FMO DATABASE

FMODB ID: 9MY92

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4897038.36525
FMO2-HF: Nuclear repulsion	4771066.202538
FMO2-HF: Total energy	-125972.162711
FMO2-MP2: Total energy	-126331.885271

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.
-33.706	-27.959	0.586	-2.754	-3.579	-0.023

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 : 0.953 / q_NPA : 0.965

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	0.009	-0.010	2.940	-26.405	-21.484	0.576	-2.622	-2.876	-0.023
4	C	95	ILE	0	-0.065	-0.010	5.290	6.488	6.597	-0.001	-0.007	-0.100	0.000
5	C	96	PRO	0	0.044	0.003	8.500	-0.107	-0.107	0.000	0.000	0.000	0.000
6	C	97	ARG	1	0.891	0.945	10.346	22.123	22.123	0.000	0.000	0.000	0.000
7	C	98	PRO	0	-0.007	-0.014	12.974	0.490	0.490	0.000	0.000	0.000	0.000
8	C	99	PRO	0	0.032	0.052	16.267	-0.006	-0.006	0.000	0.000	0.000	0.000
9	C	100	GLU	-1	-0.826	-0.919	17.815	-14.170	-14.170	0.000	0.000	0.000	0.000
10	C	101	LYS	1	0.885	0.946	15.307	20.267	20.267	0.000	0.000	0.000	0.000
11	C	102	TYR	0	0.036	0.038	17.358	0.602	0.602	0.000	0.000	0.000	0.000
12	C	103	ALA	0	-0.039	-0.011	19.822	-0.409	-0.409	0.000	0.000	0.000	0.000
13	C	104	LEU	0	-0.009	0.011	20.175	0.563	0.563	0.000	0.000	0.000	0.000
14	C	105	SER	0	0.005	0.001	23.917	0.079	0.079	0.000	0.000	0.000	0.000
15	C	106	GLY	0	0.068	0.011	27.490	-0.049	-0.049	0.000	0.000	0.000	0.000
16	C	107	HIS	1	0.722	0.857	25.734	11.910	11.910	0.000	0.000	0.000	0.000
17	C	108	ARG	1	0.911	0.951	30.097	8.639	8.639	0.000	0.000	0.000	0.000
18	C	109	SER	0	0.072	0.028	31.578	0.317	0.317	0.000	0.000	0.000	0.000
19	C	110	PRO	0	-0.031	0.007	29.543	-0.431	-0.431	0.000	0.000	0.000	0.000
20	C	111	VAL	0	0.009	0.009	23.345	0.026	0.026	0.000	0.000	0.000	0.000
21	C	112	THR	0	-0.073	-0.041	25.916	-0.011	-0.011	0.000	0.000	0.000	0.000
22	C	113	ARG	1	0.862	0.903	21.025	13.121	13.121	0.000	0.000	0.000	0.000
23	C	114	VAL	0	-0.020	-0.007	17.533	0.419	0.419	0.000	0.000	0.000	0.000
24	C	115	ILE	0	-0.006	-0.002	16.860	-0.289	-0.289	0.000	0.000	0.000	0.000
25	C	116	PHE	0	0.033	0.033	11.229	0.304	0.304	0.000	0.000	0.000	0.000
26	C	117	HIS	0	-0.023	-0.001	15.009	-0.085	-0.085	0.000	0.000	0.000	0.000
27	C	118	PRO	0	-0.047	-0.023	13.097	-1.436	-1.436	0.000	0.000	0.000	0.000
28	C	119	VAL	0	-0.049	-0.027	12.833	-1.179	-1.179	0.000	0.000	0.000	0.000
29	C	120	PHE	0	-0.001	-0.013	14.469	-0.536	-0.536	0.000	0.000	0.000	0.000
30	C	121	SER	0	0.016	0.043	14.632	-0.727	-0.727	0.000	0.000	0.000	0.000
31	C	122	VAL	0	0.016	-0.008	15.690	0.561	0.561	0.000	0.000	0.000	0.000
32	C	123	MET	0	-0.086	-0.035	15.945	-0.918	-0.918	0.000	0.000	0.000	0.000
33	C	124	VAL	0	-0.029	-0.013	17.801	1.033	1.033	0.000	0.000	0.000	0.000
34	C	125	SER	0	-0.013	-0.004	20.208	-0.234	-0.234	0.000	0.000	0.000	0.000
35	C	126	ALA	0	0.028	0.024	22.842	0.523	0.523	0.000	0.000	0.000	0.000
36	C	127	SER	0	0.087	0.043	25.954	-0.238	-0.238	0.000	0.000	0.000	0.000
37	C	128	GLU	-1	-0.908	-0.960	28.741	-9.608	-9.608	0.000	0.000	0.000	0.000
38	C	129	ASP	-1	-0.891	-0.902	31.078	-9.900	-9.900	0.000	0.000	0.000	0.000
39	C	130	ALA	0	-0.008	0.011	32.654	0.216	0.216	0.000	0.000	0.000	0.000
40	C	131	THR	0	-0.073	-0.083	30.402	0.129	0.129	0.000	0.000	0.000	0.000
41	C	132	ILE	0	0.005	0.023	25.461	-0.223	-0.223	0.000	0.000	0.000	0.000
42	C	133	LYS	1	0.880	0.928	25.859	11.100	11.100	0.000	0.000	0.000	0.000
43	C	134	VAL	0	0.012	0.005	22.003	-0.475	-0.475	0.000	0.000	0.000	0.000
44	C	135	TRP	0	0.081	0.020	20.343	0.864	0.864	0.000	0.000	0.000	0.000
45	C	136	ASP	-1	-0.775	-0.859	18.771	-17.279	-17.279	0.000	0.000	0.000	0.000
46	C	137	TYR	0	0.002	0.001	12.452	0.103	0.103	0.000	0.000	0.000	0.000
47	C	138	GLU	-1	-0.910	-0.952	13.617	-22.576	-22.576	0.000	0.000	0.000	0.000
48	C	139	THR	0	-0.050	-0.009	16.378	0.078	0.078	0.000	0.000	0.000	0.000
49	C	140	GLY	0	-0.019	-0.023	20.094	0.454	0.454	0.000	0.000	0.000	0.000
50	C	141	ASP	-1	-0.840	-0.917	21.569	-12.204	-12.204	0.000	0.000	0.000	0.000
51	C	142	PHE	0	-0.137	-0.057	24.387	-0.231	-0.231	0.000	0.000	0.000	0.000
52	C	143	GLU	-1	-0.956	-1.013	23.218	-13.379	-13.379	0.000	0.000	0.000	0.000
53	C	144	ARG	1	0.901	1.041	25.892	12.430	12.430	0.000	0.000	0.000	0.000
54	C	145	THR	0	-0.069	-0.044	27.572	-0.178	-0.178	0.000	0.000	0.000	0.000
55	C	146	LEU	0	0.008	0.015	27.153	0.248	0.248	0.000	0.000	0.000	0.000
56	C	147	LYS	1	0.957	0.960	30.653	8.924	8.924	0.000	0.000	0.000	0.000
57	C	148	GLY	0	0.054	0.019	33.939	0.018	0.018	0.000	0.000	0.000	0.000
58	C	149	HIS	1	0.694	0.816	31.283	9.836	9.836	0.000	0.000	0.000	0.000
59	C	150	THR	0	-0.010	-0.012	35.717	0.030	0.030	0.000	0.000	0.000	0.000
60	C	151	ASP	-1	-0.896	-0.933	37.018	-8.301	-8.301	0.000	0.000	0.000	0.000
61	C	152	SER	0	0.047	0.005	32.846	-0.175	-0.175	0.000	0.000	0.000	0.000
62	C	153	VAL	0	-0.091	-0.022	28.349	0.037	0.037	0.000	0.000	0.000	0.000
63	C	154	GLN	0	0.046	0.002	28.416	-0.244	-0.244	0.000	0.000	0.000	0.000
64	C	155	ASP	-1	-0.780	-0.845	23.430	-14.018	-14.018	0.000	0.000	0.000	0.000
65	C	156	ILE	0	-0.003	-0.013	21.389	0.527	0.527	0.000	0.000	0.000	0.000
66	C	157	SER	0	-0.020	0.000	20.680	-0.599	-0.599	0.000	0.000	0.000	0.000
67	C	158	PHE	0	0.030	0.032	18.228	0.648	0.648	0.000	0.000	0.000	0.000
68	C	159	ASP	-1	-0.781	-0.906	19.780	-14.513	-14.513	0.000	0.000	0.000	0.000
69	C	160	HIS	0	0.008	-0.005	14.940	-0.037	-0.037	0.000	0.000	0.000	0.000
70	C	161	SER	0	0.000	-0.010	17.155	-0.541	-0.541	0.000	0.000	0.000	0.000
71	C	162	GLY	0	0.007	0.020	18.779	-0.278	-0.278	0.000	0.000	0.000	0.000
72	C	163	LYS	1	0.956	0.967	19.558	12.760	12.760	0.000	0.000	0.000	0.000
73	C	164	LEU	0	-0.053	0.000	23.018	0.710	0.710	0.000	0.000	0.000	0.000
74	C	165	LEU	0	0.004	0.008	22.167	-0.587	-0.587	0.000	0.000	0.000	0.000
75	C	166	ALA	0	0.016	0.015	24.398	0.621	0.621	0.000	0.000	0.000	0.000
76	C	167	SER	0	0.006	0.007	25.490	-0.265	-0.265	0.000	0.000	0.000	0.000
77	C	168	CYS	0	0.015	0.037	27.915	0.236	0.236	0.000	0.000	0.000	0.000
78	C	169	SER	0	-0.073	-0.122	29.972	-0.021	-0.021	0.000	0.000	0.000	0.000
79	C	170	ALA	0	0.086	0.041	32.936	0.046	0.046	0.000	0.000	0.000	0.000
80	C	171	ASP	-1	-0.681	-0.681	35.971	-8.865	-8.865	0.000	0.000	0.000	0.000
81	C	172	MET	0	-0.060	-0.016	36.263	0.205	0.205	0.000	0.000	0.000	0.000
82	C	173	THR	0	-0.056	-0.089	34.694	0.099	0.099	0.000	0.000	0.000	0.000
83	C	174	ILE	0	-0.007	-0.009	30.112	-0.239	-0.239	0.000	0.000	0.000	0.000
84	C	175	LYS	1	0.844	0.928	31.484	8.936	8.936	0.000	0.000	0.000	0.000
85	C	176	LEU	0	0.062	0.032	28.352	-0.389	-0.389	0.000	0.000	0.000	0.000
86	C	177	TRP	0	-0.062	-0.048	27.592	0.473	0.473	0.000	0.000	0.000	0.000
87	C	178	ASP	-1	-0.788	-0.893	27.395	-11.116	-11.116	0.000	0.000	0.000	0.000
88	C	179	PHE	0	-0.007	-0.020	22.209	0.085	0.085	0.000	0.000	0.000	0.000
89	C	180	GLN	0	-0.057	-0.027	25.466	-0.373	-0.373	0.000	0.000	0.000	0.000
90	C	181	GLY	0	-0.081	-0.077	27.299	0.098	0.098	0.000	0.000	0.000	0.000
91	C	182	PHE	0	0.018	-0.022	28.309	-0.124	-0.124	0.000	0.000	0.000	0.000
92	C	183	GLU	-1	-0.889	-0.936	30.931	-8.991	-8.991	0.000	0.000	0.000	0.000
93	C	184	CYS	0	-0.050	-0.017	31.699	-0.228	-0.228	0.000	0.000	0.000	0.000
94	C	185	ILE	0	0.010	0.008	30.227	0.216	0.216	0.000	0.000	0.000	0.000
95	C	186	ARG	1	0.946	0.963	33.428	9.404	9.404	0.000	0.000	0.000	0.000
96	C	187	THR	0	-0.015	-0.014	34.127	-0.269	-0.269	0.000	0.000	0.000	0.000
97	C	188	MET	0	-0.016	0.012	31.559	0.220	0.220	0.000	0.000	0.000	0.000
98	C	189	HIS	0	0.011	-0.010	36.208	-0.173	-0.173	0.000	0.000	0.000	0.000
99	C	190	GLY	0	-0.027	-0.024	38.624	0.050	0.050	0.000	0.000	0.000	0.000
100	C	191	HIS	0	-0.114	-0.058	34.376	-0.056	-0.056	0.000	0.000	0.000	0.000
101	C	192	ASP	-1	-0.884	-0.924	38.453	-7.528	-7.528	0.000	0.000	0.000	0.000
102	C	193	HIS	0	-0.011	-0.023	39.001	-0.032	-0.032	0.000	0.000	0.000	0.000
103	C	194	ASN	0	-0.005	-0.029	33.968	-0.344	-0.344	0.000	0.000	0.000	0.000
104	C	195	VAL	0	0.024	0.044	31.154	-0.016	-0.016	0.000	0.000	0.000	0.000
105	C	196	SER	0	-0.027	-0.028	29.986	-0.135	-0.135	0.000	0.000	0.000	0.000
106	C	197	SER	0	-0.108	-0.111	24.792	-0.490	-0.490	0.000	0.000	0.000	0.000
107	C	198	VAL	0	0.036	0.002	25.288	0.484	0.484	0.000	0.000	0.000	0.000
108	C	199	SER	0	-0.063	-0.062	22.187	-0.554	-0.554	0.000	0.000	0.000	0.000
109	C	200	ILE	0	0.009	0.078	21.405	0.723	0.723	0.000	0.000	0.000	0.000
110	C	201	MET	0	-0.046	-0.021	21.744	-0.472	-0.472	0.000	0.000	0.000	0.000
111	C	202	PRO	0	0.040	0.008	19.506	-0.064	-0.064	0.000	0.000	0.000	0.000
112	C	203	ASN	0	0.003	-0.006	20.893	-0.551	-0.551	0.000	0.000	0.000	0.000
113	C	204	GLY	0	0.055	0.033	23.189	0.443	0.443	0.000	0.000	0.000	0.000
114	C	205	ASP	-1	-0.927	-0.949	24.415	-10.915	-10.915	0.000	0.000	0.000	0.000
115	C	206	HIS	0	-0.032	-0.043	26.940	0.431	0.431	0.000	0.000	0.000	0.000
116	C	207	ILE	0	-0.034	-0.011	26.546	-0.522	-0.522	0.000	0.000	0.000	0.000
117	C	208	VAL	0	0.047	0.007	25.786	0.490	0.490	0.000	0.000	0.000	0.000
118	C	209	SER	0	-0.005	0.009	27.469	-0.140	-0.140	0.000	0.000	0.000	0.000
119	C	210	ALA	0	0.030	0.013	29.533	0.207	0.207	0.000	0.000	0.000	0.000
120	C	211	SER	0	0.042	0.029	31.262	-0.078	-0.078	0.000	0.000	0.000	0.000
121	C	212	ARG	1	0.982	0.976	34.192	8.326	8.326	0.000	0.000	0.000	0.000
122	C	213	ASP	-1	-0.793	-0.855	36.695	-8.289	-8.289	0.000	0.000	0.000	0.000
123	C	214	LYS	1	0.843	0.929	36.729	7.908	7.908	0.000	0.000	0.000	0.000
124	C	215	THR	0	0.012	-0.007	36.043	0.033	0.033	0.000	0.000	0.000	0.000
125	C	216	ILE	0	0.020	0.017	30.350	-0.265	-0.265	0.000	0.000	0.000	0.000
126	C	217	LYS	1	0.930	0.971	32.582	8.622	8.622	0.000	0.000	0.000	0.000
127	C	218	MET	0	-0.009	-0.006	29.700	-0.501	-0.501	0.000	0.000	0.000	0.000
128	C	219	TRP	0	-0.017	-0.041	31.043	0.490	0.490	0.000	0.000	0.000	0.000
129	C	220	GLU	-1	-0.832	-0.911	31.115	-9.289	-9.289	0.000	0.000	0.000	0.000
130	C	221	VAL	0	-0.021	-0.004	27.664	0.217	0.217	0.000	0.000	0.000	0.000
131	C	222	GLN	0	-0.017	-0.018	30.989	0.346	0.346	0.000	0.000	0.000	0.000
132	C	223	THR	0	0.004	-0.002	33.484	0.161	0.161	0.000	0.000	0.000	0.000
133	C	224	GLY	0	-0.034	-0.012	34.850	0.216	0.216	0.000	0.000	0.000	0.000
134	C	225	TYR	0	0.010	0.021	35.852	0.159	0.159	0.000	0.000	0.000	0.000
135	C	226	CYS	0	-0.051	-0.010	35.726	-0.239	-0.239	0.000	0.000	0.000	0.000
136	C	227	VAL	0	0.025	0.006	34.853	0.218	0.218	0.000	0.000	0.000	0.000
137	C	228	LYS	1	0.846	0.928	33.615	9.356	9.356	0.000	0.000	0.000	0.000
138	C	229	THR	0	0.001	-0.024	35.445	-0.174	-0.174	0.000	0.000	0.000	0.000
139	C	230	PHE	0	-0.032	-0.011	31.800	0.199	0.199	0.000	0.000	0.000	0.000
140	C	231	THR	0	-0.012	-0.016	35.896	0.024	0.024	0.000	0.000	0.000	0.000
141	C	232	GLY	0	-0.026	-0.018	36.263	-0.030	-0.030	0.000	0.000	0.000	0.000
142	C	233	HIS	0	0.025	0.059	31.287	0.127	0.127	0.000	0.000	0.000	0.000
143	C	234	ARG	1	0.941	0.970	36.864	7.547	7.547	0.000	0.000	0.000	0.000
144	C	235	GLU	-1	-0.895	-0.974	37.195	-7.765	-7.765	0.000	0.000	0.000	0.000
145	C	236	TRP	0	-0.059	-0.041	33.025	0.038	0.038	0.000	0.000	0.000	0.000
146	C	237	VAL	0	-0.009	0.004	30.516	-0.117	-0.117	0.000	0.000	0.000	0.000
147	C	238	ARG	1	0.869	0.925	28.822	10.265	10.265	0.000	0.000	0.000	0.000
148	C	239	MET	0	0.003	0.007	21.236	-0.264	-0.264	0.000	0.000	0.000	0.000
149	C	240	VAL	0	0.040	0.013	25.530	0.333	0.333	0.000	0.000	0.000	0.000
150	C	241	ARG	1	0.833	0.930	19.991	14.083	14.083	0.000	0.000	0.000	0.000
151	C	242	PRO	0	0.092	0.039	20.742	0.419	0.419	0.000	0.000	0.000	0.000
152	C	243	ASN	0	-0.013	0.031	20.211	-0.103	-0.103	0.000	0.000	0.000	0.000
153	C	244	GLN	0	0.026	-0.006	15.058	-0.303	-0.303	0.000	0.000	0.000	0.000
154	C	245	ASP	-1	-0.844	-0.948	17.819	-14.418	-14.418	0.000	0.000	0.000	0.000
155	C	246	GLY	0	-0.098	-0.021	20.773	0.437	0.437	0.000	0.000	0.000	0.000
156	C	247	THR	0	0.018	0.004	22.965	0.469	0.469	0.000	0.000	0.000	0.000
157	C	248	LEU	0	-0.043	-0.033	24.229	0.597	0.597	0.000	0.000	0.000	0.000
158	C	249	ILE	0	-0.028	-0.005	24.517	-0.421	-0.421	0.000	0.000	0.000	0.000
159	C	250	ALA	0	0.028	0.029	23.338	0.415	0.415	0.000	0.000	0.000	0.000
160	C	251	SER	0	-0.015	-0.037	25.403	-0.178	-0.178	0.000	0.000	0.000	0.000
161	C	252	CYS	0	0.039	0.030	25.801	-0.004	-0.004	0.000	0.000	0.000	0.000
162	C	253	SER	0	-0.001	-0.039	28.500	0.012	0.012	0.000	0.000	0.000	0.000
163	C	254	ASN	0	0.059	0.000	31.775	-0.283	-0.283	0.000	0.000	0.000	0.000
164	C	255	ASP	-1	-0.838	-0.874	34.556	-9.065	-9.065	0.000	0.000	0.000	0.000
165	C	256	GLN	0	-0.025	-0.014	32.689	-0.012	-0.012	0.000	0.000	0.000	0.000
166	C	257	THR	0	0.020	0.028	31.978	-0.156	-0.156	0.000	0.000	0.000	0.000
167	C	258	VAL	0	0.002	0.005	25.753	-0.240	-0.240	0.000	0.000	0.000	0.000
168	C	259	ARG	1	0.903	0.984	29.060	9.259	9.259	0.000	0.000	0.000	0.000
169	C	260	VAL	0	0.017	0.012	25.320	-0.402	-0.402	0.000	0.000	0.000	0.000
170	C	261	TRP	0	0.020	-0.037	28.190	0.514	0.514	0.000	0.000	0.000	0.000
171	C	262	VAL	0	-0.029	-0.001	28.557	-0.497	-0.497	0.000	0.000	0.000	0.000
172	C	263	VAL	0	0.020	0.016	27.697	0.416	0.416	0.000	0.000	0.000	0.000
173	C	264	ALA	0	0.023	0.004	30.156	0.294	0.294	0.000	0.000	0.000	0.000
174	C	265	THR	0	0.020	-0.023	32.776	0.147	0.147	0.000	0.000	0.000	0.000
175	C	266	LYN	0	0.001	0.026	34.005	0.177	0.177	0.000	0.000	0.000	0.000
176	C	267	GLU	-1	-0.903	-0.933	34.165	-8.795	-8.795	0.000	0.000	0.000	0.000
177	C	268	CYS	0	-0.066	-0.063	32.213	-0.279	-0.279	0.000	0.000	0.000	0.000
178	C	269	LYS	1	0.972	1.008	29.187	10.300	10.300	0.000	0.000	0.000	0.000
179	C	270	ALA	0	0.027	0.021	29.078	0.117	0.117	0.000	0.000	0.000	0.000
180	C	271	GLU	-1	-0.878	-0.947	31.194	-8.809	-8.809	0.000	0.000	0.000	0.000
181	C	272	LEU	0	-0.038	-0.020	26.379	0.104	0.104	0.000	0.000	0.000	0.000
182	C	273	ARG	1	0.968	0.962	30.497	8.444	8.444	0.000	0.000	0.000	0.000
183	C	274	GLU	-1	-0.938	-0.945	32.028	-8.909	-8.909	0.000	0.000	0.000	0.000
184	C	275	HIS	0	-0.072	-0.063	27.093	-0.628	-0.628	0.000	0.000	0.000	0.000
185	C	276	ARG	1	0.917	0.964	31.511	9.060	9.060	0.000	0.000	0.000	0.000
186	C	277	HIS	0	0.063	0.035	32.752	0.135	0.135	0.000	0.000	0.000	0.000
187	C	278	VAL	0	-0.062	-0.026	31.458	-0.213	-0.213	0.000	0.000	0.000	0.000
188	C	279	VAL	0	0.005	0.007	26.499	-0.250	-0.250	0.000	0.000	0.000	0.000
189	C	280	GLU	-1	-0.850	-0.930	26.557	-10.949	-10.949	0.000	0.000	0.000	0.000
190	C	281	CYS	0	-0.099	-0.010	21.753	-0.440	-0.440	0.000	0.000	0.000	0.000
191	C	282	ILE	0	-0.006	-0.020	21.296	0.322	0.322	0.000	0.000	0.000	0.000
192	C	283	SER	0	-0.014	0.011	15.884	-0.589	-0.589	0.000	0.000	0.000	0.000
193	C	284	TRP	0	-0.003	-0.008	17.091	0.667	0.667	0.000	0.000	0.000	0.000
194	C	285	ALA	0	-0.016	-0.009	14.209	-1.261	-1.261	0.000	0.000	0.000	0.000
195	C	286	PRO	0	0.049	0.026	10.109	0.914	0.914	0.000	0.000	0.000	0.000
196	C	287	GLU	-1	-0.983	-0.965	6.634	-36.295	-36.295	0.000	0.000	0.000	0.000
197	C	288	SER	0	0.005	-0.040	9.340	-2.088	-2.088	0.000	0.000	0.000	0.000
198	C	289	SER	0	-0.006	0.017	11.558	1.245	1.245	0.000	0.000	0.000	0.000
199	C	290	TYR	0	-0.035	-0.030	11.665	1.255	1.255	0.000	0.000	0.000	0.000
200	C	291	SER	0	-0.029	-0.013	14.611	1.172	1.172	0.000	0.000	0.000	0.000
201	C	292	SER	0	0.091	0.046	15.901	0.670	0.670	0.000	0.000	0.000	0.000
202	C	293	ILE	0	-0.033	-0.020	15.375	0.538	0.538	0.000	0.000	0.000	0.000
203	C	294	SER	0	-0.114	-0.045	18.783	0.727	0.727	0.000	0.000	0.000	0.000
204	C	295	GLU	-1	-0.967	-0.984	20.393	-11.318	-11.318	0.000	0.000	0.000	0.000
205	C	296	ALA	0	0.048	0.022	21.677	-0.097	-0.097	0.000	0.000	0.000	0.000
206	C	297	THR	0	-0.050	-0.018	23.722	0.259	0.259	0.000	0.000	0.000	0.000
207	C	298	GLY	0	0.042	0.021	27.318	-0.142	-0.142	0.000	0.000	0.000	0.000
208	C	299	SER	0	-0.054	-0.054	30.395	0.425	0.425	0.000	0.000	0.000	0.000
209	C	300	GLU	-1	-0.975	-0.948	28.802	-9.697	-9.697	0.000	0.000	0.000	0.000
210	C	308	GLY	0	0.064	0.038	21.558	0.335	0.335	0.000	0.000	0.000	0.000
211	C	309	PRO	0	-0.060	-0.027	20.073	-0.743	-0.743	0.000	0.000	0.000	0.000
212	C	310	PHE	0	0.066	0.004	17.172	0.457	0.457	0.000	0.000	0.000	0.000
213	C	311	LEU	0	-0.042	-0.022	18.688	-0.770	-0.770	0.000	0.000	0.000	0.000
214	C	312	LEU	0	0.023	0.006	16.111	0.513	0.513	0.000	0.000	0.000	0.000
215	C	313	SER	0	0.077	0.055	20.387	0.051	0.051	0.000	0.000	0.000	0.000
216	C	314	GLY	0	0.009	-0.017	23.107	-0.258	-0.258	0.000	0.000	0.000	0.000
217	C	315	SER	0	0.089	0.061	23.786	0.371	0.371	0.000	0.000	0.000	0.000
218	C	316	ARG	1	0.858	0.911	27.438	9.782	9.782	0.000	0.000	0.000	0.000
219	C	317	ASP	-1	-0.874	-0.927	28.705	-10.120	-10.120	0.000	0.000	0.000	0.000
220	C	318	LYS	1	0.884	0.965	27.541	10.069	10.069	0.000	0.000	0.000	0.000
221	C	319	THR	0	-0.052	-0.047	25.824	-0.368	-0.368	0.000	0.000	0.000	0.000
222	C	320	ILE	0	0.030	0.014	19.792	0.079	0.079	0.000	0.000	0.000	0.000
223	C	321	LYS	1	0.872	0.958	22.963	11.086	11.086	0.000	0.000	0.000	0.000
224	C	322	MET	0	0.006	0.007	18.263	-1.056	-1.056	0.000	0.000	0.000	0.000
225	C	323	TRP	0	0.001	-0.016	21.620	0.798	0.798	0.000	0.000	0.000	0.000
226	C	324	ASP	-1	-0.778	-0.848	22.085	-12.805	-12.805	0.000	0.000	0.000	0.000
227	C	325	VAL	0	-0.016	-0.012	23.569	0.534	0.534	0.000	0.000	0.000	0.000
228	C	326	SER	0	-0.105	-0.047	25.815	0.477	0.477	0.000	0.000	0.000	0.000
229	C	327	THR	0	-0.026	-0.036	27.374	0.536	0.536	0.000	0.000	0.000	0.000
230	C	328	GLY	0	-0.002	-0.001	27.931	0.354	0.354	0.000	0.000	0.000	0.000
231	C	329	MET	0	-0.001	0.019	28.228	0.373	0.373	0.000	0.000	0.000	0.000
232	C	330	CYS	0	-0.047	-0.030	26.320	-0.539	-0.539	0.000	0.000	0.000	0.000
233	C	331	LEU	0	-0.016	0.007	22.136	0.030	0.030	0.000	0.000	0.000	0.000
234	C	332	MET	0	-0.007	-0.004	19.909	-0.187	-0.187	0.000	0.000	0.000	0.000
235	C	333	THR	0	-0.046	-0.059	23.691	0.518	0.518	0.000	0.000	0.000	0.000
236	C	334	LEU	0	-0.052	-0.010	18.501	0.285	0.285	0.000	0.000	0.000	0.000
237	C	335	VAL	0	-0.015	-0.017	23.036	0.086	0.086	0.000	0.000	0.000	0.000
238	C	336	GLY	0	0.010	-0.015	24.077	-0.120	-0.120	0.000	0.000	0.000	0.000
239	C	337	HIS	0	-0.081	-0.062	21.417	0.621	0.621	0.000	0.000	0.000	0.000
240	C	338	ASP	-1	-0.837	-0.912	26.073	-10.705	-10.705	0.000	0.000	0.000	0.000
241	C	339	ASN	0	-0.058	-0.044	27.872	0.648	0.648	0.000	0.000	0.000	0.000
242	C	340	TRP	0	-0.016	-0.008	27.684	-0.311	-0.311	0.000	0.000	0.000	0.000
243	C	341	VAL	0	-0.043	-0.024	22.615	-0.319	-0.319	0.000	0.000	0.000	0.000
244	C	342	ARG	1	0.851	0.908	23.419	11.912	11.912	0.000	0.000	0.000	0.000
245	C	343	GLY	0	0.041	-0.010	19.723	-0.043	-0.043	0.000	0.000	0.000	0.000
246	C	344	VAL	0	-0.042	-0.039	17.768	0.009	0.009	0.000	0.000	0.000	0.000
247	C	345	LEU	0	0.005	0.009	12.309	-0.194	-0.194	0.000	0.000	0.000	0.000
248	C	346	PHE	0	0.058	0.018	10.930	0.511	0.511	0.000	0.000	0.000	0.000
249	C	347	HIS	0	-0.042	-0.019	4.411	-2.013	-1.873	-0.001	-0.006	-0.133	0.000
250	C	348	SER	0	0.040	0.007	3.367	1.266	1.511	0.014	-0.052	-0.207	0.000
251	C	349	GLY	0	0.011	0.037	4.823	-0.257	-0.257	0.000	0.000	0.000	0.000
252	C	350	GLY	0	0.124	0.046	5.599	3.919	3.919	0.000	0.000	0.000	0.000
253	C	351	LYS	1	0.819	0.942	5.092	38.534	38.534	0.000	0.000	0.000	0.000
254	C	352	PHE	0	-0.019	-0.017	8.548	2.141	2.141	0.000	0.000	0.000	0.000
255	C	353	ILE	0	0.028	0.027	11.174	-0.776	-0.776	0.000	0.000	0.000	0.000
256	C	354	LEU	0	-0.016	0.008	11.203	0.673	0.673	0.000	0.000	0.000	0.000
257	C	355	SER	0	0.028	0.004	14.282	0.751	0.751	0.000	0.000	0.000	0.000
258	C	356	CYS	0	0.011	0.013	17.738	-0.378	-0.378	0.000	0.000	0.000	0.000
259	C	357	ALA	0	0.029	0.024	20.236	0.246	0.246	0.000	0.000	0.000	0.000
260	C	358	ASP	-1	-0.801	-0.881	23.964	-11.216	-11.216	0.000	0.000	0.000	0.000
261	C	359	ASP	-1	-0.787	-0.907	24.810	-12.191	-12.191	0.000	0.000	0.000	0.000
262	C	360	LYS	1	0.996	0.994	25.246	10.330	10.330	0.000	0.000	0.000	0.000
263	C	361	THR	0	-0.020	0.022	21.428	-0.545	-0.545	0.000	0.000	0.000	0.000
264	C	362	LEU	0	0.011	0.002	14.550	-0.045	-0.045	0.000	0.000	0.000	0.000
265	C	363	ARG	1	0.786	0.894	18.035	13.764	13.764	0.000	0.000	0.000	0.000
266	C	364	VAL	0	0.007	-0.001	12.695	-0.816	-0.816	0.000	0.000	0.000	0.000
267	C	365	TRP	0	-0.022	-0.019	14.861	1.240	1.240	0.000	0.000	0.000	0.000
268	C	366	ASP	-1	-0.849	-0.943	14.362	-21.520	-21.520	0.000	0.000	0.000	0.000
269	C	367	TYR	0	-0.061	-0.072	11.874	1.682	1.682	0.000	0.000	0.000	0.000
270	C	368	LYS	1	1.000	1.022	13.693	19.364	19.364	0.000	0.000	0.000	0.000
271	C	369	ASN	0	-0.043	-0.049	16.700	0.178	0.178	0.000	0.000	0.000	0.000
272	C	370	LYS	1	0.965	0.971	20.079	12.519	12.519	0.000	0.000	0.000	0.000
273	C	371	ARG	1	0.945	1.007	20.328	14.265	14.265	0.000	0.000	0.000	0.000
274	C	372	CYS	0	0.038	0.014	19.010	-0.901	-0.901	0.000	0.000	0.000	0.000
275	C	373	MET	0	-0.036	0.000	12.873	0.157	0.157	0.000	0.000	0.000	0.000
276	C	374	LYS	1	0.923	0.980	15.876	17.824	17.824	0.000	0.000	0.000	0.000
277	C	375	THR	0	-0.008	-0.026	17.963	0.358	0.358	0.000	0.000	0.000	0.000
278	C	376	LEU	0	0.013	0.024	15.427	0.157	0.157	0.000	0.000	0.000	0.000
279	C	377	ASN	0	0.023	0.012	19.678	-0.236	-0.236	0.000	0.000	0.000	0.000
280	C	378	ALA	0	-0.032	0.000	19.718	-0.120	-0.120	0.000	0.000	0.000	0.000
281	C	379	HIS	0	0.032	0.008	21.509	-0.652	-0.652	0.000	0.000	0.000	0.000
282	C	380	GLU	-1	-0.930	-0.981	24.697	-10.466	-10.466	0.000	0.000	0.000	0.000
283	C	381	HIS	0	-0.024	0.006	27.629	0.243	0.243	0.000	0.000	0.000	0.000
284	C	382	PHE	0	-0.025	-0.022	26.996	-0.339	-0.339	0.000	0.000	0.000	0.000
285	C	383	VAL	0	0.013	0.012	20.721	-0.099	-0.099	0.000	0.000	0.000	0.000
286	C	384	THR	0	-0.034	-0.023	23.631	-0.002	-0.002	0.000	0.000	0.000	0.000
287	C	385	SER	0	-0.023	-0.011	20.132	0.194	0.194	0.000	0.000	0.000	0.000
288	C	386	LEU	0	-0.046	-0.014	14.277	0.204	0.204	0.000	0.000	0.000	0.000
289	C	387	ASP	-1	-0.834	-0.928	13.930	-21.760	-21.760	0.000	0.000	0.000	0.000
290	C	388	PHE	0	0.036	0.009	5.221	0.303	0.303	0.000	0.000	0.000	0.000
291	C	389	HIS	0	0.149	0.084	8.033	-1.444	-1.444	0.000	0.000	0.000	0.000
292	C	390	LYS	1	0.926	0.956	6.153	31.509	31.509	0.000	0.000	0.000	0.000
293	C	391	THR	0	-0.053	-0.027	4.327	-6.935	-6.749	-0.001	-0.014	-0.171	0.000
294	C	392	ALA	0	0.013	-0.003	4.193	-13.458	-13.312	-0.001	-0.053	-0.092	0.000
295	C	393	PRO	0	-0.051	-0.025	5.826	-1.942	-1.942	0.000	0.000	0.000	0.000
296	C	394	TYR	0	0.044	0.018	6.589	4.122	4.122	0.000	0.000	0.000	0.000
297	C	395	VAL	0	-0.040	-0.012	9.221	-1.567	-1.567	0.000	0.000	0.000	0.000
298	C	396	VAL	0	0.016	0.003	11.779	1.391	1.391	0.000	0.000	0.000	0.000
299	C	397	THR	0	-0.035	-0.035	15.370	-0.266	-0.266	0.000	0.000	0.000	0.000
300	C	398	GLY	0	0.020	0.034	18.416	0.371	0.371	0.000	0.000	0.000	0.000
301	C	399	SER	0	0.006	-0.070	21.953	0.080	0.080	0.000	0.000	0.000	0.000
302	C	400	VAL	0	0.033	0.022	25.061	0.193	0.193	0.000	0.000	0.000	0.000
303	C	401	ASP	-1	-0.810	-0.858	26.416	-11.790	-11.790	0.000	0.000	0.000	0.000
304	C	402	GLN	0	-0.068	-0.029	28.132	0.405	0.405	0.000	0.000	0.000	0.000
305	C	403	THR	0	-0.028	-0.014	24.491	-0.030	-0.030	0.000	0.000	0.000	0.000
306	C	404	VAL	0	-0.002	-0.008	19.543	-0.272	-0.272	0.000	0.000	0.000	0.000
307	C	405	LYS	1	0.754	0.857	19.116	13.935	13.935	0.000	0.000	0.000	0.000
308	C	406	VAL	0	0.059	0.015	14.134	-0.784	-0.784	0.000	0.000	0.000	0.000
309	C	407	TRP	0	-0.047	-0.020	13.494	0.799	0.799	0.000	0.000	0.000	0.000
310	C	408	GLU	-1	-0.879	-0.962	9.771	-24.822	-24.822	0.000	0.000	0.000	0.000

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