FMO DATABASE

FMODB ID: MVY6Z

Calculation Name: 4F15-J-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4F15

Chain ID: J

ChEMBL ID:

UniProt ID: C5MQE6

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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	253
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3130769.904904
FMO2-HF: Nuclear repulsion	3030057.768294
FMO2-HF: Total energy	-100712.13661
FMO2-MP2: Total energy	-101007.662595

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(J:43:LYS)

Summations of interaction energy for fragment #1(J:43: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.
-5.901	-2.96	-0.045	-1.478	-1.417	-0.005

Interaction energy analysis for fragmet #1(J:43:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.994 / q_NPA : 0.969

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	J	45	ARG	1	1.001	1.007	3.795	30.558	33.499	-0.045	-1.478	-1.417	-0.005
4	J	46	GLY	0	0.028	0.009	6.693	-2.533	-2.533	0.000	0.000	0.000	0.000
5	J	47	VAL	0	-0.075	-0.032	8.242	1.268	1.268	0.000	0.000	0.000	0.000
6	J	48	ALA	0	0.037	0.021	10.727	1.258	1.258	0.000	0.000	0.000	0.000
7	J	49	PRO	0	-0.035	-0.012	13.918	0.384	0.384	0.000	0.000	0.000	0.000
8	J	50	LEU	0	0.030	0.029	17.654	-0.214	-0.214	0.000	0.000	0.000	0.000
9	J	51	HIS	0	0.064	0.033	13.002	0.304	0.304	0.000	0.000	0.000	0.000
10	J	52	LEU	0	-0.031	-0.009	18.202	0.818	0.818	0.000	0.000	0.000	0.000
11	J	53	GLY	0	0.016	0.000	19.553	-0.490	-0.490	0.000	0.000	0.000	0.000
12	J	54	LYS	1	0.788	0.911	20.416	12.582	12.582	0.000	0.000	0.000	0.000
13	J	55	CYS	0	-0.049	-0.018	23.793	-0.114	-0.114	0.000	0.000	0.000	0.000
14	J	56	ASN	0	0.100	0.062	23.008	-0.170	-0.170	0.000	0.000	0.000	0.000
15	J	57	ILE	0	0.023	0.007	21.548	0.641	0.641	0.000	0.000	0.000	0.000
16	J	58	ALA	0	-0.026	0.006	25.134	0.522	0.522	0.000	0.000	0.000	0.000
17	J	59	GLY	0	0.046	0.007	27.901	0.483	0.483	0.000	0.000	0.000	0.000
18	J	60	TRP	0	0.012	0.003	26.115	0.366	0.366	0.000	0.000	0.000	0.000
19	J	61	ILE	0	-0.034	-0.017	28.163	0.297	0.297	0.000	0.000	0.000	0.000
20	J	62	LEU	0	0.010	0.011	29.912	0.435	0.435	0.000	0.000	0.000	0.000
21	J	63	GLY	0	-0.051	-0.032	31.735	0.409	0.409	0.000	0.000	0.000	0.000
22	J	64	ASN	0	-0.033	-0.050	29.924	0.514	0.514	0.000	0.000	0.000	0.000
23	J	65	PRO	0	0.028	0.001	31.367	-0.242	-0.242	0.000	0.000	0.000	0.000
24	J	66	GLU	-1	-0.910	-0.916	28.854	-10.561	-10.561	0.000	0.000	0.000	0.000
25	J	68	GLU	-1	-0.880	-0.956	28.842	-9.398	-9.398	0.000	0.000	0.000	0.000
26	J	69	SER	0	-0.052	-0.047	24.605	-0.263	-0.263	0.000	0.000	0.000	0.000
27	J	70	LEU	0	-0.006	0.013	20.200	0.253	0.253	0.000	0.000	0.000	0.000
28	J	71	SER	0	0.003	0.032	24.297	-0.132	-0.132	0.000	0.000	0.000	0.000
29	J	72	THR	0	0.025	-0.010	26.015	-0.047	-0.047	0.000	0.000	0.000	0.000
30	J	73	ALA	0	0.009	0.013	29.404	0.208	0.208	0.000	0.000	0.000	0.000
31	J	74	SER	0	-0.061	-0.040	24.774	-0.072	-0.072	0.000	0.000	0.000	0.000
32	J	75	SER	0	-0.004	-0.010	25.414	0.265	0.265	0.000	0.000	0.000	0.000
33	J	76	TRP	0	-0.089	-0.072	20.474	-0.180	-0.180	0.000	0.000	0.000	0.000
34	J	77	SER	0	0.025	0.014	15.904	0.023	0.023	0.000	0.000	0.000	0.000
35	J	78	TYR	0	0.029	0.015	11.431	-0.394	-0.394	0.000	0.000	0.000	0.000
36	J	79	ILE	0	-0.009	0.013	17.940	-0.166	-0.166	0.000	0.000	0.000	0.000
37	J	80	VAL	0	-0.026	-0.008	13.508	-1.181	-1.181	0.000	0.000	0.000	0.000
38	J	81	GLU	-1	-0.794	-0.897	16.492	-13.756	-13.756	0.000	0.000	0.000	0.000
39	J	82	THR	0	-0.012	0.011	17.916	-0.801	-0.801	0.000	0.000	0.000	0.000
40	J	83	SER	0	0.024	-0.008	19.767	0.530	0.530	0.000	0.000	0.000	0.000
41	J	84	SER	0	0.059	0.012	21.914	-0.078	-0.078	0.000	0.000	0.000	0.000
42	J	85	SER	0	-0.017	0.010	24.390	0.298	0.298	0.000	0.000	0.000	0.000
43	J	86	ASP	-1	-0.889	-0.931	25.229	-12.065	-12.065	0.000	0.000	0.000	0.000
44	J	87	ASN	0	-0.039	-0.035	26.710	0.208	0.208	0.000	0.000	0.000	0.000
45	J	88	GLY	0	-0.055	-0.037	27.965	0.327	0.327	0.000	0.000	0.000	0.000
46	J	89	THR	0	-0.004	0.003	29.113	-0.051	-0.051	0.000	0.000	0.000	0.000
47	J	90	CYS	0	-0.046	-0.008	32.399	-0.070	-0.070	0.000	0.000	0.000	0.000
48	J	91	TYR	0	-0.022	-0.061	34.599	0.142	0.142	0.000	0.000	0.000	0.000
49	J	92	PRO	0	0.007	0.015	36.741	-0.159	-0.159	0.000	0.000	0.000	0.000
50	J	93	GLY	0	0.007	-0.009	36.622	0.301	0.301	0.000	0.000	0.000	0.000
51	J	94	ASP	-1	-0.914	-0.933	33.960	-9.303	-9.303	0.000	0.000	0.000	0.000
52	J	95	PHE	0	-0.017	-0.034	30.351	0.114	0.114	0.000	0.000	0.000	0.000
53	J	96	ILE	0	-0.052	-0.014	31.788	-0.082	-0.082	0.000	0.000	0.000	0.000
54	J	97	ASP	-1	-0.851	-0.937	30.321	-9.457	-9.457	0.000	0.000	0.000	0.000
55	J	98	TYR	0	-0.004	-0.006	23.990	-0.093	-0.093	0.000	0.000	0.000	0.000
56	J	99	GLU	-1	-0.896	-0.951	22.640	-13.711	-13.711	0.000	0.000	0.000	0.000
57	J	100	GLU	-1	-0.919	-0.965	24.331	-10.469	-10.469	0.000	0.000	0.000	0.000
58	J	101	LEU	0	-0.055	-0.013	26.406	-0.087	-0.087	0.000	0.000	0.000	0.000
59	J	102	ARG	1	0.899	0.932	18.043	15.575	15.575	0.000	0.000	0.000	0.000
60	J	103	GLU	-1	-0.943	-0.967	20.257	-13.669	-13.669	0.000	0.000	0.000	0.000
61	J	104	GLN	0	0.027	0.003	21.923	-0.318	-0.318	0.000	0.000	0.000	0.000
62	J	105	LEU	0	-0.034	-0.016	24.127	0.174	0.174	0.000	0.000	0.000	0.000
63	J	106	SER	0	-0.028	-0.010	18.850	-0.808	-0.808	0.000	0.000	0.000	0.000
64	J	107	SER	0	0.009	-0.002	20.729	-0.101	-0.101	0.000	0.000	0.000	0.000
65	J	108	VAL	0	-0.050	-0.004	22.132	0.234	0.234	0.000	0.000	0.000	0.000
66	J	109	SER	0	0.038	0.023	24.111	-0.400	-0.400	0.000	0.000	0.000	0.000
67	J	110	SER	0	-0.032	-0.033	26.591	0.033	0.033	0.000	0.000	0.000	0.000
68	J	111	PHE	0	0.010	-0.010	28.249	0.078	0.078	0.000	0.000	0.000	0.000
69	J	112	GLU	-1	-0.865	-0.921	30.354	-8.586	-8.586	0.000	0.000	0.000	0.000
70	J	113	ARG	1	0.901	0.972	33.315	9.179	9.179	0.000	0.000	0.000	0.000
71	J	114	PHE	0	0.017	0.011	35.201	0.135	0.135	0.000	0.000	0.000	0.000
72	J	115	GLU	-1	-0.934	-0.989	38.978	-7.406	-7.406	0.000	0.000	0.000	0.000
73	J	116	ILE	0	-0.040	-0.006	40.772	0.157	0.157	0.000	0.000	0.000	0.000
74	J	117	PHE	0	-0.040	-0.029	43.172	0.221	0.221	0.000	0.000	0.000	0.000
75	J	118	PRO	0	0.069	0.051	45.149	-0.072	-0.072	0.000	0.000	0.000	0.000
76	J	119	LYS	1	0.872	0.932	45.891	6.800	6.800	0.000	0.000	0.000	0.000
77	J	120	THR	0	0.015	0.017	47.823	0.157	0.157	0.000	0.000	0.000	0.000
78	J	121	SER	0	0.040	0.003	50.925	0.054	0.054	0.000	0.000	0.000	0.000
79	J	122	SER	0	0.002	-0.003	48.801	-0.029	-0.029	0.000	0.000	0.000	0.000
80	J	123	TRP	0	0.020	-0.014	46.593	0.131	0.131	0.000	0.000	0.000	0.000
81	J	124	PRO	0	0.039	0.022	52.871	0.004	0.004	0.000	0.000	0.000	0.000
82	J	125	ASN	0	-0.025	-0.023	56.271	-0.001	-0.001	0.000	0.000	0.000	0.000
83	J	126	HIS	0	0.017	0.013	52.935	0.052	0.052	0.000	0.000	0.000	0.000
84	J	127	ASP	-1	-0.908	-0.967	53.341	-6.004	-6.004	0.000	0.000	0.000	0.000
85	J	128	SER	0	-0.005	0.006	50.387	-0.142	-0.142	0.000	0.000	0.000	0.000
86	J	129	ASN	0	-0.007	-0.012	47.952	-0.156	-0.156	0.000	0.000	0.000	0.000
87	J	130	LYS	1	0.986	0.990	49.365	6.177	6.177	0.000	0.000	0.000	0.000
88	J	131	GLY	0	-0.027	-0.001	46.183	-0.024	-0.024	0.000	0.000	0.000	0.000
89	J	132	VAL	0	-0.028	0.007	43.521	-0.167	-0.167	0.000	0.000	0.000	0.000
90	J	133	THR	0	0.023	0.008	40.795	0.137	0.137	0.000	0.000	0.000	0.000
91	J	134	ALA	0	0.005	-0.021	42.036	-0.070	-0.070	0.000	0.000	0.000	0.000
92	J	135	ALA	0	-0.001	0.010	38.175	-0.118	-0.118	0.000	0.000	0.000	0.000
93	J	137	PRO	0	0.003	0.011	36.531	0.189	0.189	0.000	0.000	0.000	0.000
94	J	138	HIS	0	0.064	0.028	35.323	-0.345	-0.345	0.000	0.000	0.000	0.000
95	J	139	ALA	0	-0.003	0.008	37.265	0.192	0.192	0.000	0.000	0.000	0.000
96	J	140	GLY	0	-0.001	0.001	38.732	0.169	0.169	0.000	0.000	0.000	0.000
97	J	141	ALA	0	-0.028	-0.023	41.749	-0.058	-0.058	0.000	0.000	0.000	0.000
98	J	142	LYS	1	0.944	0.973	41.772	6.807	6.807	0.000	0.000	0.000	0.000
99	J	143	SER	0	0.037	0.032	39.112	0.239	0.239	0.000	0.000	0.000	0.000
100	J	144	PHE	0	0.045	-0.003	39.616	0.063	0.063	0.000	0.000	0.000	0.000
101	J	145	TYR	0	0.007	-0.006	33.871	-0.241	-0.241	0.000	0.000	0.000	0.000
102	J	146	LYS	1	0.881	0.955	35.217	9.250	9.250	0.000	0.000	0.000	0.000
103	J	147	ASN	0	-0.010	-0.023	33.279	0.385	0.385	0.000	0.000	0.000	0.000
104	J	148	LEU	0	0.018	0.035	37.544	0.136	0.136	0.000	0.000	0.000	0.000
105	J	149	ILE	0	-0.046	-0.040	40.218	0.052	0.052	0.000	0.000	0.000	0.000
106	J	150	TRP	0	-0.002	0.000	43.004	0.017	0.017	0.000	0.000	0.000	0.000
107	J	151	LEU	0	-0.012	0.008	45.443	0.131	0.131	0.000	0.000	0.000	0.000
108	J	152	VAL	0	-0.011	-0.006	48.873	-0.006	-0.006	0.000	0.000	0.000	0.000
109	J	153	LYS	1	0.824	0.922	51.828	5.660	5.660	0.000	0.000	0.000	0.000
110	J	154	LYS	1	0.884	0.954	55.576	5.552	5.552	0.000	0.000	0.000	0.000
111	J	155	GLY	0	-0.028	-0.008	57.492	0.088	0.088	0.000	0.000	0.000	0.000
112	J	156	ASN	0	-0.036	-0.032	59.786	-0.003	-0.003	0.000	0.000	0.000	0.000
113	J	157	SER	0	0.052	0.026	59.910	0.046	0.046	0.000	0.000	0.000	0.000
114	J	158	TYR	0	0.002	0.015	50.027	-0.071	-0.071	0.000	0.000	0.000	0.000
115	J	159	PRO	0	-0.025	0.001	56.965	-0.019	-0.019	0.000	0.000	0.000	0.000
116	J	160	LYS	1	0.914	0.942	55.496	5.594	5.594	0.000	0.000	0.000	0.000
117	J	161	LEU	0	-0.053	-0.007	49.372	0.060	0.060	0.000	0.000	0.000	0.000
118	J	162	SER	0	0.016	-0.006	51.806	-0.127	-0.127	0.000	0.000	0.000	0.000
119	J	163	LYS	1	0.862	0.942	48.677	6.379	6.379	0.000	0.000	0.000	0.000
120	J	164	SER	0	-0.013	-0.007	47.896	-0.129	-0.129	0.000	0.000	0.000	0.000
121	J	165	TYR	0	0.030	0.012	41.537	-0.033	-0.033	0.000	0.000	0.000	0.000
122	J	166	ILE	0	0.001	-0.008	45.176	-0.066	-0.066	0.000	0.000	0.000	0.000
123	J	167	ASN	0	-0.013	-0.002	39.155	0.000	0.000	0.000	0.000	0.000	0.000
124	J	168	ASP	-1	-0.898	-0.947	43.570	-6.921	-6.921	0.000	0.000	0.000	0.000
125	J	169	LYS	1	0.804	0.911	38.372	8.197	8.197	0.000	0.000	0.000	0.000
126	J	170	GLY	0	0.048	0.021	38.919	0.074	0.074	0.000	0.000	0.000	0.000
127	J	171	LYS	1	0.794	0.884	32.912	9.144	9.144	0.000	0.000	0.000	0.000
128	J	172	GLU	-1	-0.782	-0.891	31.339	-9.628	-9.628	0.000	0.000	0.000	0.000
129	J	173	VAL	0	-0.038	-0.017	34.489	-0.196	-0.196	0.000	0.000	0.000	0.000
130	J	174	LEU	0	0.009	0.017	30.440	0.144	0.144	0.000	0.000	0.000	0.000
131	J	175	VAL	0	-0.039	-0.031	34.554	0.166	0.166	0.000	0.000	0.000	0.000
132	J	176	LEU	0	0.066	0.013	31.989	-0.100	-0.100	0.000	0.000	0.000	0.000
133	J	177	TRP	0	-0.040	-0.019	36.628	0.191	0.191	0.000	0.000	0.000	0.000
134	J	178	GLY	0	0.100	0.054	38.615	-0.206	-0.206	0.000	0.000	0.000	0.000
135	J	179	ILE	0	-0.066	-0.044	40.494	0.212	0.212	0.000	0.000	0.000	0.000
136	J	180	HIS	0	-0.002	0.011	42.883	-0.192	-0.192	0.000	0.000	0.000	0.000
137	J	181	HIS	0	0.015	0.029	42.400	0.338	0.338	0.000	0.000	0.000	0.000
138	J	182	PRO	0	-0.052	-0.019	46.115	-0.075	-0.075	0.000	0.000	0.000	0.000
139	J	183	SER	0	0.076	0.043	48.038	-0.071	-0.071	0.000	0.000	0.000	0.000
140	J	184	THR	0	0.020	-0.019	49.308	0.106	0.106	0.000	0.000	0.000	0.000
141	J	185	SER	0	0.040	-0.008	53.036	-0.021	-0.021	0.000	0.000	0.000	0.000
142	J	186	ALA	0	0.046	0.030	54.750	0.051	0.051	0.000	0.000	0.000	0.000
143	J	187	ASP	-1	-0.808	-0.874	51.466	-6.239	-6.239	0.000	0.000	0.000	0.000
144	J	188	GLN	0	0.068	0.011	51.600	-0.146	-0.146	0.000	0.000	0.000	0.000
145	J	189	GLN	0	0.032	0.029	53.085	-0.010	-0.010	0.000	0.000	0.000	0.000
146	J	190	SER	0	-0.070	-0.047	55.590	0.108	0.108	0.000	0.000	0.000	0.000
147	J	191	LEU	0	-0.026	-0.007	49.551	-0.024	-0.024	0.000	0.000	0.000	0.000
148	J	192	TYR	0	0.040	-0.014	47.620	0.030	0.030	0.000	0.000	0.000	0.000
149	J	193	GLN	0	-0.020	0.016	54.199	0.043	0.043	0.000	0.000	0.000	0.000
150	J	194	ASN	0	-0.018	-0.018	56.494	0.135	0.135	0.000	0.000	0.000	0.000
151	J	195	ALA	0	0.015	0.012	56.017	-0.116	-0.116	0.000	0.000	0.000	0.000
152	J	196	ASP	-1	-0.890	-0.926	55.916	-5.642	-5.642	0.000	0.000	0.000	0.000
153	J	197	ALA	0	-0.048	-0.033	52.948	0.052	0.052	0.000	0.000	0.000	0.000
154	J	198	TYR	0	-0.098	-0.075	50.394	-0.004	-0.004	0.000	0.000	0.000	0.000
155	J	199	VAL	0	0.003	0.010	45.815	0.031	0.031	0.000	0.000	0.000	0.000
156	J	200	PHE	0	-0.017	-0.037	46.996	0.085	0.085	0.000	0.000	0.000	0.000
157	J	201	VAL	0	0.041	0.022	41.766	-0.108	-0.108	0.000	0.000	0.000	0.000
158	J	202	GLY	0	-0.029	-0.014	44.113	0.186	0.186	0.000	0.000	0.000	0.000
159	J	203	SER	0	-0.009	0.013	42.097	-0.236	-0.236	0.000	0.000	0.000	0.000
160	J	204	SER	0	0.026	0.001	42.555	0.080	0.080	0.000	0.000	0.000	0.000
161	J	205	ARG	1	0.916	0.955	35.265	8.203	8.203	0.000	0.000	0.000	0.000
162	J	206	TYR	0	0.047	0.015	37.263	-0.053	-0.053	0.000	0.000	0.000	0.000
163	J	207	SER	0	0.017	0.024	41.241	0.191	0.191	0.000	0.000	0.000	0.000
164	J	208	LYS	1	0.976	0.983	40.101	7.553	7.553	0.000	0.000	0.000	0.000
165	J	209	LYS	1	0.872	0.958	44.310	6.333	6.333	0.000	0.000	0.000	0.000
166	J	210	PHE	0	0.023	0.017	41.545	0.005	0.005	0.000	0.000	0.000	0.000
167	J	211	LYS	1	0.966	0.969	46.859	6.195	6.195	0.000	0.000	0.000	0.000
168	J	212	PRO	0	-0.028	0.004	46.960	-0.030	-0.030	0.000	0.000	0.000	0.000
169	J	213	GLU	-1	-0.875	-0.927	47.298	-6.508	-6.508	0.000	0.000	0.000	0.000
170	J	214	ILE	0	-0.064	-0.003	47.693	-0.164	-0.164	0.000	0.000	0.000	0.000
171	J	215	ALA	0	0.031	0.013	47.614	0.109	0.109	0.000	0.000	0.000	0.000
172	J	216	ILE	0	0.022	0.007	47.358	-0.139	-0.139	0.000	0.000	0.000	0.000
173	J	217	ARG	1	0.790	0.901	42.309	7.087	7.087	0.000	0.000	0.000	0.000
174	J	218	PRO	0	0.068	0.023	40.887	0.049	0.049	0.000	0.000	0.000	0.000
175	J	219	LYS	1	0.838	0.926	42.146	6.792	6.792	0.000	0.000	0.000	0.000
176	J	220	VAL	0	0.002	0.007	36.399	-0.102	-0.102	0.000	0.000	0.000	0.000
177	J	221	ARG	1	0.901	0.955	32.484	9.506	9.506	0.000	0.000	0.000	0.000
178	J	222	ASP	-1	-0.842	-0.928	40.139	-6.925	-6.925	0.000	0.000	0.000	0.000
179	J	223	GLN	0	-0.014	-0.003	41.395	0.222	0.222	0.000	0.000	0.000	0.000
180	J	224	GLU	-1	-0.818	-0.924	42.783	-6.904	-6.904	0.000	0.000	0.000	0.000
181	J	225	GLY	0	-0.007	0.020	45.126	0.056	0.056	0.000	0.000	0.000	0.000
182	J	226	ARG	1	0.829	0.917	38.854	7.948	7.948	0.000	0.000	0.000	0.000
183	J	227	MET	0	-0.060	-0.057	39.450	0.288	0.288	0.000	0.000	0.000	0.000
184	J	228	ASN	0	0.031	0.019	37.611	-0.207	-0.207	0.000	0.000	0.000	0.000
185	J	229	TYR	0	0.049	0.036	34.464	0.221	0.221	0.000	0.000	0.000	0.000
186	J	230	TYR	0	-0.016	-0.013	35.136	-0.167	-0.167	0.000	0.000	0.000	0.000
187	J	231	TRP	0	0.032	-0.007	29.636	0.107	0.107	0.000	0.000	0.000	0.000
188	J	232	THR	0	-0.001	0.009	34.553	0.080	0.080	0.000	0.000	0.000	0.000
189	J	233	LEU	0	0.020	0.007	31.095	-0.025	-0.025	0.000	0.000	0.000	0.000
190	J	234	VAL	0	-0.073	-0.025	35.741	0.210	0.210	0.000	0.000	0.000	0.000
191	J	235	GLU	-1	-0.851	-0.941	35.880	-8.702	-8.702	0.000	0.000	0.000	0.000
192	J	236	PRO	0	-0.017	-0.021	37.747	0.209	0.209	0.000	0.000	0.000	0.000
193	J	237	GLY	0	0.018	0.042	40.677	0.115	0.115	0.000	0.000	0.000	0.000
194	J	238	ASP	-1	-0.875	-0.924	42.478	-6.867	-6.867	0.000	0.000	0.000	0.000
195	J	239	LYS	1	0.898	0.927	43.539	6.447	6.447	0.000	0.000	0.000	0.000
196	J	240	ILE	0	-0.003	0.001	40.735	0.002	0.002	0.000	0.000	0.000	0.000
197	J	241	THR	0	-0.030	-0.022	44.522	0.096	0.096	0.000	0.000	0.000	0.000
198	J	242	PHE	0	0.029	0.019	41.654	-0.076	-0.076	0.000	0.000	0.000	0.000
199	J	243	GLU	-1	-0.762	-0.876	47.680	-5.821	-5.821	0.000	0.000	0.000	0.000
200	J	244	ALA	0	-0.025	-0.012	49.381	-0.101	-0.101	0.000	0.000	0.000	0.000
201	J	245	THR	0	0.011	0.007	51.373	0.081	0.081	0.000	0.000	0.000	0.000
202	J	246	GLY	0	0.035	0.009	51.936	0.094	0.094	0.000	0.000	0.000	0.000
203	J	247	ASN	0	-0.058	-0.063	47.622	0.038	0.038	0.000	0.000	0.000	0.000
204	J	248	LEU	0	0.038	0.037	44.723	-0.180	-0.180	0.000	0.000	0.000	0.000
205	J	249	VAL	0	-0.027	-0.008	41.582	0.090	0.090	0.000	0.000	0.000	0.000
206	J	250	VAL	0	-0.009	-0.013	43.109	-0.098	-0.098	0.000	0.000	0.000	0.000
207	J	251	PRO	0	0.049	0.043	40.211	-0.114	-0.114	0.000	0.000	0.000	0.000
208	J	252	ARG	1	0.905	0.955	40.357	7.977	7.977	0.000	0.000	0.000	0.000
209	J	253	TYR	0	-0.027	-0.033	37.386	0.102	0.102	0.000	0.000	0.000	0.000
210	J	254	ALA	0	-0.017	0.004	36.839	-0.087	-0.087	0.000	0.000	0.000	0.000
211	J	255	PHE	0	-0.003	-0.019	31.186	-0.101	-0.101	0.000	0.000	0.000	0.000
212	J	256	ALA	0	0.005	0.012	34.492	0.131	0.131	0.000	0.000	0.000	0.000
213	J	257	MET	0	-0.039	-0.020	27.625	-0.192	-0.192	0.000	0.000	0.000	0.000
214	J	258	GLU	-1	-0.746	-0.827	29.723	-9.453	-9.453	0.000	0.000	0.000	0.000
215	J	259	ARG	1	0.900	0.950	26.919	9.374	9.374	0.000	0.000	0.000	0.000
216	J	260	ASN	0	-0.040	-0.025	21.424	-0.008	-0.008	0.000	0.000	0.000	0.000
217	J	261	ALA	0	0.017	0.009	22.926	-0.158	-0.158	0.000	0.000	0.000	0.000
218	J	262	GLY	0	0.017	0.005	18.979	0.061	0.061	0.000	0.000	0.000	0.000
219	J	263	SER	0	-0.009	-0.013	18.072	-0.604	-0.604	0.000	0.000	0.000	0.000
220	J	264	GLY	0	-0.006	0.015	15.229	-0.731	-0.731	0.000	0.000	0.000	0.000
221	J	380	ASN	0	-0.012	-0.020	43.333	-0.107	-0.107	0.000	0.000	0.000	0.000
222	J	381	LYS	1	0.905	0.950	40.008	7.510	7.510	0.000	0.000	0.000	0.000
223	J	382	VAL	0	0.041	0.007	37.918	-0.124	-0.124	0.000	0.000	0.000	0.000
224	J	383	ASN	0	0.079	0.034	37.164	-0.124	-0.124	0.000	0.000	0.000	0.000
225	J	384	SER	0	0.021	0.003	36.691	-0.237	-0.237	0.000	0.000	0.000	0.000
226	J	385	VAL	0	-0.034	-0.025	34.203	-0.145	-0.145	0.000	0.000	0.000	0.000
227	J	386	ILE	0	-0.049	0.016	33.462	-0.155	-0.155	0.000	0.000	0.000	0.000
228	J	387	GLU	-1	-0.934	-0.971	30.227	-10.438	-10.438	0.000	0.000	0.000	0.000
229	J	388	LYS	1	0.853	0.915	31.965	8.845	8.845	0.000	0.000	0.000	0.000
230	J	389	MET	0	0.009	0.016	27.317	-0.288	-0.288	0.000	0.000	0.000	0.000
231	J	390	ASN	0	0.006	-0.001	25.734	0.012	0.012	0.000	0.000	0.000	0.000
232	J	391	THR	0	0.015	-0.003	24.081	0.174	0.174	0.000	0.000	0.000	0.000
233	J	392	GLN	0	-0.002	0.018	21.279	-0.628	-0.628	0.000	0.000	0.000	0.000
234	J	418	PHE	0	0.009	-0.020	18.625	-0.045	-0.045	0.000	0.000	0.000	0.000
235	J	419	LEU	0	-0.006	0.010	16.242	0.404	0.404	0.000	0.000	0.000	0.000
236	J	420	ASP	-1	-0.859	-0.938	15.264	-14.784	-14.784	0.000	0.000	0.000	0.000
237	J	421	ILE	0	0.080	0.032	17.210	0.344	0.344	0.000	0.000	0.000	0.000
238	J	422	TRP	0	-0.036	-0.016	20.189	0.483	0.483	0.000	0.000	0.000	0.000
239	J	423	THR	0	-0.033	-0.020	18.636	0.294	0.294	0.000	0.000	0.000	0.000
240	J	424	TYR	0	-0.071	-0.029	14.549	-0.256	-0.256	0.000	0.000	0.000	0.000
241	J	425	ASN	0	-0.021	-0.009	21.326	0.597	0.597	0.000	0.000	0.000	0.000
242	J	426	ALA	0	0.081	0.050	24.693	0.344	0.344	0.000	0.000	0.000	0.000
243	J	427	GLU	-1	-0.929	-0.968	22.975	-11.554	-11.554	0.000	0.000	0.000	0.000
244	J	428	LEU	0	0.012	-0.017	26.464	0.392	0.392	0.000	0.000	0.000	0.000
245	J	429	LEU	0	-0.076	-0.010	29.029	0.435	0.435	0.000	0.000	0.000	0.000
246	J	430	VAL	0	0.003	-0.019	29.696	0.364	0.364	0.000	0.000	0.000	0.000
247	J	431	LEU	0	0.007	0.002	30.066	0.158	0.158	0.000	0.000	0.000	0.000
248	J	432	LEU	0	0.004	0.006	32.533	0.233	0.233	0.000	0.000	0.000	0.000
249	J	433	GLU	-1	-0.778	-0.868	34.756	-7.502	-7.502	0.000	0.000	0.000	0.000
250	J	434	ASN	0	-0.013	0.017	33.218	0.224	0.224	0.000	0.000	0.000	0.000
251	J	435	GLU	-1	-0.923	-0.943	35.949	-7.653	-7.653	0.000	0.000	0.000	0.000
252	J	436	ARG	1	0.740	0.864	37.211	7.979	7.979	0.000	0.000	0.000	0.000
253	J	437	THR	0	-0.092	-0.064	37.909	0.147	0.147	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(J:43:LYS)