FMO DATABASE

FMODB ID: LNKL9

Calculation Name: 4MZD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MZD

Chain ID: A

ChEMBL ID:

UniProt ID: Q07596

Base Structure: X-ray

Registration Date: 2023-09-23

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	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	356
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5811641.477416
FMO2-HF: Nuclear repulsion	5675746.335287
FMO2-HF: Total energy	-135895.14213
FMO2-MP2: Total energy	-136296.957392

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:224:SER)

Summations of interaction energy for fragment #1(A:224: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.
-10.109	-7.093	0.066	-1.443	-1.64	-0.008

Interaction energy analysis for fragmet #1(A:224:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.018

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	226	ASP	-1	-0.853	-0.916	2.956	-7.956	-5.019	0.068	-1.435	-1.571	-0.008
4	A	227	PHE	0	0.001	-0.008	4.952	0.799	0.889	-0.001	-0.003	-0.086	0.000
5	A	228	TRP	0	0.040	0.018	6.870	0.325	0.325	0.000	0.000	0.000	0.000
6	A	229	ASP	-1	-0.862	-0.929	8.729	0.189	0.189	0.000	0.000	0.000	0.000
7	A	230	TYR	0	-0.064	-0.029	11.203	0.056	0.056	0.000	0.000	0.000	0.000
8	A	231	GLN	0	-0.016	-0.003	10.481	-0.105	-0.105	0.000	0.000	0.000	0.000
9	A	232	TRP	0	0.002	-0.007	13.829	0.095	0.095	0.000	0.000	0.000	0.000
10	A	233	ASP	-1	-0.799	-0.907	16.408	-0.265	-0.265	0.000	0.000	0.000	0.000
11	A	234	MET	0	0.011	0.007	12.891	0.071	0.071	0.000	0.000	0.000	0.000
12	A	235	LYS	1	0.823	0.931	11.663	0.133	0.133	0.000	0.000	0.000	0.000
13	A	236	TYR	0	-0.004	0.004	14.928	0.050	0.050	0.000	0.000	0.000	0.000
14	A	237	VAL	0	-0.002	-0.001	17.304	0.022	0.022	0.000	0.000	0.000	0.000
15	A	238	THR	0	-0.027	-0.025	13.601	0.033	0.033	0.000	0.000	0.000	0.000
16	A	239	ASN	0	0.011	0.006	15.641	0.023	0.023	0.000	0.000	0.000	0.000
17	A	240	ASN	0	-0.042	-0.042	12.867	0.009	0.009	0.000	0.000	0.000	0.000
18	A	241	GLY	0	0.040	0.021	10.903	0.074	0.074	0.000	0.000	0.000	0.000
19	A	242	GLU	-1	-0.856	-0.915	11.785	0.325	0.325	0.000	0.000	0.000	0.000
20	A	243	SER	0	0.009	-0.021	14.362	0.024	0.024	0.000	0.000	0.000	0.000
21	A	244	TYR	0	-0.076	-0.052	9.658	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	245	ALA	0	-0.012	0.003	12.089	0.047	0.047	0.000	0.000	0.000	0.000
23	A	246	LEU	0	-0.045	-0.010	13.232	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	247	TYR	0	-0.104	-0.078	15.497	-0.022	-0.022	0.000	0.000	0.000	0.000
25	A	248	GLN	0	0.021	0.020	12.370	0.043	0.043	0.000	0.000	0.000	0.000
26	A	249	PRO	0	-0.016	-0.002	14.655	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	250	SER	0	-0.039	-0.041	17.083	0.012	0.012	0.000	0.000	0.000	0.000
28	A	251	LYS	1	0.953	0.959	16.149	0.004	0.004	0.000	0.000	0.000	0.000
29	A	252	LYS	1	0.864	0.941	20.725	-0.103	-0.103	0.000	0.000	0.000	0.000
30	A	253	ILE	0	-0.065	-0.004	20.592	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	254	SER	0	0.025	-0.013	21.765	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	255	VAL	0	-0.041	-0.013	21.272	0.009	0.009	0.000	0.000	0.000	0.000
33	A	256	GLY	0	-0.003	0.006	23.514	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	257	ILE	0	-0.011	-0.015	20.879	0.006	0.006	0.000	0.000	0.000	0.000
35	A	258	ILE	0	-0.031	-0.010	25.584	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	259	ASP	-1	-0.770	-0.875	26.242	-0.186	-0.186	0.000	0.000	0.000	0.000
37	A	260	SER	0	0.000	-0.034	26.955	0.010	0.010	0.000	0.000	0.000	0.000
38	A	261	GLY	0	0.009	0.017	26.710	0.001	0.001	0.000	0.000	0.000	0.000
39	A	262	ILE	0	-0.044	-0.036	19.189	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	263	MET	0	0.004	0.031	19.580	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	264	GLU	-1	-0.926	-0.974	19.193	-0.243	-0.243	0.000	0.000	0.000	0.000
42	A	265	GLU	-1	-0.897	-0.961	18.091	-0.351	-0.351	0.000	0.000	0.000	0.000
43	A	266	HIS	0	-0.009	-0.006	12.645	-0.063	-0.063	0.000	0.000	0.000	0.000
44	A	267	PRO	0	0.024	0.012	10.639	0.035	0.035	0.000	0.000	0.000	0.000
45	A	268	ASP	-1	-0.783	-0.869	9.175	-1.841	-1.841	0.000	0.000	0.000	0.000
46	A	269	LEU	0	-0.008	-0.027	11.229	0.101	0.101	0.000	0.000	0.000	0.000
47	A	270	SER	0	0.047	0.047	14.072	0.102	0.102	0.000	0.000	0.000	0.000
48	A	271	ASN	0	-0.029	-0.024	11.501	0.120	0.120	0.000	0.000	0.000	0.000
49	A	272	SER	0	-0.061	-0.051	14.497	0.057	0.057	0.000	0.000	0.000	0.000
50	A	273	LEU	0	-0.025	0.001	16.207	0.033	0.033	0.000	0.000	0.000	0.000
51	A	274	GLY	0	-0.006	-0.006	19.686	0.027	0.027	0.000	0.000	0.000	0.000
52	A	275	ASN	0	-0.039	-0.020	22.504	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	276	TYR	0	-0.058	-0.021	25.846	0.007	0.007	0.000	0.000	0.000	0.000
54	A	277	PHE	0	0.056	0.030	26.797	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	278	LYS	1	0.809	0.897	28.911	0.092	0.092	0.000	0.000	0.000	0.000
56	A	279	ASN	0	0.047	0.039	31.444	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	280	LEU	0	-0.096	-0.059	33.171	0.010	0.010	0.000	0.000	0.000	0.000
58	A	281	VAL	0	0.013	0.020	34.208	0.007	0.007	0.000	0.000	0.000	0.000
59	A	282	PRO	0	-0.020	0.003	36.922	0.001	0.001	0.000	0.000	0.000	0.000
60	A	283	LYS	1	0.976	0.968	39.928	0.074	0.074	0.000	0.000	0.000	0.000
61	A	284	GLY	0	-0.005	0.005	41.150	0.004	0.004	0.000	0.000	0.000	0.000
62	A	285	GLY	0	0.011	0.007	39.042	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	286	PHE	0	-0.043	-0.050	39.303	0.009	0.009	0.000	0.000	0.000	0.000
64	A	287	ASP	-1	-0.839	-0.908	41.035	-0.073	-0.073	0.000	0.000	0.000	0.000
65	A	288	ASN	0	-0.083	-0.051	43.781	0.001	0.001	0.000	0.000	0.000	0.000
66	A	289	GLU	-1	-0.907	-0.941	41.864	-0.093	-0.093	0.000	0.000	0.000	0.000
67	A	290	GLU	-1	-0.779	-0.878	36.496	-0.128	-0.128	0.000	0.000	0.000	0.000
68	A	291	PRO	0	-0.019	-0.013	40.343	0.001	0.001	0.000	0.000	0.000	0.000
69	A	292	ASP	-1	-0.893	-0.943	36.637	-0.123	-0.123	0.000	0.000	0.000	0.000
70	A	293	GLU	-1	-0.765	-0.838	34.268	-0.139	-0.139	0.000	0.000	0.000	0.000
71	A	294	THR	0	0.038	-0.001	36.477	0.010	0.010	0.000	0.000	0.000	0.000
72	A	295	GLY	0	-0.009	0.002	38.033	0.007	0.007	0.000	0.000	0.000	0.000
73	A	296	ASN	0	-0.021	-0.004	35.699	0.007	0.007	0.000	0.000	0.000	0.000
74	A	297	PRO	0	0.047	0.015	35.279	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	298	SER	0	0.003	-0.023	32.095	0.001	0.001	0.000	0.000	0.000	0.000
76	A	299	ASP	-1	-0.847	-0.907	30.736	-0.161	-0.161	0.000	0.000	0.000	0.000
77	A	300	ILE	0	-0.019	-0.010	25.638	0.006	0.006	0.000	0.000	0.000	0.000
78	A	301	VAL	0	0.084	0.042	25.822	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	302	ASP	-1	-0.758	-0.822	24.102	-0.251	-0.251	0.000	0.000	0.000	0.000
80	A	303	LYS	1	0.849	0.923	26.015	0.140	0.140	0.000	0.000	0.000	0.000
81	A	304	MET	0	-0.072	-0.015	27.709	0.004	0.004	0.000	0.000	0.000	0.000
82	A	305	GLY	0	0.031	0.021	23.661	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	306	HIS	1	0.788	0.861	23.039	0.182	0.182	0.000	0.000	0.000	0.000
84	A	307	GLY	0	0.030	0.012	23.699	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	308	THR	0	-0.005	-0.035	18.634	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	309	GLU	-1	-0.818	-0.882	19.053	-0.365	-0.365	0.000	0.000	0.000	0.000
87	A	310	VAL	0	-0.073	-0.045	19.370	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	311	ALA	0	0.009	0.002	18.952	0.008	0.008	0.000	0.000	0.000	0.000
89	A	312	GLY	0	0.042	0.025	15.318	0.000	0.000	0.000	0.000	0.000	0.000
90	A	313	GLN	0	-0.016	-0.021	14.810	0.027	0.027	0.000	0.000	0.000	0.000
91	A	314	ILE	0	-0.038	-0.012	16.672	0.043	0.043	0.000	0.000	0.000	0.000
92	A	315	THR	0	-0.019	-0.020	14.011	0.056	0.056	0.000	0.000	0.000	0.000
93	A	316	ALA	0	0.056	0.078	11.436	0.008	0.008	0.000	0.000	0.000	0.000
94	A	317	ASN	0	-0.029	-0.035	7.347	-0.048	-0.048	0.000	0.000	0.000	0.000
95	A	318	GLY	0	0.041	0.026	6.010	0.154	0.154	0.000	0.000	0.000	0.000
96	A	319	ASN	0	-0.024	-0.004	5.676	-1.990	-2.001	-0.001	-0.005	0.017	0.000
97	A	320	ILE	0	-0.039	0.009	6.917	0.231	0.231	0.000	0.000	0.000	0.000
98	A	321	LEU	0	-0.038	-0.021	6.137	-0.060	-0.060	0.000	0.000	0.000	0.000
99	A	322	GLY	0	0.055	0.041	9.804	0.091	0.091	0.000	0.000	0.000	0.000
100	A	323	VAL	0	-0.013	-0.009	12.622	0.053	0.053	0.000	0.000	0.000	0.000
101	A	324	ALA	0	-0.060	-0.024	14.537	0.075	0.075	0.000	0.000	0.000	0.000
102	A	325	PRO	0	-0.024	0.000	9.527	-0.018	-0.018	0.000	0.000	0.000	0.000
103	A	326	GLY	0	-0.005	-0.008	11.641	0.103	0.103	0.000	0.000	0.000	0.000
104	A	327	ILE	0	-0.060	-0.025	13.044	0.052	0.052	0.000	0.000	0.000	0.000
105	A	328	THR	0	-0.001	-0.002	16.527	-0.036	-0.036	0.000	0.000	0.000	0.000
106	A	329	VAL	0	-0.001	0.000	18.687	0.011	0.011	0.000	0.000	0.000	0.000
107	A	330	ASN	0	0.002	-0.001	21.011	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	331	ILE	0	0.023	0.019	21.869	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	332	TYR	0	-0.059	-0.074	25.951	0.012	0.012	0.000	0.000	0.000	0.000
110	A	333	ARG	1	0.742	0.849	29.211	0.143	0.143	0.000	0.000	0.000	0.000
111	A	334	VAL	0	-0.020	-0.020	30.568	0.012	0.012	0.000	0.000	0.000	0.000
112	A	335	PHE	0	-0.008	-0.001	30.901	0.007	0.007	0.000	0.000	0.000	0.000
113	A	336	GLY	0	0.054	0.039	32.021	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	337	GLU	-1	-0.899	-0.972	31.873	-0.179	-0.179	0.000	0.000	0.000	0.000
115	A	338	ASN	0	-0.021	-0.016	33.540	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	339	LEU	0	-0.084	-0.027	34.814	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	340	SER	0	-0.001	-0.025	35.292	0.002	0.002	0.000	0.000	0.000	0.000
118	A	341	LYS	1	0.825	0.903	37.420	0.081	0.081	0.000	0.000	0.000	0.000
119	A	342	SER	0	-0.007	-0.036	38.776	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	343	GLU	-1	-0.858	-0.903	39.921	-0.062	-0.062	0.000	0.000	0.000	0.000
121	A	344	TRP	0	0.054	0.016	36.574	0.001	0.001	0.000	0.000	0.000	0.000
122	A	345	VAL	0	0.029	0.020	34.268	0.000	0.000	0.000	0.000	0.000	0.000
123	A	346	ALA	0	-0.012	-0.011	35.847	0.002	0.002	0.000	0.000	0.000	0.000
124	A	347	ARG	1	0.786	0.871	37.933	0.075	0.075	0.000	0.000	0.000	0.000
125	A	348	ALA	0	0.028	0.014	32.653	0.002	0.002	0.000	0.000	0.000	0.000
126	A	349	ILE	0	-0.010	-0.001	33.301	0.002	0.002	0.000	0.000	0.000	0.000
127	A	350	ARG	1	0.889	0.940	34.334	0.042	0.042	0.000	0.000	0.000	0.000
128	A	351	ARG	1	0.819	0.904	33.061	0.054	0.054	0.000	0.000	0.000	0.000
129	A	352	ALA	0	0.055	0.031	29.883	0.002	0.002	0.000	0.000	0.000	0.000
130	A	353	ALA	0	0.019	0.006	31.001	0.005	0.005	0.000	0.000	0.000	0.000
131	A	354	ASP	-1	-0.892	-0.922	33.312	-0.024	-0.024	0.000	0.000	0.000	0.000
132	A	355	ASP	-1	-0.805	-0.860	30.058	-0.054	-0.054	0.000	0.000	0.000	0.000
133	A	356	GLY	0	-0.031	-0.001	29.945	0.002	0.002	0.000	0.000	0.000	0.000
134	A	357	ASN	0	0.013	0.032	26.214	0.002	0.002	0.000	0.000	0.000	0.000
135	A	358	LYS	1	0.897	0.958	27.331	0.003	0.003	0.000	0.000	0.000	0.000
136	A	359	VAL	0	0.014	0.022	24.970	0.004	0.004	0.000	0.000	0.000	0.000
137	A	360	ILE	0	-0.008	0.003	26.529	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	361	ASN	0	0.046	0.034	24.685	0.008	0.008	0.000	0.000	0.000	0.000
139	A	362	ILE	0	0.010	-0.006	26.935	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	363	SER	0	-0.018	0.002	25.340	0.012	0.012	0.000	0.000	0.000	0.000
141	A	364	ALA	0	0.037	0.005	28.474	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	365	GLY	0	0.013	0.009	31.986	0.008	0.008	0.000	0.000	0.000	0.000
143	A	366	GLN	0	0.030	0.019	35.539	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	367	TYR	0	-0.040	-0.039	37.963	0.006	0.006	0.000	0.000	0.000	0.000
145	A	368	LEU	0	-0.035	-0.003	42.011	0.000	0.000	0.000	0.000	0.000	0.000
146	A	369	MET	0	0.007	0.016	44.884	0.002	0.002	0.000	0.000	0.000	0.000
147	A	370	ILE	0	-0.029	-0.022	46.570	0.001	0.001	0.000	0.000	0.000	0.000
148	A	371	SER	0	0.015	0.013	49.532	0.002	0.002	0.000	0.000	0.000	0.000
149	A	372	GLY	0	0.069	0.033	52.918	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	373	SER	0	-0.027	-0.021	55.451	0.000	0.000	0.000	0.000	0.000	0.000
151	A	374	TYR	0	0.028	-0.008	48.549	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	375	ASP	-1	-0.819	-0.923	55.271	-0.039	-0.039	0.000	0.000	0.000	0.000
153	A	376	ASP	-1	-0.792	-0.853	54.951	-0.041	-0.041	0.000	0.000	0.000	0.000
154	A	377	GLY	0	-0.044	-0.024	58.088	0.001	0.001	0.000	0.000	0.000	0.000
155	A	378	THR	0	-0.047	-0.022	54.488	0.001	0.001	0.000	0.000	0.000	0.000
156	A	379	ASN	0	-0.009	-0.032	51.945	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	380	ASP	-1	-0.698	-0.820	46.950	-0.051	-0.051	0.000	0.000	0.000	0.000
158	A	381	TYR	0	0.020	0.005	47.553	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	382	GLN	0	0.007	0.000	48.318	0.002	0.002	0.000	0.000	0.000	0.000
160	A	383	GLU	-1	-0.737	-0.843	43.621	-0.061	-0.061	0.000	0.000	0.000	0.000
161	A	384	TYR	0	0.021	0.008	43.645	0.000	0.000	0.000	0.000	0.000	0.000
162	A	385	LEU	0	-0.024	-0.019	44.078	0.001	0.001	0.000	0.000	0.000	0.000
163	A	386	ASN	0	0.015	0.014	43.802	0.004	0.004	0.000	0.000	0.000	0.000
164	A	387	TYR	0	-0.003	-0.020	37.181	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	388	LYS	1	0.935	0.988	40.455	0.027	0.027	0.000	0.000	0.000	0.000
166	A	389	SER	0	-0.011	0.006	42.145	0.002	0.002	0.000	0.000	0.000	0.000
167	A	390	ALA	0	-0.003	-0.002	38.508	0.002	0.002	0.000	0.000	0.000	0.000
168	A	391	ILE	0	0.018	0.005	36.630	0.000	0.000	0.000	0.000	0.000	0.000
169	A	392	ASN	0	0.010	0.005	38.259	0.002	0.002	0.000	0.000	0.000	0.000
170	A	393	TYR	0	-0.091	-0.064	38.109	0.005	0.005	0.000	0.000	0.000	0.000
171	A	394	ALA	0	0.038	0.007	34.528	0.003	0.003	0.000	0.000	0.000	0.000
172	A	395	THR	0	0.011	0.003	35.831	0.003	0.003	0.000	0.000	0.000	0.000
173	A	396	ALA	0	-0.046	-0.014	37.371	0.005	0.005	0.000	0.000	0.000	0.000
174	A	397	LYS	1	0.842	0.934	35.759	0.023	0.023	0.000	0.000	0.000	0.000
175	A	398	GLY	0	-0.020	-0.015	34.602	0.003	0.003	0.000	0.000	0.000	0.000
176	A	399	SER	0	-0.063	-0.050	31.147	0.005	0.005	0.000	0.000	0.000	0.000
177	A	400	ILE	0	-0.026	-0.008	29.121	0.002	0.002	0.000	0.000	0.000	0.000
178	A	401	VAL	0	-0.008	-0.007	30.107	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	402	VAL	0	0.021	0.017	26.506	0.008	0.008	0.000	0.000	0.000	0.000
180	A	403	ALA	0	0.002	-0.007	29.109	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	404	ALA	0	0.014	0.016	28.931	0.005	0.005	0.000	0.000	0.000	0.000
182	A	405	LEU	0	-0.027	-0.014	30.530	0.004	0.004	0.000	0.000	0.000	0.000
183	A	406	GLY	0	-0.001	-0.014	32.347	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	407	ASN	0	-0.049	-0.023	30.160	0.005	0.005	0.000	0.000	0.000	0.000
185	A	408	ASP	-1	-0.775	-0.869	33.771	-0.095	-0.095	0.000	0.000	0.000	0.000
186	A	409	SER	0	-0.023	-0.017	36.140	0.003	0.003	0.000	0.000	0.000	0.000
187	A	410	LEU	0	-0.031	-0.008	37.598	0.006	0.006	0.000	0.000	0.000	0.000
188	A	411	ASN	0	0.060	0.036	38.911	0.000	0.000	0.000	0.000	0.000	0.000
189	A	412	ILE	0	0.011	-0.012	38.759	0.002	0.002	0.000	0.000	0.000	0.000
190	A	413	GLN	0	-0.021	-0.029	41.524	0.002	0.002	0.000	0.000	0.000	0.000
191	A	414	ASP	-1	-0.839	-0.878	44.220	-0.034	-0.034	0.000	0.000	0.000	0.000
192	A	415	ASN	0	0.017	-0.015	46.231	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	416	GLN	0	0.005	-0.001	48.144	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	417	THR	0	0.002	-0.022	44.480	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	418	MET	0	-0.032	0.005	41.608	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	419	ILE	0	-0.017	-0.007	45.844	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	420	ASN	0	-0.003	-0.006	48.528	0.000	0.000	0.000	0.000	0.000	0.000
198	A	421	PHE	0	-0.007	0.002	40.560	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	422	LEU	0	0.015	-0.006	44.823	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	423	LYS	1	0.904	0.957	47.348	0.041	0.041	0.000	0.000	0.000	0.000
201	A	424	ARG	1	0.903	0.976	42.450	0.072	0.072	0.000	0.000	0.000	0.000
202	A	425	PHE	0	-0.077	-0.030	42.860	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	426	ARG	1	0.791	0.881	43.891	0.061	0.061	0.000	0.000	0.000	0.000
204	A	427	SER	0	0.052	0.035	50.275	0.000	0.000	0.000	0.000	0.000	0.000
205	A	428	ILE	0	-0.035	-0.018	50.186	0.001	0.001	0.000	0.000	0.000	0.000
206	A	429	LYS	1	0.850	0.920	54.630	0.035	0.035	0.000	0.000	0.000	0.000
207	A	430	VAL	0	-0.037	-0.018	57.250	0.001	0.001	0.000	0.000	0.000	0.000
208	A	431	PRO	0	0.013	0.000	53.577	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	432	GLY	0	0.045	0.018	52.602	0.002	0.002	0.000	0.000	0.000	0.000
210	A	433	LYS	1	0.860	0.933	45.113	0.034	0.034	0.000	0.000	0.000	0.000
211	A	434	VAL	0	0.009	0.004	44.310	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	435	VAL	0	-0.020	-0.010	42.489	0.002	0.002	0.000	0.000	0.000	0.000
213	A	436	ASP	-1	-0.718	-0.836	37.025	-0.076	-0.076	0.000	0.000	0.000	0.000
214	A	437	ALA	0	-0.024	0.007	38.716	0.004	0.004	0.000	0.000	0.000	0.000
215	A	438	PRO	0	0.064	0.008	34.584	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	439	SER	0	0.044	-0.003	34.135	0.003	0.003	0.000	0.000	0.000	0.000
217	A	440	VAL	0	-0.050	-0.026	35.755	0.004	0.004	0.000	0.000	0.000	0.000
218	A	441	PHE	0	-0.058	-0.026	38.430	0.004	0.004	0.000	0.000	0.000	0.000
219	A	442	GLU	-1	-0.824	-0.911	38.002	-0.017	-0.017	0.000	0.000	0.000	0.000
220	A	443	ASP	-1	-0.925	-0.966	37.119	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	444	VAL	0	-0.103	-0.031	33.204	0.000	0.000	0.000	0.000	0.000	0.000
222	A	445	ILE	0	-0.017	0.000	29.128	0.005	0.005	0.000	0.000	0.000	0.000
223	A	446	ALA	0	0.028	0.018	31.176	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	447	VAL	0	-0.006	-0.007	26.353	0.007	0.007	0.000	0.000	0.000	0.000
225	A	448	GLY	0	0.016	0.016	29.829	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	449	GLY	0	0.019	-0.007	27.210	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	450	ILE	0	-0.005	0.016	24.563	0.009	0.009	0.000	0.000	0.000	0.000
228	A	451	ASP	-1	-0.761	-0.908	25.492	-0.100	-0.100	0.000	0.000	0.000	0.000
229	A	452	GLY	0	0.020	-0.004	23.001	0.008	0.008	0.000	0.000	0.000	0.000
230	A	453	TYR	0	-0.122	-0.060	23.788	0.007	0.007	0.000	0.000	0.000	0.000
231	A	454	GLY	0	-0.013	0.003	26.264	0.012	0.012	0.000	0.000	0.000	0.000
232	A	455	ASN	0	-0.024	0.005	27.273	0.013	0.013	0.000	0.000	0.000	0.000
233	A	456	ILE	0	-0.002	-0.007	29.354	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	457	SER	0	-0.028	-0.032	27.782	0.001	0.001	0.000	0.000	0.000	0.000
235	A	458	ASP	-1	-0.731	-0.823	30.437	-0.108	-0.108	0.000	0.000	0.000	0.000
236	A	459	PHE	0	-0.005	0.006	27.389	0.006	0.006	0.000	0.000	0.000	0.000
237	A	460	SER	0	-0.010	0.006	30.972	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	461	ASN	0	-0.039	-0.019	32.973	0.005	0.005	0.000	0.000	0.000	0.000
239	A	462	ILE	0	0.022	0.013	34.411	0.000	0.000	0.000	0.000	0.000	0.000
240	A	463	GLY	0	0.027	-0.005	35.819	0.001	0.001	0.000	0.000	0.000	0.000
241	A	464	ALA	0	0.010	0.015	36.240	0.001	0.001	0.000	0.000	0.000	0.000
242	A	465	ASP	-1	-0.907	-0.950	37.182	-0.014	-0.014	0.000	0.000	0.000	0.000
243	A	466	ALA	0	-0.061	-0.015	32.740	0.000	0.000	0.000	0.000	0.000	0.000
244	A	467	ILE	0	-0.031	0.000	26.996	0.007	0.007	0.000	0.000	0.000	0.000
245	A	468	TYR	0	0.036	0.011	28.239	-0.012	-0.012	0.000	0.000	0.000	0.000
246	A	469	ALA	0	0.015	0.002	22.794	0.010	0.010	0.000	0.000	0.000	0.000
247	A	470	PRO	0	-0.038	-0.007	20.493	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	471	ALA	0	0.011	0.022	22.408	-0.019	-0.019	0.000	0.000	0.000	0.000
249	A	472	GLY	0	0.046	0.030	24.384	-0.017	-0.017	0.000	0.000	0.000	0.000
250	A	473	THR	0	-0.036	-0.033	24.945	0.021	0.021	0.000	0.000	0.000	0.000
251	A	474	THR	0	-0.043	-0.059	27.928	-0.013	-0.013	0.000	0.000	0.000	0.000
252	A	475	ALA	0	0.007	0.006	30.601	0.004	0.004	0.000	0.000	0.000	0.000
253	A	476	ASN	0	-0.038	-0.053	28.803	0.015	0.015	0.000	0.000	0.000	0.000
254	A	477	PHE	0	0.027	0.022	28.829	0.003	0.003	0.000	0.000	0.000	0.000
255	A	478	LYS	1	0.893	0.938	31.305	0.114	0.114	0.000	0.000	0.000	0.000
256	A	479	LYS	1	0.846	0.945	33.345	0.092	0.092	0.000	0.000	0.000	0.000
257	A	480	TYR	0	-0.017	-0.019	31.356	0.009	0.009	0.000	0.000	0.000	0.000
258	A	481	GLY	0	0.077	0.058	34.135	0.001	0.001	0.000	0.000	0.000	0.000
259	A	482	GLN	0	0.011	-0.006	29.806	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	483	ASP	-1	-0.838	-0.918	29.795	-0.162	-0.162	0.000	0.000	0.000	0.000
261	A	484	LYS	1	0.872	0.976	29.906	0.097	0.097	0.000	0.000	0.000	0.000
262	A	485	PHE	0	-0.039	-0.014	25.694	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	486	VAL	0	0.042	0.011	24.518	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	487	SER	0	-0.032	-0.039	25.174	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	488	GLN	0	-0.022	-0.032	26.626	0.006	0.006	0.000	0.000	0.000	0.000
266	A	489	GLY	0	0.030	0.024	23.327	0.006	0.006	0.000	0.000	0.000	0.000
267	A	490	TYR	0	-0.036	-0.021	23.019	0.003	0.003	0.000	0.000	0.000	0.000
268	A	491	TYR	0	-0.005	0.001	19.126	0.021	0.021	0.000	0.000	0.000	0.000
269	A	492	LEU	0	-0.007	0.007	17.523	-0.016	-0.016	0.000	0.000	0.000	0.000
270	A	493	LYS	1	0.896	0.950	19.191	0.127	0.127	0.000	0.000	0.000	0.000
271	A	494	ASP	-1	-0.834	-0.904	21.713	-0.131	-0.131	0.000	0.000	0.000	0.000
272	A	495	TRP	0	-0.036	-0.018	22.425	0.011	0.011	0.000	0.000	0.000	0.000
273	A	496	LEU	0	-0.021	0.003	18.581	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	497	PHE	0	0.025	0.015	11.686	0.021	0.021	0.000	0.000	0.000	0.000
275	A	498	THR	0	-0.022	-0.021	15.382	-0.047	-0.047	0.000	0.000	0.000	0.000
276	A	499	THR	0	0.036	0.021	13.650	-0.037	-0.037	0.000	0.000	0.000	0.000
277	A	500	THR	0	-0.024	-0.048	16.080	0.085	0.085	0.000	0.000	0.000	0.000
278	A	501	ASN	0	-0.009	-0.025	18.641	-0.065	-0.065	0.000	0.000	0.000	0.000
279	A	502	THR	0	0.036	0.014	19.332	0.000	0.000	0.000	0.000	0.000	0.000
280	A	503	GLY	0	-0.006	0.002	17.083	0.002	0.002	0.000	0.000	0.000	0.000
281	A	504	TRP	0	-0.032	-0.010	11.864	-0.147	-0.147	0.000	0.000	0.000	0.000
282	A	505	TYR	0	-0.024	-0.050	10.542	-0.032	-0.032	0.000	0.000	0.000	0.000
283	A	506	GLN	0	-0.052	-0.025	15.986	0.049	0.049	0.000	0.000	0.000	0.000
284	A	507	TYR	0	-0.008	-0.008	15.749	0.001	0.001	0.000	0.000	0.000	0.000
285	A	508	VAL	0	0.003	0.012	20.272	0.028	0.028	0.000	0.000	0.000	0.000
286	A	509	TYR	0	0.000	-0.006	22.894	0.012	0.012	0.000	0.000	0.000	0.000
287	A	510	GLY	0	0.021	0.013	25.298	0.002	0.002	0.000	0.000	0.000	0.000
288	A	511	ASN	0	0.031	-0.017	25.889	-0.014	-0.014	0.000	0.000	0.000	0.000
289	A	512	SER	0	-0.018	0.006	25.430	0.008	0.008	0.000	0.000	0.000	0.000
290	A	513	PHE	0	0.026	-0.007	21.509	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	514	ALA	0	0.010	0.028	21.697	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	515	THR	0	0.013	-0.029	23.562	0.015	0.015	0.000	0.000	0.000	0.000
293	A	516	PRO	0	0.015	0.022	20.341	0.017	0.017	0.000	0.000	0.000	0.000
294	A	517	LYS	1	0.840	0.916	18.045	0.224	0.224	0.000	0.000	0.000	0.000
295	A	518	VAL	0	0.040	0.011	20.496	0.026	0.026	0.000	0.000	0.000	0.000
296	A	519	SER	0	-0.048	-0.044	22.772	0.023	0.023	0.000	0.000	0.000	0.000
297	A	520	GLY	0	0.047	0.018	19.112	0.014	0.014	0.000	0.000	0.000	0.000
298	A	521	ALA	0	0.021	0.015	19.940	0.028	0.028	0.000	0.000	0.000	0.000
299	A	522	LEU	0	-0.012	-0.014	20.822	0.025	0.025	0.000	0.000	0.000	0.000
300	A	523	ALA	0	0.010	0.006	21.015	0.015	0.015	0.000	0.000	0.000	0.000
301	A	524	LEU	0	0.024	0.011	16.422	0.019	0.019	0.000	0.000	0.000	0.000
302	A	525	VAL	0	-0.008	0.009	20.583	0.022	0.022	0.000	0.000	0.000	0.000
303	A	526	VAL	0	-0.046	-0.026	23.962	0.009	0.009	0.000	0.000	0.000	0.000
304	A	527	ASP	-1	-0.810	-0.880	21.230	0.115	0.115	0.000	0.000	0.000	0.000
305	A	528	LYS	1	0.909	0.982	21.424	-0.181	-0.181	0.000	0.000	0.000	0.000
306	A	529	TYR	0	-0.080	-0.063	23.509	0.009	0.009	0.000	0.000	0.000	0.000
307	A	530	GLY	0	-0.013	0.015	26.751	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	531	ILE	0	-0.058	-0.023	28.394	-0.007	-0.007	0.000	0.000	0.000	0.000
309	A	532	LYS	1	0.973	0.974	30.174	-0.051	-0.051	0.000	0.000	0.000	0.000
310	A	533	ASN	0	0.000	0.001	32.776	-0.010	-0.010	0.000	0.000	0.000	0.000
311	A	534	PRO	0	0.112	0.057	32.638	0.004	0.004	0.000	0.000	0.000	0.000
312	A	535	ASN	0	0.094	0.044	33.701	0.003	0.003	0.000	0.000	0.000	0.000
313	A	536	GLN	0	-0.015	-0.011	33.422	0.002	0.002	0.000	0.000	0.000	0.000
314	A	537	LEU	0	0.010	0.015	27.416	0.004	0.004	0.000	0.000	0.000	0.000
315	A	538	LYS	1	0.914	0.945	30.742	0.020	0.020	0.000	0.000	0.000	0.000
316	A	539	ARG	1	0.881	0.933	32.558	-0.022	-0.022	0.000	0.000	0.000	0.000
317	A	540	PHE	0	-0.003	0.003	26.499	0.000	0.000	0.000	0.000	0.000	0.000
318	A	541	LEU	0	0.052	0.027	26.388	0.005	0.005	0.000	0.000	0.000	0.000
319	A	542	LEU	0	-0.032	-0.008	29.354	0.001	0.001	0.000	0.000	0.000	0.000
320	A	543	MET	0	-0.052	-0.021	32.038	0.000	0.000	0.000	0.000	0.000	0.000
321	A	544	ASN	0	-0.081	-0.046	27.745	0.013	0.013	0.000	0.000	0.000	0.000
322	A	545	SER	0	-0.003	-0.006	27.130	0.001	0.001	0.000	0.000	0.000	0.000
323	A	546	PRO	0	-0.006	0.015	26.142	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	547	GLU	-1	-0.917	-0.960	29.240	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	548	VAL	0	0.016	0.012	27.344	0.006	0.006	0.000	0.000	0.000	0.000
326	A	549	ASN	0	-0.031	-0.031	30.787	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	550	GLY	0	0.032	0.019	34.066	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	551	ASN	0	-0.056	-0.023	31.995	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	552	ARG	1	0.873	0.935	30.620	0.011	0.011	0.000	0.000	0.000	0.000
330	A	553	VAL	0	0.023	0.003	25.844	-0.012	-0.012	0.000	0.000	0.000	0.000
331	A	554	LEU	0	-0.023	-0.016	21.242	0.011	0.011	0.000	0.000	0.000	0.000
332	A	555	ASN	0	0.012	0.000	21.477	0.007	0.007	0.000	0.000	0.000	0.000
333	A	556	ILE	0	0.015	-0.007	17.313	0.008	0.008	0.000	0.000	0.000	0.000
334	A	557	VAL	0	0.024	0.022	18.113	0.013	0.013	0.000	0.000	0.000	0.000
335	A	558	ASP	-1	-0.885	-0.941	20.481	0.096	0.096	0.000	0.000	0.000	0.000
336	A	559	LEU	0	-0.063	-0.027	22.902	0.000	0.000	0.000	0.000	0.000	0.000
337	A	560	LEU	0	-0.026	-0.021	17.992	0.002	0.002	0.000	0.000	0.000	0.000
338	A	561	ASN	0	0.001	-0.002	22.143	0.018	0.018	0.000	0.000	0.000	0.000
339	A	562	GLY	0	-0.023	0.007	24.743	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	563	LYS	1	0.936	0.972	27.858	-0.085	-0.085	0.000	0.000	0.000	0.000
341	A	564	ASN	0	-0.074	-0.038	30.254	0.001	0.001	0.000	0.000	0.000	0.000
342	A	565	LYS	1	1.005	1.000	32.053	-0.097	-0.097	0.000	0.000	0.000	0.000
343	A	566	ALA	0	-0.013	-0.010	33.522	-0.006	-0.006	0.000	0.000	0.000	0.000
344	A	635	ALA	0	0.043	0.026	48.639	0.001	0.001	0.000	0.000	0.000	0.000
345	A	636	ASN	0	-0.007	-0.013	46.171	0.002	0.002	0.000	0.000	0.000	0.000
346	A	637	ASN	0	-0.005	-0.022	43.451	-0.005	-0.005	0.000	0.000	0.000	0.000
347	A	638	ARG	1	0.920	0.943	36.093	0.105	0.105	0.000	0.000	0.000	0.000
348	A	639	ASN	0	-0.015	0.011	40.290	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	640	SER	0	0.043	0.032	42.481	0.005	0.005	0.000	0.000	0.000	0.000
350	A	641	ARG	1	0.782	0.859	44.136	0.046	0.046	0.000	0.000	0.000	0.000
351	A	642	GLY	0	0.020	0.012	44.017	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	643	ALA	0	-0.043	-0.007	40.795	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	644	VAL	0	-0.052	-0.009	35.190	0.001	0.001	0.000	0.000	0.000	0.000
354	A	645	SER	0	0.016	-0.002	35.219	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	646	VAL	0	0.058	0.024	29.642	0.004	0.004	0.000	0.000	0.000	0.000
356	A	647	ARG	1	0.834	0.918	28.282	0.096	0.096	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:224:SER)