FMO DATABASE

FMODB ID: MNNVZ

Calculation Name: 4CBH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CBH

Chain ID: A

ChEMBL ID:

UniProt ID: P19712

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	333
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5214085.602129
FMO2-HF: Nuclear repulsion	5078896.076122
FMO2-HF: Total energy	-135189.526007
FMO2-MP2: Total energy	-135577.506594

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:202:SER)

Summations of interaction energy for fragment #1(A:202: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.
-20.723	-12.93	5.279	-6.259	-6.813	-0.023

Interaction energy analysis for fragmet #1(A:202:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.060 / q_NPA : 0.035

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	204	THR	0	-0.008	0.002	2.578	-5.566	-2.356	2.745	-2.601	-3.353	0.019
4	A	205	ASP	-1	-0.821	-0.914	2.265	-18.290	-13.945	2.535	-3.612	-3.269	-0.042
5	A	206	LEU	0	-0.031	-0.009	4.370	0.851	1.089	-0.001	-0.046	-0.191	0.000
6	A	207	THR	0	0.008	-0.013	5.909	0.633	0.633	0.000	0.000	0.000	0.000
7	A	208	GLU	-1	-0.897	-0.947	7.953	-0.372	-0.372	0.000	0.000	0.000	0.000
8	A	209	MET	0	-0.037	-0.008	6.731	0.310	0.310	0.000	0.000	0.000	0.000
9	A	210	VAL	0	0.021	-0.004	9.822	0.245	0.245	0.000	0.000	0.000	0.000
10	A	211	LYS	1	0.980	1.013	11.812	0.380	0.380	0.000	0.000	0.000	0.000
11	A	212	LYS	1	0.948	0.994	11.671	0.869	0.869	0.000	0.000	0.000	0.000
12	A	213	ILE	0	-0.033	-0.009	12.893	0.076	0.076	0.000	0.000	0.000	0.000
13	A	214	THR	0	-0.038	-0.058	15.653	0.095	0.095	0.000	0.000	0.000	0.000
14	A	215	THR	0	-0.072	-0.056	17.498	0.053	0.053	0.000	0.000	0.000	0.000
15	A	216	MET	0	-0.063	0.020	18.446	0.007	0.007	0.000	0.000	0.000	0.000
16	A	217	ASN	0	0.003	-0.001	20.839	0.022	0.022	0.000	0.000	0.000	0.000
17	A	218	ARG	1	0.792	0.871	24.332	0.169	0.169	0.000	0.000	0.000	0.000
18	A	219	GLY	0	0.030	0.011	26.570	0.011	0.011	0.000	0.000	0.000	0.000
19	A	220	GLU	-1	-0.858	-0.904	22.275	-0.315	-0.315	0.000	0.000	0.000	0.000
20	A	221	PHE	0	0.041	0.004	20.312	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	222	ARG	1	0.832	0.918	15.904	0.432	0.432	0.000	0.000	0.000	0.000
22	A	223	GLN	0	0.069	0.036	14.566	0.026	0.026	0.000	0.000	0.000	0.000
23	A	224	ILE	0	-0.034	-0.028	10.097	-0.087	-0.087	0.000	0.000	0.000	0.000
24	A	225	THR	0	0.027	0.008	11.297	0.127	0.127	0.000	0.000	0.000	0.000
25	A	226	LEU	0	-0.042	-0.021	6.097	-0.212	-0.212	0.000	0.000	0.000	0.000
26	A	227	ALA	0	0.050	0.042	8.538	0.208	0.208	0.000	0.000	0.000	0.000
27	A	228	THR	0	-0.060	-0.017	5.321	0.270	0.270	0.000	0.000	0.000	0.000
28	A	229	GLY	0	0.027	-0.001	5.622	-0.540	-0.540	0.000	0.000	0.000	0.000
29	A	230	ALA	0	-0.066	-0.035	7.692	0.082	0.082	0.000	0.000	0.000	0.000
30	A	231	GLY	0	0.092	0.047	6.787	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	232	LYS	1	0.790	0.860	8.840	0.459	0.459	0.000	0.000	0.000	0.000
32	A	233	THR	0	0.052	0.033	11.561	0.028	0.028	0.000	0.000	0.000	0.000
33	A	234	THR	0	0.008	-0.018	11.787	-0.034	-0.034	0.000	0.000	0.000	0.000
34	A	235	GLU	-1	-0.744	-0.873	9.272	-0.312	-0.312	0.000	0.000	0.000	0.000
35	A	236	LEU	0	0.049	0.046	9.406	0.021	0.021	0.000	0.000	0.000	0.000
36	A	237	PRO	0	0.022	0.004	11.171	0.069	0.069	0.000	0.000	0.000	0.000
37	A	238	ARG	1	0.787	0.894	10.337	0.474	0.474	0.000	0.000	0.000	0.000
38	A	239	SER	0	-0.006	-0.029	10.901	0.069	0.069	0.000	0.000	0.000	0.000
39	A	240	VAL	0	0.023	0.017	13.175	0.058	0.058	0.000	0.000	0.000	0.000
40	A	241	ILE	0	-0.022	-0.012	15.414	0.056	0.056	0.000	0.000	0.000	0.000
41	A	242	GLU	-1	-0.905	-0.954	15.046	-0.149	-0.149	0.000	0.000	0.000	0.000
42	A	243	GLU	-1	-0.957	-0.948	15.794	-0.172	-0.172	0.000	0.000	0.000	0.000
43	A	244	ILE	0	-0.039	-0.020	17.881	0.036	0.036	0.000	0.000	0.000	0.000
44	A	245	GLY	0	0.016	0.013	20.885	0.031	0.031	0.000	0.000	0.000	0.000
45	A	246	ARG	1	0.915	0.933	18.792	0.100	0.100	0.000	0.000	0.000	0.000
46	A	247	HIS	0	-0.003	0.000	23.475	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	248	LYS	1	0.862	0.952	23.503	0.178	0.178	0.000	0.000	0.000	0.000
48	A	249	ARG	1	0.951	1.005	24.609	0.145	0.145	0.000	0.000	0.000	0.000
49	A	250	VAL	0	-0.029	-0.017	18.634	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	251	LEU	0	0.000	0.020	22.158	0.014	0.014	0.000	0.000	0.000	0.000
51	A	252	VAL	0	-0.014	-0.014	17.850	-0.037	-0.037	0.000	0.000	0.000	0.000
52	A	253	LEU	0	-0.012	0.000	20.642	0.031	0.031	0.000	0.000	0.000	0.000
53	A	254	ILE	0	0.006	-0.007	19.884	-0.027	-0.027	0.000	0.000	0.000	0.000
54	A	255	PRO	0	0.003	0.003	21.864	0.026	0.026	0.000	0.000	0.000	0.000
55	A	256	LEU	0	0.048	0.031	24.539	0.018	0.018	0.000	0.000	0.000	0.000
56	A	257	ARG	1	0.966	0.962	25.422	0.099	0.099	0.000	0.000	0.000	0.000
57	A	258	ALA	0	0.025	0.011	27.184	0.000	0.000	0.000	0.000	0.000	0.000
58	A	259	ALA	0	0.050	0.028	21.823	0.004	0.004	0.000	0.000	0.000	0.000
59	A	260	ALA	0	0.006	0.007	22.266	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	261	GLU	-1	-0.857	-0.936	23.529	-0.103	-0.103	0.000	0.000	0.000	0.000
61	A	262	SER	0	-0.005	0.000	22.175	0.007	0.007	0.000	0.000	0.000	0.000
62	A	263	VAL	0	0.021	0.009	17.641	0.002	0.002	0.000	0.000	0.000	0.000
63	A	264	TYR	0	-0.037	-0.020	20.155	0.003	0.003	0.000	0.000	0.000	0.000
64	A	265	GLN	0	-0.017	-0.008	22.644	0.011	0.011	0.000	0.000	0.000	0.000
65	A	266	TYR	0	0.067	0.040	14.283	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	267	MET	0	-0.056	-0.024	14.757	0.012	0.012	0.000	0.000	0.000	0.000
67	A	268	ARG	1	0.891	0.951	18.853	0.100	0.100	0.000	0.000	0.000	0.000
68	A	269	GLN	0	-0.047	-0.011	21.437	0.009	0.009	0.000	0.000	0.000	0.000
69	A	270	LYS	1	0.863	0.937	11.847	0.187	0.187	0.000	0.000	0.000	0.000
70	A	271	HIS	1	0.792	0.884	13.604	0.233	0.233	0.000	0.000	0.000	0.000
71	A	272	PRO	0	0.098	0.049	18.959	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	273	SER	0	-0.016	-0.002	19.871	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	274	ILE	0	-0.078	-0.030	17.572	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	275	ALA	0	0.040	0.037	21.871	0.008	0.008	0.000	0.000	0.000	0.000
75	A	276	PHE	0	0.048	0.022	18.409	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	277	ASN	0	-0.069	-0.046	24.263	0.011	0.011	0.000	0.000	0.000	0.000
77	A	278	LEU	0	0.048	0.041	25.430	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	279	ARG	1	0.752	0.861	27.558	0.139	0.139	0.000	0.000	0.000	0.000
79	A	280	ILE	0	0.036	0.003	28.025	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	281	GLY	0	-0.022	-0.004	30.716	0.005	0.005	0.000	0.000	0.000	0.000
81	A	282	GLU	-1	-0.825	-0.914	34.502	-0.084	-0.084	0.000	0.000	0.000	0.000
82	A	283	MET	0	-0.008	-0.008	35.470	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	284	LYS	1	0.909	0.960	33.591	0.102	0.102	0.000	0.000	0.000	0.000
84	A	285	GLU	-1	-0.903	-0.971	35.776	-0.093	-0.093	0.000	0.000	0.000	0.000
85	A	286	GLY	0	-0.004	0.001	37.365	0.003	0.003	0.000	0.000	0.000	0.000
86	A	287	ASP	-1	-0.853	-0.919	31.235	-0.125	-0.125	0.000	0.000	0.000	0.000
87	A	288	MET	0	0.022	0.015	31.920	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	289	ALA	0	-0.091	-0.045	29.391	0.002	0.002	0.000	0.000	0.000	0.000
89	A	290	THR	0	0.027	-0.014	27.440	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	291	GLY	0	0.036	0.047	23.898	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	292	ILE	0	-0.018	0.000	17.728	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	293	THR	0	-0.018	-0.020	21.919	0.029	0.029	0.000	0.000	0.000	0.000
93	A	294	TYR	0	0.037	0.009	16.996	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	295	ALA	0	0.017	0.003	23.390	0.026	0.026	0.000	0.000	0.000	0.000
95	A	296	SER	0	0.032	0.027	24.684	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	297	TYR	0	0.043	0.001	21.701	0.006	0.006	0.000	0.000	0.000	0.000
97	A	298	GLY	0	0.060	0.017	27.954	0.007	0.007	0.000	0.000	0.000	0.000
98	A	299	TYR	0	-0.049	0.010	29.965	0.011	0.011	0.000	0.000	0.000	0.000
99	A	300	PHE	0	0.054	-0.007	27.523	0.006	0.006	0.000	0.000	0.000	0.000
100	A	301	CYS	0	-0.048	-0.001	31.862	0.002	0.002	0.000	0.000	0.000	0.000
101	A	302	GLN	0	-0.052	-0.010	34.396	0.012	0.012	0.000	0.000	0.000	0.000
102	A	303	MET	0	-0.060	-0.023	33.257	0.005	0.005	0.000	0.000	0.000	0.000
103	A	304	SER	0	0.050	0.032	37.313	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	305	GLN	0	0.060	0.018	34.486	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	306	PRO	0	-0.028	-0.020	36.766	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	307	LYS	1	0.924	0.972	37.661	0.092	0.092	0.000	0.000	0.000	0.000
107	A	308	LEU	0	0.010	0.006	31.267	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	309	ARG	1	0.893	0.949	32.762	0.119	0.119	0.000	0.000	0.000	0.000
109	A	310	ALA	0	-0.021	-0.010	33.077	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	311	ALA	0	-0.003	0.001	32.060	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	312	MET	0	-0.041	-0.024	27.618	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	313	VAL	0	0.002	-0.008	28.347	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	314	GLU	-1	-0.916	-0.954	29.808	-0.130	-0.130	0.000	0.000	0.000	0.000
114	A	315	TYR	0	-0.045	-0.014	24.701	0.002	0.002	0.000	0.000	0.000	0.000
115	A	316	SER	0	-0.095	-0.051	23.101	0.003	0.003	0.000	0.000	0.000	0.000
116	A	317	PHE	0	0.020	-0.001	19.090	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	318	ILE	0	0.023	0.018	21.517	0.015	0.015	0.000	0.000	0.000	0.000
118	A	319	PHE	0	0.008	-0.007	14.514	-0.029	-0.029	0.000	0.000	0.000	0.000
119	A	320	LEU	0	0.022	0.011	19.019	0.036	0.036	0.000	0.000	0.000	0.000
120	A	321	ASP	-1	-0.768	-0.890	16.102	-0.511	-0.511	0.000	0.000	0.000	0.000
121	A	322	GLU	-1	-0.930	-1.015	17.411	-0.233	-0.233	0.000	0.000	0.000	0.000
122	A	323	TYR	0	0.025	0.027	17.145	0.055	0.055	0.000	0.000	0.000	0.000
123	A	324	HIS	0	0.022	0.063	17.784	-0.038	-0.038	0.000	0.000	0.000	0.000
124	A	325	CYS	0	-0.091	-0.029	21.717	0.021	0.021	0.000	0.000	0.000	0.000
125	A	326	ALA	0	0.038	0.020	24.067	0.021	0.021	0.000	0.000	0.000	0.000
126	A	327	THR	0	0.028	0.019	26.399	0.009	0.009	0.000	0.000	0.000	0.000
127	A	328	PRO	0	0.065	0.034	28.893	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	329	GLU	-1	-0.828	-0.911	30.037	-0.138	-0.138	0.000	0.000	0.000	0.000
129	A	330	GLN	0	-0.053	-0.022	22.552	0.010	0.010	0.000	0.000	0.000	0.000
130	A	331	LEU	0	0.007	-0.006	27.643	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	332	ALA	0	0.011	0.021	29.513	0.001	0.001	0.000	0.000	0.000	0.000
132	A	333	ILE	0	-0.052	-0.031	27.632	0.000	0.000	0.000	0.000	0.000	0.000
133	A	334	MET	0	-0.033	-0.013	23.504	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	335	GLY	0	0.074	0.048	27.768	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	336	LYS	1	0.857	0.919	31.082	0.131	0.131	0.000	0.000	0.000	0.000
136	A	337	ILE	0	-0.015	-0.033	25.535	0.005	0.005	0.000	0.000	0.000	0.000
137	A	338	HIS	0	-0.045	-0.028	27.714	0.005	0.005	0.000	0.000	0.000	0.000
138	A	339	ARG	1	0.923	0.967	29.830	0.132	0.132	0.000	0.000	0.000	0.000
139	A	340	PHE	0	-0.010	0.014	30.310	0.008	0.008	0.000	0.000	0.000	0.000
140	A	341	SER	0	0.055	0.022	27.580	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	342	GLU	-1	-0.851	-0.920	27.945	-0.167	-0.167	0.000	0.000	0.000	0.000
142	A	343	ASN	0	-0.039	-0.027	30.095	0.007	0.007	0.000	0.000	0.000	0.000
143	A	344	LEU	0	-0.003	0.009	25.825	0.001	0.001	0.000	0.000	0.000	0.000
144	A	345	ARG	1	0.888	0.969	21.472	0.249	0.249	0.000	0.000	0.000	0.000
145	A	346	VAL	0	0.010	0.003	21.203	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	347	VAL	0	0.006	-0.006	14.728	-0.029	-0.029	0.000	0.000	0.000	0.000
147	A	348	ALA	0	0.022	0.042	17.766	0.023	0.023	0.000	0.000	0.000	0.000
148	A	349	MET	0	-0.036	-0.010	13.306	-0.115	-0.115	0.000	0.000	0.000	0.000
149	A	350	THR	0	0.016	-0.008	13.840	0.103	0.103	0.000	0.000	0.000	0.000
150	A	351	ALA	0	0.021	0.013	12.251	-0.152	-0.152	0.000	0.000	0.000	0.000
151	A	471	LEU	0	-0.018	-0.025	33.451	0.000	0.000	0.000	0.000	0.000	0.000
152	A	472	LYS	1	0.883	0.954	29.658	0.121	0.121	0.000	0.000	0.000	0.000
153	A	473	CYS	0	-0.024	-0.023	34.663	0.002	0.002	0.000	0.000	0.000	0.000
154	A	474	GLU	-1	-0.884	-0.958	32.423	-0.112	-0.112	0.000	0.000	0.000	0.000
155	A	475	LYS	1	0.891	0.967	35.910	0.086	0.086	0.000	0.000	0.000	0.000
156	A	476	ARG	1	0.900	0.948	33.095	0.104	0.104	0.000	0.000	0.000	0.000
157	A	477	ILE	0	0.017	-0.002	38.289	0.003	0.003	0.000	0.000	0.000	0.000
158	A	478	ARG	1	0.832	0.935	40.573	0.063	0.063	0.000	0.000	0.000	0.000
159	A	479	LEU	0	0.017	0.003	40.729	0.001	0.001	0.000	0.000	0.000	0.000
160	A	480	SER	0	-0.049	-0.016	44.822	0.002	0.002	0.000	0.000	0.000	0.000
161	A	481	PRO	0	0.010	-0.013	48.278	0.000	0.000	0.000	0.000	0.000	0.000
162	A	482	LYS	1	0.886	0.958	51.034	0.053	0.053	0.000	0.000	0.000	0.000
163	A	483	MET	0	-0.025	0.013	51.857	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	484	PRO	0	0.005	0.021	50.209	0.002	0.002	0.000	0.000	0.000	0.000
165	A	485	PHE	0	-0.021	-0.011	48.192	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	486	ILE	0	-0.017	-0.002	43.413	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	487	VAL	0	0.039	0.027	45.100	0.003	0.003	0.000	0.000	0.000	0.000
168	A	488	THR	0	-0.072	-0.045	41.591	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	489	GLY	0	0.108	0.042	41.699	0.005	0.005	0.000	0.000	0.000	0.000
170	A	490	LEU	0	-0.045	-0.014	38.617	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	491	LYS	1	0.915	0.960	38.672	0.077	0.077	0.000	0.000	0.000	0.000
172	A	492	ARG	1	0.992	0.988	38.001	0.055	0.055	0.000	0.000	0.000	0.000
173	A	493	MET	0	-0.047	0.011	33.407	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	494	ALA	0	0.055	0.019	31.394	0.003	0.003	0.000	0.000	0.000	0.000
175	A	495	VAL	0	0.008	-0.007	28.204	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	496	THR	0	0.011	0.019	23.524	0.001	0.001	0.000	0.000	0.000	0.000
177	A	526	LYS	1	0.829	0.888	25.806	0.170	0.170	0.000	0.000	0.000	0.000
178	A	527	ASP	-1	-0.931	-0.949	27.657	-0.131	-0.131	0.000	0.000	0.000	0.000
179	A	528	TYR	0	-0.010	-0.059	28.379	0.007	0.007	0.000	0.000	0.000	0.000
180	A	529	HIS	0	0.036	0.031	31.065	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	530	TYR	0	0.035	0.013	34.718	0.005	0.005	0.000	0.000	0.000	0.000
182	A	531	ASP	-1	-0.779	-0.903	31.124	-0.135	-0.135	0.000	0.000	0.000	0.000
183	A	532	LEU	0	0.002	-0.010	32.685	0.000	0.000	0.000	0.000	0.000	0.000
184	A	533	LEU	0	-0.016	0.003	34.271	0.002	0.002	0.000	0.000	0.000	0.000
185	A	534	GLN	0	-0.015	-0.019	36.011	0.005	0.005	0.000	0.000	0.000	0.000
186	A	535	ALA	0	-0.006	-0.006	33.531	0.002	0.002	0.000	0.000	0.000	0.000
187	A	536	GLN	0	0.052	0.042	35.424	0.005	0.005	0.000	0.000	0.000	0.000
188	A	537	ARG	1	0.957	0.982	38.524	0.089	0.089	0.000	0.000	0.000	0.000
189	A	538	TYR	0	-0.098	-0.080	34.618	0.005	0.005	0.000	0.000	0.000	0.000
190	A	539	GLY	0	0.012	0.006	37.908	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	540	ILE	0	-0.004	0.015	39.578	0.003	0.003	0.000	0.000	0.000	0.000
192	A	541	GLU	-1	-0.949	-0.974	42.802	-0.073	-0.073	0.000	0.000	0.000	0.000
193	A	542	ASP	-1	-0.882	-0.950	39.397	-0.104	-0.104	0.000	0.000	0.000	0.000
194	A	543	GLY	0	0.027	0.030	42.566	0.000	0.000	0.000	0.000	0.000	0.000
195	A	544	ILE	0	-0.098	-0.059	37.229	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	545	ASN	0	0.018	0.005	39.677	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	546	ILE	0	0.017	-0.001	34.331	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	547	THR	0	0.008	-0.012	35.016	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	548	LYS	1	0.917	0.978	35.400	0.108	0.108	0.000	0.000	0.000	0.000
200	A	549	SER	0	-0.048	-0.028	33.765	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	550	PHE	0	-0.010	0.001	28.459	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	551	ARG	1	0.877	0.911	30.786	0.117	0.117	0.000	0.000	0.000	0.000
203	A	552	GLU	-1	-0.965	-0.992	31.857	-0.141	-0.141	0.000	0.000	0.000	0.000
204	A	553	MET	0	-0.008	0.013	26.706	-0.016	-0.016	0.000	0.000	0.000	0.000
205	A	554	ASN	0	-0.020	-0.037	26.402	-0.038	-0.038	0.000	0.000	0.000	0.000
206	A	555	TYR	0	-0.028	0.007	27.250	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	556	ASP	-1	-0.836	-0.898	27.027	-0.211	-0.211	0.000	0.000	0.000	0.000
208	A	557	TRP	0	-0.095	-0.080	23.162	-0.024	-0.024	0.000	0.000	0.000	0.000
209	A	558	SER	0	-0.033	-0.004	22.372	-0.029	-0.029	0.000	0.000	0.000	0.000
210	A	559	LEU	0	-0.053	-0.034	20.248	-0.031	-0.031	0.000	0.000	0.000	0.000
211	A	560	TYR	0	-0.100	-0.091	22.646	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	561	GLU	-1	-0.880	-0.918	25.422	-0.209	-0.209	0.000	0.000	0.000	0.000
213	A	562	GLU	-1	-0.854	-0.922	27.684	-0.165	-0.165	0.000	0.000	0.000	0.000
214	A	563	ASP	-1	-0.887	-0.923	31.284	-0.110	-0.110	0.000	0.000	0.000	0.000
215	A	564	SER	0	0.057	-0.004	34.777	0.001	0.001	0.000	0.000	0.000	0.000
216	A	565	LEU	0	-0.007	0.034	36.840	0.003	0.003	0.000	0.000	0.000	0.000
217	A	566	MET	0	0.028	0.018	36.900	0.005	0.005	0.000	0.000	0.000	0.000
218	A	567	ILE	0	0.016	0.003	33.274	0.003	0.003	0.000	0.000	0.000	0.000
219	A	568	THR	0	-0.008	-0.024	37.355	0.003	0.003	0.000	0.000	0.000	0.000
220	A	569	GLN	0	0.006	-0.012	40.646	0.001	0.001	0.000	0.000	0.000	0.000
221	A	570	LEU	0	0.026	0.005	36.918	0.004	0.004	0.000	0.000	0.000	0.000
222	A	571	GLU	-1	-0.799	-0.883	38.833	-0.114	-0.114	0.000	0.000	0.000	0.000
223	A	572	ILE	0	-0.024	-0.009	41.096	0.003	0.003	0.000	0.000	0.000	0.000
224	A	573	LEU	0	0.025	0.010	43.741	0.003	0.003	0.000	0.000	0.000	0.000
225	A	574	ASN	0	0.015	0.022	39.555	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	575	ASN	0	0.011	0.004	43.049	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	576	LEU	0	0.018	0.028	45.467	0.002	0.002	0.000	0.000	0.000	0.000
228	A	577	LEU	0	-0.024	0.007	42.777	0.002	0.002	0.000	0.000	0.000	0.000
229	A	578	ILE	0	-0.067	-0.025	43.176	0.002	0.002	0.000	0.000	0.000	0.000
230	A	579	SER	0	-0.067	-0.037	46.613	0.002	0.002	0.000	0.000	0.000	0.000
231	A	580	GLU	-1	-0.957	-0.968	49.869	-0.055	-0.055	0.000	0.000	0.000	0.000
232	A	581	GLU	-1	-0.988	-0.985	50.234	-0.063	-0.063	0.000	0.000	0.000	0.000
233	A	582	LEU	0	0.043	0.012	47.829	0.002	0.002	0.000	0.000	0.000	0.000
234	A	583	PRO	0	0.053	0.022	50.908	0.001	0.001	0.000	0.000	0.000	0.000
235	A	584	MET	0	0.029	-0.006	52.708	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	585	ALA	0	-0.029	-0.006	53.218	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	586	VAL	0	0.061	0.028	50.032	0.000	0.000	0.000	0.000	0.000	0.000
238	A	587	LYS	1	0.959	0.986	48.203	0.063	0.063	0.000	0.000	0.000	0.000
239	A	588	ASN	0	-0.036	-0.031	48.600	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	589	ILE	0	0.023	0.019	50.111	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	590	MET	0	-0.014	0.028	44.694	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	591	ALA	0	-0.061	-0.020	45.281	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	592	ARG	1	0.876	0.936	45.752	0.055	0.055	0.000	0.000	0.000	0.000
244	A	593	THR	0	-0.054	-0.026	47.274	0.000	0.000	0.000	0.000	0.000	0.000
245	A	594	ASP	-1	-0.846	-0.911	45.156	-0.058	-0.058	0.000	0.000	0.000	0.000
246	A	595	HIS	0	0.030	0.011	45.273	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	596	PRO	0	-0.012	-0.005	42.351	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	597	GLU	-1	-0.762	-0.832	41.281	-0.085	-0.085	0.000	0.000	0.000	0.000
249	A	598	PRO	0	0.016	-0.002	42.166	0.001	0.001	0.000	0.000	0.000	0.000
250	A	599	ILE	0	-0.010	0.000	40.894	0.002	0.002	0.000	0.000	0.000	0.000
251	A	600	GLN	0	-0.041	-0.016	44.200	0.000	0.000	0.000	0.000	0.000	0.000
252	A	601	LEU	0	-0.032	-0.023	46.821	0.002	0.002	0.000	0.000	0.000	0.000
253	A	602	ALA	0	0.011	-0.003	46.147	0.002	0.002	0.000	0.000	0.000	0.000
254	A	603	TYR	0	-0.043	-0.054	42.505	0.002	0.002	0.000	0.000	0.000	0.000
255	A	604	ASN	0	0.071	0.029	48.527	0.001	0.001	0.000	0.000	0.000	0.000
256	A	605	SER	0	-0.045	-0.005	51.300	0.003	0.003	0.000	0.000	0.000	0.000
257	A	606	TYR	0	-0.016	-0.014	49.224	0.002	0.002	0.000	0.000	0.000	0.000
258	A	607	GLU	-1	-0.818	-0.918	54.124	-0.050	-0.050	0.000	0.000	0.000	0.000
259	A	608	THR	0	-0.038	-0.032	55.846	0.003	0.003	0.000	0.000	0.000	0.000
260	A	609	GLN	0	0.012	0.004	55.566	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	610	VAL	0	-0.033	-0.015	56.684	0.000	0.000	0.000	0.000	0.000	0.000
262	A	611	PRO	0	-0.002	0.010	53.283	0.000	0.000	0.000	0.000	0.000	0.000
263	A	612	VAL	0	0.004	-0.003	54.871	0.002	0.002	0.000	0.000	0.000	0.000
264	A	613	LEU	0	-0.044	-0.022	54.133	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	614	PHE	0	0.056	0.015	53.808	0.002	0.002	0.000	0.000	0.000	0.000
266	A	615	PRO	0	-0.027	0.002	54.920	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	616	LYS	1	0.915	0.950	50.275	0.045	0.045	0.000	0.000	0.000	0.000
268	A	617	ILE	0	0.049	0.054	51.841	0.002	0.002	0.000	0.000	0.000	0.000
269	A	618	ARG	1	0.905	0.958	51.550	0.035	0.035	0.000	0.000	0.000	0.000
270	A	619	ASN	0	-0.081	-0.049	51.821	0.001	0.001	0.000	0.000	0.000	0.000
271	A	620	GLY	0	0.065	0.021	51.812	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	621	GLU	-1	-0.954	-0.962	54.228	-0.032	-0.032	0.000	0.000	0.000	0.000
273	A	622	VAL	0	0.059	0.027	56.275	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	623	THR	0	-0.083	-0.057	56.268	0.002	0.002	0.000	0.000	0.000	0.000
275	A	624	ASP	-1	-0.890	-0.954	58.747	-0.032	-0.032	0.000	0.000	0.000	0.000
276	A	625	THR	0	-0.100	-0.045	54.984	0.000	0.000	0.000	0.000	0.000	0.000
277	A	626	TYR	0	0.049	0.012	55.397	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	627	ASP	-1	-0.874	-0.935	49.435	-0.050	-0.050	0.000	0.000	0.000	0.000
279	A	628	ASN	0	-0.057	-0.043	52.468	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	629	TYR	0	0.045	0.038	47.064	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	630	THR	0	-0.032	-0.036	49.444	0.001	0.001	0.000	0.000	0.000	0.000
282	A	631	PHE	0	-0.026	-0.052	50.460	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	632	LEU	0	0.013	0.018	50.556	0.000	0.000	0.000	0.000	0.000	0.000
284	A	633	ASN	0	-0.047	-0.023	54.284	0.002	0.002	0.000	0.000	0.000	0.000
285	A	634	ALA	0	0.028	0.031	55.808	0.000	0.000	0.000	0.000	0.000	0.000
286	A	635	ARG	1	0.832	0.922	57.946	0.042	0.042	0.000	0.000	0.000	0.000
287	A	636	LYS	1	0.941	0.973	58.954	0.034	0.034	0.000	0.000	0.000	0.000
288	A	637	LEU	0	0.016	0.002	57.986	0.000	0.000	0.000	0.000	0.000	0.000
289	A	638	GLY	0	-0.024	-0.004	60.275	0.001	0.001	0.000	0.000	0.000	0.000
290	A	639	ASP	-1	-0.857	-0.940	63.129	-0.034	-0.034	0.000	0.000	0.000	0.000
291	A	640	ASP	-1	-0.977	-0.967	63.740	-0.038	-0.038	0.000	0.000	0.000	0.000
292	A	641	VAL	0	0.038	0.024	57.923	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	642	PRO	0	-0.019	-0.001	56.246	0.000	0.000	0.000	0.000	0.000	0.000
294	A	643	PRO	0	0.032	0.017	57.213	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	644	TYR	0	-0.012	-0.021	52.134	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	645	VAL	0	0.049	0.019	48.842	0.000	0.000	0.000	0.000	0.000	0.000
297	A	646	TYR	0	-0.065	-0.081	42.647	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	647	ALA	0	0.032	0.023	48.134	0.002	0.002	0.000	0.000	0.000	0.000
299	A	648	THR	0	0.014	0.017	46.389	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	649	GLU	-1	-0.848	-0.955	44.952	-0.065	-0.065	0.000	0.000	0.000	0.000
301	A	650	ASP	-1	-0.886	-0.944	47.638	-0.053	-0.053	0.000	0.000	0.000	0.000
302	A	651	GLU	-1	-0.890	-0.949	50.118	-0.056	-0.056	0.000	0.000	0.000	0.000
303	A	652	ASP	-1	-0.822	-0.925	50.688	-0.053	-0.053	0.000	0.000	0.000	0.000
304	A	653	LEU	0	-0.011	0.000	51.020	0.002	0.002	0.000	0.000	0.000	0.000
305	A	654	ALA	0	-0.001	-0.002	53.263	0.002	0.002	0.000	0.000	0.000	0.000
306	A	655	VAL	0	-0.008	-0.005	55.757	0.002	0.002	0.000	0.000	0.000	0.000
307	A	656	GLU	-1	-0.944	-0.967	55.792	-0.040	-0.040	0.000	0.000	0.000	0.000
308	A	657	LEU	0	-0.010	-0.012	55.537	0.002	0.002	0.000	0.000	0.000	0.000
309	A	658	LEU	0	-0.092	-0.050	58.986	0.002	0.002	0.000	0.000	0.000	0.000
310	A	659	GLY	0	-0.037	0.001	61.137	0.001	0.001	0.000	0.000	0.000	0.000
311	A	660	LEU	0	-0.078	-0.028	60.582	0.000	0.000	0.000	0.000	0.000	0.000
312	A	661	ASP	-1	-0.888	-0.949	59.866	-0.041	-0.041	0.000	0.000	0.000	0.000
313	A	662	TRP	0	-0.074	-0.063	53.171	0.000	0.000	0.000	0.000	0.000	0.000
314	A	663	PRO	0	-0.007	0.000	58.103	0.000	0.000	0.000	0.000	0.000	0.000
315	A	664	ASP	-1	-0.939	-0.971	57.901	-0.048	-0.048	0.000	0.000	0.000	0.000
316	A	665	PRO	0	-0.096	-0.074	55.497	0.000	0.000	0.000	0.000	0.000	0.000
317	A	666	GLY	0	0.050	0.027	57.851	0.002	0.002	0.000	0.000	0.000	0.000
318	A	667	ASN	0	-0.059	-0.037	56.737	0.000	0.000	0.000	0.000	0.000	0.000
319	A	668	GLN	0	0.050	0.002	55.734	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	669	GLY	0	0.030	0.025	54.736	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	670	THR	0	0.020	0.025	53.397	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	671	VAL	0	0.006	0.004	54.143	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	672	GLU	-1	-0.890	-0.950	52.665	-0.063	-0.063	0.000	0.000	0.000	0.000
324	A	673	ALA	0	-0.009	0.006	49.692	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	674	GLY	0	0.061	0.030	50.357	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	675	ARG	1	0.838	0.909	52.293	0.062	0.062	0.000	0.000	0.000	0.000
327	A	676	ALA	0	-0.014	0.004	48.916	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	677	LEU	0	-0.005	-0.006	45.986	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	678	LYS	1	0.944	0.964	48.359	0.054	0.054	0.000	0.000	0.000	0.000
330	A	679	GLN	0	-0.077	-0.038	49.723	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	680	VAL	0	-0.005	-0.002	44.215	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	681	VAL	0	-0.034	-0.002	46.015	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	682	GLY	0	-0.037	-0.004	47.315	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:202:SER)