID:

UniProt ID: Q93JG8

Base Structure: X-ray

Registration Date: 2023-09-21

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	204
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1983839.066515
FMO2-HF: Nuclear repulsion	1907953.97768
FMO2-HF: Total energy	-75885.088835
FMO2-MP2: Total energy	-76110.224715

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:16:LYS)

Summations of interaction energy for fragment #1(A:16:LYS)

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.
-37.723	-36.914	-0.001	-0.325	-0.483	0.001

Interaction energy analysis for fragmet #1(A:16:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.968 / q_NPA : 0.962

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	18	ALA	0	0.018	0.010	3.915	-1.440	-0.631	-0.001	-0.325	-0.483	0.001
4	A	19	LEU	0	0.015	0.017	6.217	2.662	2.662	0.000	0.000	0.000	0.000
5	A	20	SER	0	0.017	-0.001	8.315	1.045	1.045	0.000	0.000	0.000	0.000
6	A	21	ARG	1	1.019	0.998	11.938	13.270	13.270	0.000	0.000	0.000	0.000
7	A	22	ARG	1	0.934	0.959	12.550	16.909	16.909	0.000	0.000	0.000	0.000
8	A	23	TRP	0	-0.014	0.009	6.226	0.191	0.191	0.000	0.000	0.000	0.000
9	A	24	ILE	0	0.041	0.030	12.072	0.422	0.422	0.000	0.000	0.000	0.000
10	A	25	VAL	0	-0.002	0.001	14.067	0.504	0.504	0.000	0.000	0.000	0.000
11	A	26	ASP	-1	-0.824	-0.909	15.845	-13.633	-13.633	0.000	0.000	0.000	0.000
12	A	27	THR	0	-0.019	-0.022	13.640	0.267	0.267	0.000	0.000	0.000	0.000
13	A	28	ALA	0	-0.031	-0.013	16.056	0.457	0.457	0.000	0.000	0.000	0.000
14	A	29	VAL	0	0.014	0.008	18.875	0.512	0.512	0.000	0.000	0.000	0.000
15	A	30	ALA	0	-0.027	-0.013	18.005	0.513	0.513	0.000	0.000	0.000	0.000
16	A	31	LEU	0	0.025	-0.001	18.058	0.340	0.340	0.000	0.000	0.000	0.000
17	A	32	MET	0	-0.032	-0.017	20.432	0.403	0.403	0.000	0.000	0.000	0.000
18	A	33	ARG	1	0.900	0.955	23.704	10.550	10.550	0.000	0.000	0.000	0.000
19	A	34	ALA	0	-0.014	0.018	21.955	0.294	0.294	0.000	0.000	0.000	0.000
20	A	35	GLU	-1	-0.868	-0.935	21.063	-12.003	-12.003	0.000	0.000	0.000	0.000
21	A	36	GLY	0	-0.009	0.012	25.045	0.179	0.179	0.000	0.000	0.000	0.000
22	A	37	LEU	0	0.021	-0.014	24.989	0.051	0.051	0.000	0.000	0.000	0.000
23	A	38	GLU	-1	-0.895	-0.943	25.710	-9.796	-9.796	0.000	0.000	0.000	0.000
24	A	39	LYS	1	0.901	0.947	23.038	10.217	10.217	0.000	0.000	0.000	0.000
25	A	40	VAL	0	0.021	0.034	20.221	-0.610	-0.610	0.000	0.000	0.000	0.000
26	A	41	THR	0	-0.024	-0.002	20.693	0.065	0.065	0.000	0.000	0.000	0.000
27	A	42	MET	0	0.077	0.024	17.334	-0.372	-0.372	0.000	0.000	0.000	0.000
28	A	43	ARG	1	0.929	0.967	16.513	12.223	12.223	0.000	0.000	0.000	0.000
29	A	44	ARG	1	0.767	0.871	16.508	13.081	13.081	0.000	0.000	0.000	0.000
30	A	45	LEU	0	0.039	0.023	14.889	-0.306	-0.306	0.000	0.000	0.000	0.000
31	A	46	ALA	0	-0.013	-0.014	12.296	-0.694	-0.694	0.000	0.000	0.000	0.000
32	A	47	GLN	0	-0.027	-0.012	11.417	-0.522	-0.522	0.000	0.000	0.000	0.000
33	A	48	GLU	-1	-0.902	-0.953	11.990	-16.401	-16.401	0.000	0.000	0.000	0.000
34	A	49	LEU	0	-0.071	-0.029	8.912	-0.404	-0.404	0.000	0.000	0.000	0.000
35	A	50	ASP	-1	-0.937	-0.948	6.479	-25.677	-25.677	0.000	0.000	0.000	0.000
36	A	51	THR	0	-0.020	-0.019	7.062	-2.457	-2.457	0.000	0.000	0.000	0.000
37	A	52	GLY	0	0.019	0.007	8.976	1.762	1.762	0.000	0.000	0.000	0.000
38	A	53	PRO	0	0.008	-0.027	12.432	-0.170	-0.170	0.000	0.000	0.000	0.000
39	A	54	ALA	0	-0.004	-0.003	14.664	0.389	0.389	0.000	0.000	0.000	0.000
40	A	55	SER	0	0.004	0.000	10.012	0.386	0.386	0.000	0.000	0.000	0.000
41	A	56	LEU	0	0.001	0.000	11.812	0.165	0.165	0.000	0.000	0.000	0.000
42	A	57	TYR	0	-0.031	-0.012	14.108	0.752	0.752	0.000	0.000	0.000	0.000
43	A	58	VAL	0	-0.006	0.020	14.179	0.728	0.728	0.000	0.000	0.000	0.000
44	A	59	TYR	0	-0.047	-0.019	11.064	0.779	0.779	0.000	0.000	0.000	0.000
45	A	60	VAL	0	0.005	0.001	16.897	0.778	0.778	0.000	0.000	0.000	0.000
46	A	61	ALA	0	0.065	0.030	19.254	-0.279	-0.279	0.000	0.000	0.000	0.000
47	A	62	ASN	0	-0.006	-0.011	21.636	0.218	0.218	0.000	0.000	0.000	0.000
48	A	63	THR	0	0.049	0.009	22.851	-0.286	-0.286	0.000	0.000	0.000	0.000
49	A	64	ALA	0	0.051	0.042	24.248	-0.037	-0.037	0.000	0.000	0.000	0.000
50	A	65	GLU	-1	-0.864	-0.935	23.150	-10.806	-10.806	0.000	0.000	0.000	0.000
51	A	66	LEU	0	-0.045	-0.027	18.889	-0.213	-0.213	0.000	0.000	0.000	0.000
52	A	67	HIS	0	-0.003	-0.010	22.216	0.248	0.248	0.000	0.000	0.000	0.000
53	A	68	ALA	0	0.083	0.054	25.379	0.131	0.131	0.000	0.000	0.000	0.000
54	A	69	ALA	0	-0.054	-0.029	21.341	0.123	0.123	0.000	0.000	0.000	0.000
55	A	70	VAL	0	0.001	-0.006	21.889	-0.026	-0.026	0.000	0.000	0.000	0.000
56	A	71	LEU	0	-0.005	-0.003	23.953	0.188	0.188	0.000	0.000	0.000	0.000
57	A	72	ASP	-1	-0.823	-0.936	25.182	-10.121	-10.121	0.000	0.000	0.000	0.000
58	A	73	ALA	0	-0.015	-0.001	23.079	0.154	0.154	0.000	0.000	0.000	0.000
59	A	74	LEU	0	-0.051	-0.036	25.142	0.115	0.115	0.000	0.000	0.000	0.000
60	A	75	LEU	0	0.025	0.013	28.189	0.309	0.309	0.000	0.000	0.000	0.000
61	A	76	GLY	0	-0.049	-0.013	28.771	0.164	0.164	0.000	0.000	0.000	0.000
62	A	77	GLU	-1	-1.030	-1.012	29.725	-8.588	-8.588	0.000	0.000	0.000	0.000
63	A	78	VAL	0	-0.021	-0.006	32.134	0.196	0.196	0.000	0.000	0.000	0.000
64	A	79	ASP	-1	-0.849	-0.920	35.022	-7.588	-7.588	0.000	0.000	0.000	0.000
65	A	80	LEU	0	-0.107	-0.050	34.715	0.172	0.172	0.000	0.000	0.000	0.000
66	A	81	THR	0	-0.040	-0.019	38.164	0.044	0.044	0.000	0.000	0.000	0.000
67	A	82	GLY	0	-0.004	-0.019	40.685	0.175	0.175	0.000	0.000	0.000	0.000
68	A	83	ALA	0	0.022	0.018	42.340	-0.114	-0.114	0.000	0.000	0.000	0.000
69	A	84	GLY	0	-0.030	-0.032	44.744	0.021	0.021	0.000	0.000	0.000	0.000
70	A	85	ALA	0	-0.018	0.017	47.733	0.087	0.087	0.000	0.000	0.000	0.000
71	A	86	GLU	-1	-0.933	-0.972	49.223	-5.638	-5.638	0.000	0.000	0.000	0.000
72	A	87	GLU	-1	-0.989	-1.014	49.636	-6.155	-6.155	0.000	0.000	0.000	0.000
73	A	88	ASP	-1	-0.851	-0.920	51.040	-5.631	-5.631	0.000	0.000	0.000	0.000
74	A	89	TRP	0	0.018	0.023	48.901	-0.072	-0.072	0.000	0.000	0.000	0.000
75	A	90	ARG	1	0.808	0.901	48.372	5.480	5.480	0.000	0.000	0.000	0.000
76	A	91	GLU	-1	-0.915	-0.974	49.343	-5.873	-5.873	0.000	0.000	0.000	0.000
77	A	92	GLN	0	0.042	0.016	45.727	-0.025	-0.025	0.000	0.000	0.000	0.000
78	A	93	LEU	0	0.017	-0.006	43.814	-0.145	-0.145	0.000	0.000	0.000	0.000
79	A	94	ARG	1	0.803	0.912	44.477	5.767	5.767	0.000	0.000	0.000	0.000
80	A	95	ALA	0	-0.009	0.004	44.328	-0.083	-0.083	0.000	0.000	0.000	0.000
81	A	96	VAL	0	0.047	0.022	39.364	-0.114	-0.114	0.000	0.000	0.000	0.000
82	A	97	LEU	0	-0.017	0.002	39.980	-0.147	-0.147	0.000	0.000	0.000	0.000
83	A	98	THR	0	-0.015	-0.010	41.097	-0.038	-0.038	0.000	0.000	0.000	0.000
84	A	99	SER	0	0.019	0.013	38.154	-0.066	-0.066	0.000	0.000	0.000	0.000
85	A	100	TYR	0	-0.001	-0.011	34.025	-0.251	-0.251	0.000	0.000	0.000	0.000
86	A	101	THR	0	-0.013	-0.030	36.624	-0.131	-0.131	0.000	0.000	0.000	0.000
87	A	102	LEU	0	-0.040	-0.024	38.550	-0.029	-0.029	0.000	0.000	0.000	0.000
88	A	103	VAL	0	0.033	0.031	31.840	-0.072	-0.072	0.000	0.000	0.000	0.000
89	A	104	LEU	0	-0.027	-0.023	33.511	-0.139	-0.139	0.000	0.000	0.000	0.000
90	A	105	PHE	0	-0.030	-0.033	35.484	0.024	0.024	0.000	0.000	0.000	0.000
91	A	106	ALA	0	-0.018	0.015	34.167	0.046	0.046	0.000	0.000	0.000	0.000
92	A	107	HIS	0	-0.025	-0.014	29.793	-0.172	-0.172	0.000	0.000	0.000	0.000
93	A	108	PRO	0	0.070	0.049	32.922	-0.185	-0.185	0.000	0.000	0.000	0.000
94	A	109	GLN	0	-0.048	-0.033	30.143	0.204	0.204	0.000	0.000	0.000	0.000
95	A	110	LEU	0	0.010	-0.005	27.176	-0.161	-0.161	0.000	0.000	0.000	0.000
96	A	111	ALA	0	0.063	0.037	30.978	-0.053	-0.053	0.000	0.000	0.000	0.000
97	A	112	ARG	1	0.816	0.906	33.885	7.842	7.842	0.000	0.000	0.000	0.000
98	A	113	SER	0	-0.045	-0.039	29.088	0.104	0.104	0.000	0.000	0.000	0.000
99	A	114	ALA	0	0.021	0.024	31.411	-0.106	-0.106	0.000	0.000	0.000	0.000
100	A	115	LEU	0	-0.075	-0.035	32.350	0.092	0.092	0.000	0.000	0.000	0.000
101	A	116	VAL	0	-0.075	-0.020	31.199	0.060	0.060	0.000	0.000	0.000	0.000
102	A	117	ALA	0	-0.021	-0.023	28.616	-0.053	-0.053	0.000	0.000	0.000	0.000
103	A	118	ARG	1	0.948	0.987	30.136	8.225	8.225	0.000	0.000	0.000	0.000
104	A	119	PRO	0	-0.014	-0.013	27.785	-0.258	-0.258	0.000	0.000	0.000	0.000
105	A	120	SER	0	-0.032	-0.013	26.075	0.131	0.131	0.000	0.000	0.000	0.000
106	A	121	GLY	0	-0.011	0.003	25.419	-0.245	-0.245	0.000	0.000	0.000	0.000
107	A	122	GLU	-1	-0.869	-0.962	25.602	-9.482	-9.482	0.000	0.000	0.000	0.000
108	A	123	ASN	0	-0.010	-0.006	26.515	0.480	0.480	0.000	0.000	0.000	0.000
109	A	124	TYR	0	0.010	0.015	29.171	0.416	0.416	0.000	0.000	0.000	0.000
110	A	125	LEU	0	0.026	0.000	29.222	0.328	0.328	0.000	0.000	0.000	0.000
111	A	126	ARG	1	0.936	0.987	30.624	9.221	9.221	0.000	0.000	0.000	0.000
112	A	127	LEU	0	-0.017	0.000	33.385	0.277	0.277	0.000	0.000	0.000	0.000
113	A	128	VAL	0	-0.014	-0.027	34.301	0.245	0.245	0.000	0.000	0.000	0.000
114	A	129	GLU	-1	-0.918	-0.948	36.023	-7.464	-7.464	0.000	0.000	0.000	0.000
115	A	130	ARG	1	0.953	0.990	37.726	7.229	7.229	0.000	0.000	0.000	0.000
116	A	131	VAL	0	-0.047	-0.033	39.424	0.237	0.237	0.000	0.000	0.000	0.000
117	A	132	LEU	0	-0.005	-0.015	39.222	0.228	0.228	0.000	0.000	0.000	0.000
118	A	133	GLU	-1	-0.891	-0.930	41.683	-6.773	-6.773	0.000	0.000	0.000	0.000
119	A	134	LEU	0	-0.007	-0.010	43.643	0.186	0.186	0.000	0.000	0.000	0.000
120	A	135	LEU	0	-0.018	-0.006	45.266	0.174	0.174	0.000	0.000	0.000	0.000
121	A	136	ALA	0	-0.008	-0.011	46.506	0.157	0.157	0.000	0.000	0.000	0.000
122	A	137	ARG	1	0.896	0.949	45.389	6.486	6.486	0.000	0.000	0.000	0.000
123	A	138	SER	0	-0.074	-0.020	50.667	0.163	0.163	0.000	0.000	0.000	0.000
124	A	139	GLY	0	0.006	0.003	52.326	0.126	0.126	0.000	0.000	0.000	0.000
125	A	140	ALA	0	-0.074	-0.032	51.702	0.048	0.048	0.000	0.000	0.000	0.000
126	A	141	PRO	0	0.053	0.017	51.919	-0.086	-0.086	0.000	0.000	0.000	0.000
127	A	142	GLY	0	0.068	0.026	48.638	-0.070	-0.070	0.000	0.000	0.000	0.000
128	A	143	ALA	0	-0.008	-0.005	47.300	-0.126	-0.126	0.000	0.000	0.000	0.000
129	A	144	GLN	0	0.002	-0.009	47.581	-0.070	-0.070	0.000	0.000	0.000	0.000
130	A	145	VAL	0	0.000	0.003	45.340	-0.066	-0.066	0.000	0.000	0.000	0.000
131	A	146	ALA	0	0.032	0.025	43.471	-0.125	-0.125	0.000	0.000	0.000	0.000
132	A	147	TRP	0	-0.018	-0.029	42.980	-0.079	-0.079	0.000	0.000	0.000	0.000
133	A	148	GLY	0	0.047	0.010	44.663	-0.046	-0.046	0.000	0.000	0.000	0.000
134	A	149	VAL	0	0.026	0.015	40.966	0.006	0.006	0.000	0.000	0.000	0.000
135	A	150	ASP	-1	-0.878	-0.941	39.439	-7.635	-7.635	0.000	0.000	0.000	0.000
136	A	151	LYS	1	0.824	0.929	41.072	6.727	6.727	0.000	0.000	0.000	0.000
137	A	152	LEU	0	0.022	0.001	43.342	0.024	0.024	0.000	0.000	0.000	0.000
138	A	153	LEU	0	0.021	0.021	36.754	-0.033	-0.033	0.000	0.000	0.000	0.000
139	A	154	GLN	0	-0.041	-0.013	39.401	0.055	0.055	0.000	0.000	0.000	0.000
140	A	155	ASP	-1	-0.829	-0.909	40.403	-6.486	-6.486	0.000	0.000	0.000	0.000
141	A	156	ALA	0	0.033	0.026	40.285	0.027	0.027	0.000	0.000	0.000	0.000
142	A	157	THR	0	-0.048	-0.051	35.928	-0.124	-0.124	0.000	0.000	0.000	0.000
143	A	158	ALA	0	-0.019	-0.014	38.586	-0.083	-0.083	0.000	0.000	0.000	0.000
144	A	159	THR	0	0.039	0.019	41.028	0.058	0.058	0.000	0.000	0.000	0.000
145	A	160	ALA	0	0.001	-0.005	38.074	0.051	0.051	0.000	0.000	0.000	0.000
146	A	161	ALA	0	-0.032	-0.011	37.729	-0.089	-0.089	0.000	0.000	0.000	0.000
147	A	162	GLU	-1	-0.976	-0.982	38.732	-6.575	-6.575	0.000	0.000	0.000	0.000
148	A	163	GLN	0	-0.077	-0.026	39.558	0.197	0.197	0.000	0.000	0.000	0.000
149	A	164	ALA	0	-0.035	-0.028	39.361	-0.152	-0.152	0.000	0.000	0.000	0.000
150	A	165	THR	0	0.015	0.011	34.073	-0.062	-0.062	0.000	0.000	0.000	0.000
151	A	177	SER	0	0.038	0.005	49.279	0.033	0.033	0.000	0.000	0.000	0.000
152	A	178	ALA	0	0.034	0.001	50.529	0.104	0.104	0.000	0.000	0.000	0.000
153	A	179	THR	0	0.046	0.024	50.821	0.087	0.087	0.000	0.000	0.000	0.000
154	A	180	VAL	0	0.029	0.017	52.600	0.097	0.097	0.000	0.000	0.000	0.000
155	A	181	ARG	1	0.923	0.953	51.588	5.748	5.748	0.000	0.000	0.000	0.000
156	A	182	ALA	0	0.072	0.040	56.299	0.080	0.080	0.000	0.000	0.000	0.000
157	A	183	LEU	0	-0.029	-0.015	55.633	0.068	0.068	0.000	0.000	0.000	0.000
158	A	184	ARG	1	0.859	0.911	57.479	5.218	5.218	0.000	0.000	0.000	0.000
159	A	185	ASP	-1	-0.902	-0.929	60.784	-4.924	-4.924	0.000	0.000	0.000	0.000
160	A	186	ALA	0	-0.049	-0.012	61.837	0.049	0.049	0.000	0.000	0.000	0.000
161	A	187	ASP	-1	-0.911	-0.942	63.546	-4.525	-4.525	0.000	0.000	0.000	0.000
162	A	188	GLU	-1	-0.968	-1.012	67.336	-4.321	-4.321	0.000	0.000	0.000	0.000
163	A	189	ALA	0	-0.013	0.004	69.228	0.015	0.015	0.000	0.000	0.000	0.000
164	A	190	THR	0	-0.006	-0.005	66.864	0.040	0.040	0.000	0.000	0.000	0.000
165	A	191	HIS	0	-0.034	-0.026	62.416	-0.032	-0.032	0.000	0.000	0.000	0.000
166	A	192	PRO	0	0.100	0.070	66.011	-0.039	-0.039	0.000	0.000	0.000	0.000
167	A	193	ALA	0	-0.024	-0.017	64.448	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	194	ILE	0	0.028	0.005	60.278	-0.036	-0.036	0.000	0.000	0.000	0.000
169	A	195	ALA	0	0.029	0.025	63.258	-0.028	-0.028	0.000	0.000	0.000	0.000
170	A	196	SER	0	-0.025	-0.020	65.971	0.007	0.007	0.000	0.000	0.000	0.000
171	A	197	HIS	0	-0.059	-0.034	61.914	0.008	0.008	0.000	0.000	0.000	0.000
172	A	198	MET	0	-0.026	0.026	60.312	-0.142	-0.142	0.000	0.000	0.000	0.000
173	A	199	PRO	0	0.019	-0.002	61.506	0.063	0.063	0.000	0.000	0.000	0.000
174	A	200	LEU	0	0.029	-0.013	59.592	-0.097	-0.097	0.000	0.000	0.000	0.000
175	A	201	LEU	0	-0.008	0.009	56.905	-0.098	-0.098	0.000	0.000	0.000	0.000
176	A	202	VAL	0	-0.036	-0.031	55.312	-0.113	-0.113	0.000	0.000	0.000	0.000
177	A	203	ALA	0	-0.040	0.006	55.314	-0.056	-0.056	0.000	0.000	0.000	0.000
178	A	204	GLY	0	0.040	0.020	54.514	-0.047	-0.047	0.000	0.000	0.000	0.000
179	A	205	SER	0	-0.026	-0.005	50.257	-0.107	-0.107	0.000	0.000	0.000	0.000
180	A	206	ALA	0	0.089	0.025	45.981	0.029	0.029	0.000	0.000	0.000	0.000
181	A	207	HIS	0	0.028	0.013	47.703	-0.093	-0.093	0.000	0.000	0.000	0.000
182	A	208	ASP	-1	-0.859	-0.936	48.576	-5.538	-5.538	0.000	0.000	0.000	0.000
183	A	209	ARG	1	0.811	0.897	49.522	5.659	5.659	0.000	0.000	0.000	0.000
184	A	210	LEU	0	0.071	0.053	43.952	0.015	0.015	0.000	0.000	0.000	0.000
185	A	211	ARG	1	0.919	0.958	48.228	5.666	5.666	0.000	0.000	0.000	0.000
186	A	212	TRP	0	0.015	0.008	50.719	0.010	0.010	0.000	0.000	0.000	0.000
187	A	213	SER	0	0.040	-0.001	47.731	0.061	0.061	0.000	0.000	0.000	0.000
188	A	214	PHE	0	0.061	0.044	46.700	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	215	ASP	-1	-0.813	-0.879	49.241	-5.587	-5.587	0.000	0.000	0.000	0.000
190	A	216	VAL	0	-0.043	-0.007	52.307	0.055	0.055	0.000	0.000	0.000	0.000
191	A	217	LEU	0	0.013	0.008	46.725	0.047	0.047	0.000	0.000	0.000	0.000
192	A	218	VAL	0	0.030	0.016	49.085	0.024	0.024	0.000	0.000	0.000	0.000
193	A	219	ASN	0	-0.045	-0.026	51.317	0.051	0.051	0.000	0.000	0.000	0.000
194	A	220	GLY	0	-0.003	-0.004	53.835	0.070	0.070	0.000	0.000	0.000	0.000
195	A	221	ILE	0	0.006	0.019	47.558	0.021	0.021	0.000	0.000	0.000	0.000
196	A	222	THR	0	-0.055	-0.040	51.605	0.063	0.063	0.000	0.000	0.000	0.000
197	A	223	ARG	1	0.892	0.949	53.845	5.262	5.262	0.000	0.000	0.000	0.000
198	A	224	THR	0	-0.045	-0.016	53.836	0.130	0.130	0.000	0.000	0.000	0.000
199	A	225	PRO	0	0.010	0.006	53.728	-0.107	-0.107	0.000	0.000	0.000	0.000
200	A	226	VAL	0	-0.039	-0.011	49.161	0.001	0.001	0.000	0.000	0.000	0.000
201	A	227	PRO	0	-0.024	-0.004	52.430	0.040	0.040	0.000	0.000	0.000	0.000
202	A	228	GLY	0	0.030	0.015	52.165	-0.109	-0.109	0.000	0.000	0.000	0.000
203	A	229	PRO	0	-0.016	-0.036	50.615	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	230	ALA	0	0.004	0.029	51.055	0.125	0.125	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:LYS)