FMO DATABASE

FMODB ID: M9MYZ

Calculation Name: 1VYH-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VYH

Chain ID: C

ChEMBL ID:

UniProt ID: P63005

Base Structure: X-ray

Registration Date: 2023-09-26

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	310
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4895278.054368
FMO2-HF: Nuclear repulsion	4769300.604238
FMO2-HF: Total energy	-125977.45013
FMO2-MP2: Total energy	-126336.739417

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(C:92:LYS)

Summations of interaction energy for fragment #1(C:92: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.
-39.098	-33.124	1.988	-3.146	-4.815	-0.029

Interaction energy analysis for fragmet #1(C:92:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.941 / q_NPA : 0.954

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	C	94	TRP	0	-0.031	-0.036	2.608	-31.973	-26.945	1.986	-2.948	-4.066	-0.028
4	C	95	ILE	0	-0.034	-0.002	5.154	6.848	6.959	-0.001	-0.008	-0.102	0.000
5	C	96	PRO	0	0.028	-0.001	8.361	-0.074	-0.074	0.000	0.000	0.000	0.000
6	C	97	ARG	1	0.899	0.941	10.265	22.719	22.719	0.000	0.000	0.000	0.000
7	C	98	PRO	0	0.010	0.001	12.823	0.513	0.513	0.000	0.000	0.000	0.000
8	C	99	PRO	0	0.023	0.040	16.104	0.034	0.034	0.000	0.000	0.000	0.000
9	C	100	GLU	-1	-0.825	-0.908	17.691	-14.331	-14.331	0.000	0.000	0.000	0.000
10	C	101	LYS	1	0.795	0.861	15.524	19.978	19.978	0.000	0.000	0.000	0.000
11	C	102	TYR	0	0.039	0.019	16.769	0.632	0.632	0.000	0.000	0.000	0.000
12	C	103	ALA	0	-0.038	-0.005	19.679	-0.401	-0.401	0.000	0.000	0.000	0.000
13	C	104	LEU	0	-0.014	0.012	19.742	0.588	0.588	0.000	0.000	0.000	0.000
14	C	105	SER	0	0.016	0.006	23.793	0.227	0.227	0.000	0.000	0.000	0.000
15	C	106	GLY	0	0.061	0.005	27.377	-0.044	-0.044	0.000	0.000	0.000	0.000
16	C	107	HIS	1	0.744	0.872	25.304	12.077	12.077	0.000	0.000	0.000	0.000
17	C	108	ARG	1	0.916	0.946	30.032	8.741	8.741	0.000	0.000	0.000	0.000
18	C	109	SER	0	0.051	0.022	31.531	0.354	0.354	0.000	0.000	0.000	0.000
19	C	110	PRO	0	-0.006	0.012	29.493	-0.418	-0.418	0.000	0.000	0.000	0.000
20	C	111	VAL	0	0.001	0.005	23.356	0.052	0.052	0.000	0.000	0.000	0.000
21	C	112	THR	0	-0.052	-0.047	25.923	0.004	0.004	0.000	0.000	0.000	0.000
22	C	113	ARG	1	0.850	0.908	21.065	13.028	13.028	0.000	0.000	0.000	0.000
23	C	114	VAL	0	-0.015	-0.006	17.713	0.441	0.441	0.000	0.000	0.000	0.000
24	C	115	ILE	0	-0.030	-0.005	16.883	-0.242	-0.242	0.000	0.000	0.000	0.000
25	C	116	PHE	0	0.047	0.030	11.395	0.190	0.190	0.000	0.000	0.000	0.000
26	C	117	HIS	0	-0.032	0.008	14.969	-0.338	-0.338	0.000	0.000	0.000	0.000
27	C	118	PRO	0	-0.045	-0.028	13.037	-1.421	-1.421	0.000	0.000	0.000	0.000
28	C	119	VAL	0	-0.047	-0.030	12.715	-1.144	-1.144	0.000	0.000	0.000	0.000
29	C	120	PHE	0	0.013	-0.004	14.184	-0.540	-0.540	0.000	0.000	0.000	0.000
30	C	121	SER	0	0.026	0.047	14.458	-0.680	-0.680	0.000	0.000	0.000	0.000
31	C	122	VAL	0	-0.031	-0.034	15.522	0.588	0.588	0.000	0.000	0.000	0.000
32	C	123	MET	0	-0.082	-0.046	15.882	-0.800	-0.800	0.000	0.000	0.000	0.000
33	C	124	VAL	0	-0.017	-0.012	17.753	1.037	1.037	0.000	0.000	0.000	0.000
34	C	125	SER	0	0.009	0.021	20.198	-0.235	-0.235	0.000	0.000	0.000	0.000
35	C	126	ALA	0	0.013	0.008	22.825	0.503	0.503	0.000	0.000	0.000	0.000
36	C	127	SER	0	0.050	0.025	25.958	-0.281	-0.281	0.000	0.000	0.000	0.000
37	C	128	GLU	-1	-0.884	-0.942	28.738	-9.704	-9.704	0.000	0.000	0.000	0.000
38	C	129	ASP	-1	-0.841	-0.892	31.163	-10.044	-10.044	0.000	0.000	0.000	0.000
39	C	130	ALA	0	-0.030	0.009	32.669	0.213	0.213	0.000	0.000	0.000	0.000
40	C	131	THR	0	-0.078	-0.076	30.058	0.204	0.204	0.000	0.000	0.000	0.000
41	C	132	ILE	0	0.035	0.029	25.403	-0.265	-0.265	0.000	0.000	0.000	0.000
42	C	133	LYS	1	0.875	0.922	25.859	11.144	11.144	0.000	0.000	0.000	0.000
43	C	134	VAL	0	-0.014	-0.009	22.024	-0.504	-0.504	0.000	0.000	0.000	0.000
44	C	135	TRP	0	0.075	0.008	20.249	0.795	0.795	0.000	0.000	0.000	0.000
45	C	136	ASP	-1	-0.769	-0.853	18.739	-17.547	-17.547	0.000	0.000	0.000	0.000
46	C	137	TYR	0	-0.027	-0.005	12.170	0.319	0.319	0.000	0.000	0.000	0.000
47	C	138	GLU	-1	-0.867	-0.920	13.377	-23.340	-23.340	0.000	0.000	0.000	0.000
48	C	139	THR	0	-0.062	-0.017	16.202	0.245	0.245	0.000	0.000	0.000	0.000
49	C	140	GLY	0	-0.022	-0.032	19.913	0.475	0.475	0.000	0.000	0.000	0.000
50	C	141	ASP	-1	-0.855	-0.931	21.416	-12.010	-12.010	0.000	0.000	0.000	0.000
51	C	142	PHE	0	-0.141	-0.055	24.268	-0.244	-0.244	0.000	0.000	0.000	0.000
52	C	143	GLU	-1	-0.833	-0.937	22.826	-13.361	-13.361	0.000	0.000	0.000	0.000
53	C	144	ARG	1	0.796	0.912	23.893	13.102	13.102	0.000	0.000	0.000	0.000
54	C	145	THR	0	-0.077	-0.041	27.507	-0.195	-0.195	0.000	0.000	0.000	0.000
55	C	146	LEU	0	0.045	0.029	26.853	0.224	0.224	0.000	0.000	0.000	0.000
56	C	147	LYS	1	0.958	0.967	30.586	8.970	8.970	0.000	0.000	0.000	0.000
57	C	148	GLY	0	0.053	0.015	33.921	0.027	0.027	0.000	0.000	0.000	0.000
58	C	149	HIS	1	0.765	0.868	31.004	9.913	9.913	0.000	0.000	0.000	0.000
59	C	150	THR	0	-0.014	-0.017	35.724	0.020	0.020	0.000	0.000	0.000	0.000
60	C	151	ASP	-1	-0.892	-0.939	37.009	-8.320	-8.320	0.000	0.000	0.000	0.000
61	C	152	SER	0	0.019	-0.008	32.780	-0.144	-0.144	0.000	0.000	0.000	0.000
62	C	153	VAL	0	-0.066	-0.014	28.059	0.052	0.052	0.000	0.000	0.000	0.000
63	C	154	GLN	0	0.029	0.018	28.438	-0.195	-0.195	0.000	0.000	0.000	0.000
64	C	155	ASP	-1	-0.804	-0.856	23.556	-13.881	-13.881	0.000	0.000	0.000	0.000
65	C	156	ILE	0	-0.014	-0.012	21.515	0.533	0.533	0.000	0.000	0.000	0.000
66	C	157	SER	0	0.039	0.032	20.806	-0.547	-0.547	0.000	0.000	0.000	0.000
67	C	158	PHE	0	0.003	0.018	18.269	0.659	0.659	0.000	0.000	0.000	0.000
68	C	159	ASP	-1	-0.741	-0.851	19.904	-14.441	-14.441	0.000	0.000	0.000	0.000
69	C	160	HIS	0	-0.010	-0.006	15.027	0.060	0.060	0.000	0.000	0.000	0.000
70	C	161	SER	0	0.003	-0.021	17.191	-0.753	-0.753	0.000	0.000	0.000	0.000
71	C	162	GLY	0	-0.005	0.017	18.711	-0.264	-0.264	0.000	0.000	0.000	0.000
72	C	163	LYS	1	0.902	0.937	19.508	12.558	12.558	0.000	0.000	0.000	0.000
73	C	164	LEU	0	-0.040	-0.012	23.004	0.696	0.696	0.000	0.000	0.000	0.000
74	C	165	LEU	0	0.013	0.010	22.040	-0.567	-0.567	0.000	0.000	0.000	0.000
75	C	166	ALA	0	0.022	0.024	24.477	0.618	0.618	0.000	0.000	0.000	0.000
76	C	167	SER	0	-0.041	-0.008	25.565	-0.238	-0.238	0.000	0.000	0.000	0.000
77	C	168	CYS	0	-0.032	-0.011	27.992	0.276	0.276	0.000	0.000	0.000	0.000
78	C	169	SER	0	0.000	-0.035	30.094	-0.161	-0.161	0.000	0.000	0.000	0.000
79	C	170	ALA	0	0.028	0.022	33.046	0.070	0.070	0.000	0.000	0.000	0.000
80	C	171	ASP	-1	-0.695	-0.800	36.041	-8.810	-8.810	0.000	0.000	0.000	0.000
81	C	172	MET	0	-0.076	-0.024	36.414	0.221	0.221	0.000	0.000	0.000	0.000
82	C	173	THR	0	-0.056	-0.045	34.952	0.145	0.145	0.000	0.000	0.000	0.000
83	C	174	ILE	0	-0.004	-0.010	30.189	-0.267	-0.267	0.000	0.000	0.000	0.000
84	C	175	LYS	1	0.834	0.922	31.860	8.924	8.924	0.000	0.000	0.000	0.000
85	C	176	LEU	0	0.034	0.021	28.039	-0.406	-0.406	0.000	0.000	0.000	0.000
86	C	177	TRP	0	-0.021	-0.036	27.494	0.520	0.520	0.000	0.000	0.000	0.000
87	C	178	ASP	-1	-0.765	-0.881	27.373	-11.263	-11.263	0.000	0.000	0.000	0.000
88	C	179	PHE	0	-0.012	-0.020	21.714	0.049	0.049	0.000	0.000	0.000	0.000
89	C	180	GLN	0	-0.097	-0.057	25.294	-0.379	-0.379	0.000	0.000	0.000	0.000
90	C	181	GLY	0	-0.021	0.001	27.106	0.134	0.134	0.000	0.000	0.000	0.000
91	C	182	PHE	0	-0.046	-0.023	28.119	-0.095	-0.095	0.000	0.000	0.000	0.000
92	C	183	GLU	-1	-0.840	-0.916	30.815	-9.114	-9.114	0.000	0.000	0.000	0.000
93	C	184	CYS	0	-0.054	-0.027	31.623	-0.310	-0.310	0.000	0.000	0.000	0.000
94	C	185	ILE	0	-0.027	-0.002	29.933	0.220	0.220	0.000	0.000	0.000	0.000
95	C	186	ARG	1	0.959	0.986	33.335	9.436	9.436	0.000	0.000	0.000	0.000
96	C	187	THR	0	-0.024	-0.004	34.178	-0.283	-0.283	0.000	0.000	0.000	0.000
97	C	188	MET	0	-0.019	0.009	31.520	0.208	0.208	0.000	0.000	0.000	0.000
98	C	189	HIS	0	0.037	0.006	36.343	-0.109	-0.109	0.000	0.000	0.000	0.000
99	C	190	GLY	0	-0.006	-0.015	38.815	0.055	0.055	0.000	0.000	0.000	0.000
100	C	191	HIS	0	-0.097	-0.060	34.264	-0.086	-0.086	0.000	0.000	0.000	0.000
101	C	192	ASP	-1	-0.880	-0.920	38.684	-7.446	-7.446	0.000	0.000	0.000	0.000
102	C	193	HIS	0	-0.014	-0.032	39.126	-0.055	-0.055	0.000	0.000	0.000	0.000
103	C	194	ASN	0	-0.032	-0.042	33.979	-0.338	-0.338	0.000	0.000	0.000	0.000
104	C	195	VAL	0	0.043	0.047	31.550	-0.024	-0.024	0.000	0.000	0.000	0.000
105	C	196	SER	0	-0.015	0.002	30.108	-0.069	-0.069	0.000	0.000	0.000	0.000
106	C	197	SER	0	-0.094	-0.088	25.195	-0.515	-0.515	0.000	0.000	0.000	0.000
107	C	198	VAL	0	0.029	-0.012	25.440	0.474	0.474	0.000	0.000	0.000	0.000
108	C	199	SER	0	-0.015	-0.013	22.423	-0.604	-0.604	0.000	0.000	0.000	0.000
109	C	200	ILE	0	-0.016	0.004	22.359	0.700	0.700	0.000	0.000	0.000	0.000
110	C	201	MET	0	-0.031	-0.006	21.984	-0.403	-0.403	0.000	0.000	0.000	0.000
111	C	202	PRO	0	0.028	0.002	19.701	-0.006	-0.006	0.000	0.000	0.000	0.000
112	C	203	ASN	0	-0.058	-0.031	21.159	-0.404	-0.404	0.000	0.000	0.000	0.000
113	C	204	GLY	0	0.079	0.044	23.405	0.417	0.417	0.000	0.000	0.000	0.000
114	C	205	ASP	-1	-0.894	-0.933	24.588	-10.903	-10.903	0.000	0.000	0.000	0.000
115	C	206	HIS	0	-0.020	-0.041	27.156	0.458	0.458	0.000	0.000	0.000	0.000
116	C	207	ILE	0	-0.047	-0.019	26.770	-0.517	-0.517	0.000	0.000	0.000	0.000
117	C	208	VAL	0	0.007	0.007	26.124	0.469	0.469	0.000	0.000	0.000	0.000
118	C	209	SER	0	0.006	0.008	27.719	-0.167	-0.167	0.000	0.000	0.000	0.000
119	C	210	ALA	0	0.029	0.010	29.794	0.206	0.206	0.000	0.000	0.000	0.000
120	C	211	SER	0	0.070	0.026	31.547	-0.075	-0.075	0.000	0.000	0.000	0.000
121	C	212	ARG	1	0.951	0.968	34.458	8.301	8.301	0.000	0.000	0.000	0.000
122	C	213	ASP	-1	-0.819	-0.877	37.135	-8.229	-8.229	0.000	0.000	0.000	0.000
123	C	214	LYS	1	0.733	0.872	36.836	7.997	7.997	0.000	0.000	0.000	0.000
124	C	215	THR	0	-0.004	-0.008	36.311	0.039	0.039	0.000	0.000	0.000	0.000
125	C	216	ILE	0	0.034	0.025	30.669	-0.270	-0.270	0.000	0.000	0.000	0.000
126	C	217	LYS	1	0.898	0.961	32.879	8.575	8.575	0.000	0.000	0.000	0.000
127	C	218	MET	0	-0.012	-0.004	29.627	-0.481	-0.481	0.000	0.000	0.000	0.000
128	C	219	TRP	0	-0.002	-0.027	31.474	0.449	0.449	0.000	0.000	0.000	0.000
129	C	220	GLU	-1	-0.801	-0.867	31.338	-9.207	-9.207	0.000	0.000	0.000	0.000
130	C	221	VAL	0	-0.005	0.005	27.762	0.212	0.212	0.000	0.000	0.000	0.000
131	C	222	GLN	0	-0.040	-0.042	31.138	0.337	0.337	0.000	0.000	0.000	0.000
132	C	223	THR	0	-0.033	-0.049	33.599	0.163	0.163	0.000	0.000	0.000	0.000
133	C	224	GLY	0	-0.015	-0.020	35.001	0.209	0.209	0.000	0.000	0.000	0.000
134	C	225	TYR	0	0.002	0.022	36.000	0.181	0.181	0.000	0.000	0.000	0.000
135	C	226	CYS	0	0.000	0.001	35.943	-0.317	-0.317	0.000	0.000	0.000	0.000
136	C	227	VAL	0	-0.028	-0.013	35.114	0.221	0.221	0.000	0.000	0.000	0.000
137	C	228	LYS	1	0.839	0.905	33.798	9.250	9.250	0.000	0.000	0.000	0.000
138	C	229	THR	0	0.001	-0.014	35.759	-0.163	-0.163	0.000	0.000	0.000	0.000
139	C	230	PHE	0	-0.029	-0.012	31.870	0.182	0.182	0.000	0.000	0.000	0.000
140	C	231	THR	0	0.010	0.003	36.165	-0.039	-0.039	0.000	0.000	0.000	0.000
141	C	232	GLY	0	-0.012	-0.026	36.446	-0.028	-0.028	0.000	0.000	0.000	0.000
142	C	233	HIS	0	0.056	0.077	32.038	0.008	0.008	0.000	0.000	0.000	0.000
143	C	234	ARG	1	0.964	0.978	37.075	7.563	7.563	0.000	0.000	0.000	0.000
144	C	235	GLU	-1	-0.854	-0.946	37.715	-7.707	-7.707	0.000	0.000	0.000	0.000
145	C	236	TRP	0	-0.031	-0.005	33.460	-0.018	-0.018	0.000	0.000	0.000	0.000
146	C	237	VAL	0	-0.006	0.004	30.635	-0.115	-0.115	0.000	0.000	0.000	0.000
147	C	238	ARG	1	0.834	0.895	28.927	10.341	10.341	0.000	0.000	0.000	0.000
148	C	239	MET	0	-0.024	-0.001	20.928	-0.237	-0.237	0.000	0.000	0.000	0.000
149	C	240	VAL	0	0.032	0.017	25.803	0.337	0.337	0.000	0.000	0.000	0.000
150	C	241	ARG	1	0.837	0.909	20.034	13.921	13.921	0.000	0.000	0.000	0.000
151	C	242	PRO	0	0.070	0.037	21.266	0.389	0.389	0.000	0.000	0.000	0.000
152	C	243	ASN	0	-0.039	-0.011	20.312	-0.156	-0.156	0.000	0.000	0.000	0.000
153	C	244	GLN	0	-0.005	-0.012	15.533	-0.307	-0.307	0.000	0.000	0.000	0.000
154	C	245	ASP	-1	-0.801	-0.907	18.152	-14.946	-14.946	0.000	0.000	0.000	0.000
155	C	246	GLY	0	-0.059	-0.008	21.147	0.443	0.443	0.000	0.000	0.000	0.000
156	C	247	THR	0	-0.002	0.001	23.348	0.619	0.619	0.000	0.000	0.000	0.000
157	C	248	LEU	0	-0.031	-0.028	24.455	0.584	0.584	0.000	0.000	0.000	0.000
158	C	249	ILE	0	-0.005	-0.009	24.770	-0.390	-0.390	0.000	0.000	0.000	0.000
159	C	250	ALA	0	0.007	0.025	23.515	0.407	0.407	0.000	0.000	0.000	0.000
160	C	251	SER	0	0.022	-0.018	25.602	-0.193	-0.193	0.000	0.000	0.000	0.000
161	C	252	CYS	0	0.000	0.011	26.056	0.014	0.014	0.000	0.000	0.000	0.000
162	C	253	SER	0	0.022	-0.013	28.708	0.009	0.009	0.000	0.000	0.000	0.000
163	C	254	ASN	0	0.040	-0.005	31.980	-0.275	-0.275	0.000	0.000	0.000	0.000
164	C	255	ASP	-1	-0.840	-0.893	34.662	-9.007	-9.007	0.000	0.000	0.000	0.000
165	C	256	GLN	0	-0.015	-0.013	32.956	0.025	0.025	0.000	0.000	0.000	0.000
166	C	257	THR	0	-0.014	0.014	32.225	-0.085	-0.085	0.000	0.000	0.000	0.000
167	C	258	VAL	0	0.000	0.003	25.927	-0.230	-0.230	0.000	0.000	0.000	0.000
168	C	259	ARG	1	0.812	0.920	29.318	9.127	9.127	0.000	0.000	0.000	0.000
169	C	260	VAL	0	0.023	0.016	25.873	-0.389	-0.389	0.000	0.000	0.000	0.000
170	C	261	TRP	0	-0.029	-0.053	28.423	0.561	0.561	0.000	0.000	0.000	0.000
171	C	262	VAL	0	-0.021	-0.005	28.741	-0.477	-0.477	0.000	0.000	0.000	0.000
172	C	263	VAL	0	0.024	0.013	28.132	0.402	0.402	0.000	0.000	0.000	0.000
173	C	264	ALA	0	0.018	0.003	30.486	0.276	0.276	0.000	0.000	0.000	0.000
174	C	265	THR	0	0.026	-0.011	33.147	0.153	0.153	0.000	0.000	0.000	0.000
175	C	266	LYN	0	0.005	0.038	34.235	0.176	0.176	0.000	0.000	0.000	0.000
176	C	267	GLU	-1	-0.826	-0.883	34.070	-8.937	-8.937	0.000	0.000	0.000	0.000
177	C	268	CYS	0	-0.061	-0.059	32.659	-0.239	-0.239	0.000	0.000	0.000	0.000
178	C	269	LYS	1	0.907	0.959	29.965	9.931	9.931	0.000	0.000	0.000	0.000
179	C	270	ALA	0	0.035	0.026	29.321	0.118	0.118	0.000	0.000	0.000	0.000
180	C	271	GLU	-1	-0.760	-0.860	31.472	-8.723	-8.723	0.000	0.000	0.000	0.000
181	C	272	LEU	0	-0.022	-0.010	26.698	0.115	0.115	0.000	0.000	0.000	0.000
182	C	273	ARG	1	0.916	0.922	30.800	8.438	8.438	0.000	0.000	0.000	0.000
183	C	274	GLU	-1	-0.929	-0.941	31.825	-8.885	-8.885	0.000	0.000	0.000	0.000
184	C	275	HIS	0	-0.045	-0.018	27.184	-0.670	-0.670	0.000	0.000	0.000	0.000
185	C	276	ARG	1	0.931	0.965	31.820	9.074	9.074	0.000	0.000	0.000	0.000
186	C	277	HIS	0	0.036	0.022	33.040	0.125	0.125	0.000	0.000	0.000	0.000
187	C	278	VAL	0	-0.015	-0.008	31.409	-0.231	-0.231	0.000	0.000	0.000	0.000
188	C	279	VAL	0	-0.021	0.001	26.766	-0.255	-0.255	0.000	0.000	0.000	0.000
189	C	280	GLU	-1	-0.789	-0.881	26.492	-10.707	-10.707	0.000	0.000	0.000	0.000
190	C	281	CYS	0	-0.081	-0.031	21.683	-0.546	-0.546	0.000	0.000	0.000	0.000
191	C	282	ILE	0	0.030	-0.003	21.710	0.368	0.368	0.000	0.000	0.000	0.000
192	C	283	SER	0	-0.024	0.007	15.550	-0.470	-0.470	0.000	0.000	0.000	0.000
193	C	284	TRP	0	0.014	0.001	17.311	0.718	0.718	0.000	0.000	0.000	0.000
194	C	285	ALA	0	-0.013	-0.009	14.445	-1.214	-1.214	0.000	0.000	0.000	0.000
195	C	286	PRO	0	0.017	0.010	10.280	0.965	0.965	0.000	0.000	0.000	0.000
196	C	287	GLU	-1	-0.836	-0.884	7.431	-32.964	-32.964	0.000	0.000	0.000	0.000
197	C	288	SER	0	0.016	-0.030	9.662	-2.339	-2.339	0.000	0.000	0.000	0.000
198	C	289	SER	0	0.005	0.011	11.914	0.409	0.409	0.000	0.000	0.000	0.000
199	C	290	TYR	0	-0.037	-0.020	11.328	1.068	1.068	0.000	0.000	0.000	0.000
200	C	291	SER	0	-0.013	-0.008	14.903	1.187	1.187	0.000	0.000	0.000	0.000
201	C	292	SER	0	0.084	0.043	16.142	0.459	0.459	0.000	0.000	0.000	0.000
202	C	293	ILE	0	-0.053	-0.025	15.619	0.510	0.510	0.000	0.000	0.000	0.000
203	C	294	SER	0	-0.106	-0.048	18.797	0.678	0.678	0.000	0.000	0.000	0.000
204	C	295	GLU	-1	-0.930	-0.973	20.364	-11.229	-11.229	0.000	0.000	0.000	0.000
205	C	296	ALA	0	0.008	0.006	21.584	-0.089	-0.089	0.000	0.000	0.000	0.000
206	C	297	THR	0	-0.029	-0.012	23.700	0.230	0.230	0.000	0.000	0.000	0.000
207	C	298	GLY	0	0.050	0.029	27.296	-0.137	-0.137	0.000	0.000	0.000	0.000
208	C	299	SER	0	-0.040	-0.039	30.375	0.460	0.460	0.000	0.000	0.000	0.000
209	C	300	GLU	-1	-1.005	-0.974	28.790	-9.754	-9.754	0.000	0.000	0.000	0.000
210	C	308	GLY	0	0.066	0.040	21.890	0.317	0.317	0.000	0.000	0.000	0.000
211	C	309	PRO	0	-0.066	-0.027	20.365	-0.757	-0.757	0.000	0.000	0.000	0.000
212	C	310	PHE	0	0.042	-0.007	17.437	0.407	0.407	0.000	0.000	0.000	0.000
213	C	311	LEU	0	-0.042	-0.015	18.983	-0.728	-0.728	0.000	0.000	0.000	0.000
214	C	312	LEU	0	0.016	0.009	16.279	0.480	0.480	0.000	0.000	0.000	0.000
215	C	313	SER	0	0.036	0.003	20.686	0.035	0.035	0.000	0.000	0.000	0.000
216	C	314	GLY	0	0.018	-0.002	23.397	-0.257	-0.257	0.000	0.000	0.000	0.000
217	C	315	SER	0	0.036	0.020	24.043	0.404	0.404	0.000	0.000	0.000	0.000
218	C	316	ARG	1	0.858	0.920	27.691	9.726	9.726	0.000	0.000	0.000	0.000
219	C	317	ASP	-1	-0.823	-0.897	29.106	-10.101	-10.101	0.000	0.000	0.000	0.000
220	C	318	LYS	1	0.877	0.972	27.610	10.242	10.242	0.000	0.000	0.000	0.000
221	C	319	THR	0	-0.055	-0.039	26.072	-0.382	-0.382	0.000	0.000	0.000	0.000
222	C	320	ILE	0	0.022	0.009	20.008	0.086	0.086	0.000	0.000	0.000	0.000
223	C	321	LYS	1	0.845	0.943	23.300	10.971	10.971	0.000	0.000	0.000	0.000
224	C	322	MET	0	0.004	0.011	19.168	-0.903	-0.903	0.000	0.000	0.000	0.000
225	C	323	TRP	0	0.018	-0.007	21.972	0.799	0.799	0.000	0.000	0.000	0.000
226	C	324	ASP	-1	-0.732	-0.832	22.421	-12.803	-12.803	0.000	0.000	0.000	0.000
227	C	325	VAL	0	-0.046	-0.022	23.721	0.538	0.538	0.000	0.000	0.000	0.000
228	C	326	SER	0	-0.107	-0.061	26.134	0.494	0.494	0.000	0.000	0.000	0.000
229	C	327	THR	0	-0.022	-0.027	27.755	0.479	0.479	0.000	0.000	0.000	0.000
230	C	328	GLY	0	-0.008	-0.007	28.269	0.355	0.355	0.000	0.000	0.000	0.000
231	C	329	MET	0	-0.013	0.011	28.571	0.384	0.384	0.000	0.000	0.000	0.000
232	C	330	CYS	0	-0.058	-0.038	26.622	-0.493	-0.493	0.000	0.000	0.000	0.000
233	C	331	LEU	0	0.004	0.016	22.238	0.037	0.037	0.000	0.000	0.000	0.000
234	C	332	MET	0	0.001	-0.002	20.490	-0.240	-0.240	0.000	0.000	0.000	0.000
235	C	333	THR	0	-0.016	-0.041	24.077	0.459	0.459	0.000	0.000	0.000	0.000
236	C	334	LEU	0	-0.050	-0.015	18.875	0.311	0.311	0.000	0.000	0.000	0.000
237	C	335	VAL	0	-0.013	-0.012	23.388	0.096	0.096	0.000	0.000	0.000	0.000
238	C	336	GLY	0	0.009	-0.012	24.133	-0.128	-0.128	0.000	0.000	0.000	0.000
239	C	337	HIS	0	-0.040	-0.046	21.783	0.521	0.521	0.000	0.000	0.000	0.000
240	C	338	ASP	-1	-0.846	-0.925	26.117	-10.797	-10.797	0.000	0.000	0.000	0.000
241	C	339	ASN	0	-0.078	-0.057	27.909	0.699	0.699	0.000	0.000	0.000	0.000
242	C	340	TRP	0	-0.010	-0.008	27.746	-0.274	-0.274	0.000	0.000	0.000	0.000
243	C	341	VAL	0	-0.026	-0.012	22.604	-0.297	-0.297	0.000	0.000	0.000	0.000
244	C	342	ARG	1	0.761	0.847	23.548	11.804	11.804	0.000	0.000	0.000	0.000
245	C	343	GLY	0	0.026	-0.012	19.768	-0.027	-0.027	0.000	0.000	0.000	0.000
246	C	344	VAL	0	-0.018	-0.033	17.954	0.024	0.024	0.000	0.000	0.000	0.000
247	C	345	LEU	0	-0.008	0.001	12.651	-0.136	-0.136	0.000	0.000	0.000	0.000
248	C	346	PHE	0	0.068	0.027	11.226	0.447	0.447	0.000	0.000	0.000	0.000
249	C	347	HIS	0	-0.033	-0.014	4.710	-0.686	-0.515	-0.001	-0.009	-0.161	0.000
250	C	348	SER	0	0.036	0.008	3.689	2.783	2.960	0.003	-0.029	-0.150	0.000
251	C	349	GLY	0	0.005	0.027	5.177	0.098	0.098	0.000	0.000	0.000	0.000
252	C	350	GLY	0	0.116	0.047	5.986	3.678	3.678	0.000	0.000	0.000	0.000
253	C	351	LYS	1	0.766	0.887	5.664	36.091	36.091	0.000	0.000	0.000	0.000
254	C	352	PHE	0	-0.024	-0.020	8.852	2.032	2.032	0.000	0.000	0.000	0.000
255	C	353	ILE	0	0.027	0.027	11.524	-0.702	-0.702	0.000	0.000	0.000	0.000
256	C	354	LEU	0	-0.001	0.020	10.723	0.612	0.612	0.000	0.000	0.000	0.000
257	C	355	SER	0	0.000	0.000	14.366	1.120	1.120	0.000	0.000	0.000	0.000
258	C	356	CYS	0	0.038	0.022	17.811	-0.446	-0.446	0.000	0.000	0.000	0.000
259	C	357	ALA	0	0.029	0.033	20.276	0.252	0.252	0.000	0.000	0.000	0.000
260	C	358	ASP	-1	-0.754	-0.858	24.005	-11.286	-11.286	0.000	0.000	0.000	0.000
261	C	359	ASP	-1	-0.803	-0.901	24.892	-12.122	-12.122	0.000	0.000	0.000	0.000
262	C	360	LYS	1	0.914	0.950	25.239	10.028	10.028	0.000	0.000	0.000	0.000
263	C	361	THR	0	-0.013	0.015	21.278	-0.380	-0.380	0.000	0.000	0.000	0.000
264	C	362	LEU	0	-0.029	-0.011	14.659	-0.027	-0.027	0.000	0.000	0.000	0.000
265	C	363	ARG	1	0.822	0.907	18.055	13.464	13.464	0.000	0.000	0.000	0.000
266	C	364	VAL	0	-0.003	-0.004	12.434	-0.783	-0.783	0.000	0.000	0.000	0.000
267	C	365	TRP	0	-0.003	-0.018	15.015	1.182	1.182	0.000	0.000	0.000	0.000
268	C	366	ASP	-1	-0.874	-0.954	14.612	-21.365	-21.365	0.000	0.000	0.000	0.000
269	C	367	TYR	0	-0.024	-0.032	12.508	1.757	1.757	0.000	0.000	0.000	0.000
270	C	368	LYS	1	0.999	1.016	13.743	19.410	19.410	0.000	0.000	0.000	0.000
271	C	369	ASN	0	-0.018	-0.030	16.664	0.120	0.120	0.000	0.000	0.000	0.000
272	C	370	LYS	1	0.922	0.966	20.179	12.518	12.518	0.000	0.000	0.000	0.000
273	C	371	ARG	1	0.950	0.997	20.146	14.084	14.084	0.000	0.000	0.000	0.000
274	C	372	CYS	0	0.026	0.020	19.243	-0.872	-0.872	0.000	0.000	0.000	0.000
275	C	373	MET	0	-0.033	0.000	12.664	0.076	0.076	0.000	0.000	0.000	0.000
276	C	374	LYS	1	0.898	0.968	15.614	17.342	17.342	0.000	0.000	0.000	0.000
277	C	375	THR	0	0.000	-0.015	17.945	0.401	0.401	0.000	0.000	0.000	0.000
278	C	376	LEU	0	0.013	0.023	15.067	0.183	0.183	0.000	0.000	0.000	0.000
279	C	377	ASN	0	-0.003	0.000	19.612	0.028	0.028	0.000	0.000	0.000	0.000
280	C	378	ALA	0	-0.004	0.009	19.744	-0.125	-0.125	0.000	0.000	0.000	0.000
281	C	379	HIS	0	0.012	-0.025	21.436	-0.628	-0.628	0.000	0.000	0.000	0.000
282	C	380	GLU	-1	-0.910	-0.956	24.627	-10.433	-10.433	0.000	0.000	0.000	0.000
283	C	381	HIS	0	0.000	0.006	27.581	0.326	0.326	0.000	0.000	0.000	0.000
284	C	382	PHE	0	-0.037	-0.026	26.962	-0.348	-0.348	0.000	0.000	0.000	0.000
285	C	383	VAL	0	0.019	0.019	20.642	-0.092	-0.092	0.000	0.000	0.000	0.000
286	C	384	THR	0	-0.042	-0.038	23.602	0.034	0.034	0.000	0.000	0.000	0.000
287	C	385	SER	0	-0.028	-0.014	20.207	-0.033	-0.033	0.000	0.000	0.000	0.000
288	C	386	LEU	0	-0.029	-0.024	14.683	0.180	0.180	0.000	0.000	0.000	0.000
289	C	387	ASP	-1	-0.828	-0.924	13.855	-21.827	-21.827	0.000	0.000	0.000	0.000
290	C	388	PHE	0	0.026	0.013	5.432	-0.188	-0.188	0.000	0.000	0.000	0.000
291	C	389	HIS	0	0.164	0.088	8.019	-1.925	-1.925	0.000	0.000	0.000	0.000
292	C	390	LYS	1	0.791	0.882	6.361	30.224	30.224	0.000	0.000	0.000	0.000
293	C	391	THR	0	-0.042	-0.017	4.176	-6.368	-6.183	-0.001	-0.013	-0.171	0.000
294	C	392	ALA	0	-0.013	-0.007	3.836	-14.617	-14.315	0.002	-0.139	-0.165	-0.001
295	C	393	PRO	0	-0.042	-0.027	5.462	-1.102	-1.102	0.000	0.000	0.000	0.000
296	C	394	TYR	0	0.063	0.023	6.413	4.327	4.327	0.000	0.000	0.000	0.000
297	C	395	VAL	0	-0.049	-0.021	9.164	-1.569	-1.569	0.000	0.000	0.000	0.000
298	C	396	VAL	0	0.037	0.026	11.722	1.408	1.408	0.000	0.000	0.000	0.000
299	C	397	THR	0	-0.062	-0.038	15.317	-0.225	-0.225	0.000	0.000	0.000	0.000
300	C	398	GLY	0	0.063	0.046	18.379	0.360	0.360	0.000	0.000	0.000	0.000
301	C	399	SER	0	0.010	-0.018	21.922	0.121	0.121	0.000	0.000	0.000	0.000
302	C	400	VAL	0	0.043	0.012	25.033	0.203	0.203	0.000	0.000	0.000	0.000
303	C	401	ASP	-1	-0.806	-0.844	26.281	-11.895	-11.895	0.000	0.000	0.000	0.000
304	C	402	GLN	0	-0.057	-0.030	28.094	0.351	0.351	0.000	0.000	0.000	0.000
305	C	403	THR	0	-0.061	-0.047	24.658	-0.189	-0.189	0.000	0.000	0.000	0.000
306	C	404	VAL	0	0.012	-0.013	19.798	-0.227	-0.227	0.000	0.000	0.000	0.000
307	C	405	LYS	1	0.770	0.878	19.075	13.794	13.794	0.000	0.000	0.000	0.000
308	C	406	VAL	0	0.044	0.009	13.806	-0.812	-0.812	0.000	0.000	0.000	0.000
309	C	407	TRP	0	-0.044	-0.012	13.476	0.696	0.696	0.000	0.000	0.000	0.000
310	C	408	GLU	-1	-0.789	-0.875	9.590	-24.638	-24.638	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:92:LYS)