FMO DATABASE

FMODB ID: 7MJ7K

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	OptAll
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	-4895659.229143
FMO2-HF: Nuclear repulsion	4769679.176604
FMO2-HF: Total energy	-125980.052539
FMO2-MP2: Total energy	-126339.349736

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.
-38.421	-32.575	7.33	-4.916	-8.26	-0.057

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 : 0.909 / q_NPA : 0.948

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	-0.037	-0.036	2.351	-43.876	-38.891	7.332	-4.799	-7.518	-0.057
4	C	95	ILE	0	-0.012	0.010	4.822	7.154	7.238	-0.001	-0.008	-0.075	0.000
5	C	96	PRO	0	-0.002	0.000	8.169	0.523	0.523	0.000	0.000	0.000	0.000
6	C	97	ARG	1	0.933	0.947	10.010	24.566	24.566	0.000	0.000	0.000	0.000
7	C	98	PRO	0	-0.014	-0.004	12.448	0.334	0.334	0.000	0.000	0.000	0.000
8	C	99	PRO	0	0.025	0.028	15.594	0.006	0.006	0.000	0.000	0.000	0.000
9	C	100	GLU	-1	-0.827	-0.904	17.258	-15.000	-15.000	0.000	0.000	0.000	0.000
10	C	101	LYS	1	0.772	0.851	15.351	20.242	20.242	0.000	0.000	0.000	0.000
11	C	102	TYR	0	-0.003	-0.004	16.972	0.826	0.826	0.000	0.000	0.000	0.000
12	C	103	ALA	0	0.005	-0.002	19.685	-0.401	-0.401	0.000	0.000	0.000	0.000
13	C	104	LEU	0	0.010	0.021	20.008	0.628	0.628	0.000	0.000	0.000	0.000
14	C	105	SER	0	0.013	0.005	23.821	0.161	0.161	0.000	0.000	0.000	0.000
15	C	106	GLY	0	0.034	-0.001	27.353	0.039	0.039	0.000	0.000	0.000	0.000
16	C	107	HIS	1	0.750	0.880	25.462	12.015	12.015	0.000	0.000	0.000	0.000
17	C	108	ARG	1	0.922	0.948	29.772	8.808	8.808	0.000	0.000	0.000	0.000
18	C	109	SER	0	0.008	0.015	31.846	0.351	0.351	0.000	0.000	0.000	0.000
19	C	110	PRO	0	0.013	0.002	29.407	-0.398	-0.398	0.000	0.000	0.000	0.000
20	C	111	VAL	0	0.005	0.012	23.281	0.075	0.075	0.000	0.000	0.000	0.000
21	C	112	THR	0	-0.064	-0.048	25.704	-0.296	-0.296	0.000	0.000	0.000	0.000
22	C	113	ARG	1	0.852	0.914	21.279	13.028	13.028	0.000	0.000	0.000	0.000
23	C	114	VAL	0	-0.001	-0.002	17.674	0.490	0.490	0.000	0.000	0.000	0.000
24	C	115	ILE	0	-0.037	-0.003	16.584	-0.279	-0.279	0.000	0.000	0.000	0.000
25	C	116	PHE	0	0.026	0.005	11.229	0.362	0.362	0.000	0.000	0.000	0.000
26	C	117	HIS	0	0.001	0.012	14.725	-0.165	-0.165	0.000	0.000	0.000	0.000
27	C	118	PRO	0	-0.067	-0.033	13.218	-1.375	-1.375	0.000	0.000	0.000	0.000
28	C	119	VAL	0	-0.045	-0.021	12.671	-1.124	-1.124	0.000	0.000	0.000	0.000
29	C	120	PHE	0	0.000	-0.004	13.894	-0.379	-0.379	0.000	0.000	0.000	0.000
30	C	121	SER	0	0.038	0.021	14.140	-0.946	-0.946	0.000	0.000	0.000	0.000
31	C	122	VAL	0	-0.027	-0.017	15.196	0.500	0.500	0.000	0.000	0.000	0.000
32	C	123	MET	0	-0.026	-0.006	15.912	-1.045	-1.045	0.000	0.000	0.000	0.000
33	C	124	VAL	0	-0.018	-0.011	17.627	1.139	1.139	0.000	0.000	0.000	0.000
34	C	125	SER	0	0.028	0.015	20.341	-0.307	-0.307	0.000	0.000	0.000	0.000
35	C	126	ALA	0	-0.003	0.001	22.967	0.602	0.602	0.000	0.000	0.000	0.000
36	C	127	SER	0	0.025	-0.019	25.863	-0.268	-0.268	0.000	0.000	0.000	0.000
37	C	128	GLU	-1	-0.818	-0.914	28.658	-9.825	-9.825	0.000	0.000	0.000	0.000
38	C	129	ASP	-1	-0.839	-0.866	31.281	-10.119	-10.119	0.000	0.000	0.000	0.000
39	C	130	ALA	0	-0.009	0.025	33.030	0.244	0.244	0.000	0.000	0.000	0.000
40	C	131	THR	0	-0.089	-0.078	30.267	0.257	0.257	0.000	0.000	0.000	0.000
41	C	132	ILE	0	0.015	0.022	25.337	-0.279	-0.279	0.000	0.000	0.000	0.000
42	C	133	LYS	1	0.849	0.917	25.935	11.229	11.229	0.000	0.000	0.000	0.000
43	C	134	VAL	0	-0.006	0.006	21.734	-0.548	-0.548	0.000	0.000	0.000	0.000
44	C	135	TRP	0	0.037	-0.006	20.716	0.772	0.772	0.000	0.000	0.000	0.000
45	C	136	ASP	-1	-0.746	-0.836	18.792	-17.893	-17.893	0.000	0.000	0.000	0.000
46	C	137	TYR	0	-0.083	-0.067	11.735	0.075	0.075	0.000	0.000	0.000	0.000
47	C	138	GLU	-1	-0.863	-0.921	12.856	-23.880	-23.880	0.000	0.000	0.000	0.000
48	C	139	THR	0	-0.077	-0.025	16.350	0.403	0.403	0.000	0.000	0.000	0.000
49	C	140	GLY	0	-0.029	-0.012	20.016	0.537	0.537	0.000	0.000	0.000	0.000
50	C	141	ASP	-1	-0.870	-0.937	21.418	-11.508	-11.508	0.000	0.000	0.000	0.000
51	C	142	PHE	0	-0.082	-0.051	23.887	-0.383	-0.383	0.000	0.000	0.000	0.000
52	C	143	GLU	-1	-0.843	-0.911	22.192	-13.398	-13.398	0.000	0.000	0.000	0.000
53	C	144	ARG	1	0.817	0.889	23.289	13.156	13.156	0.000	0.000	0.000	0.000
54	C	145	THR	0	-0.036	-0.018	27.093	-0.196	-0.196	0.000	0.000	0.000	0.000
55	C	146	LEU	0	0.014	0.032	27.129	0.287	0.287	0.000	0.000	0.000	0.000
56	C	147	LYS	1	0.936	0.953	30.613	9.003	9.003	0.000	0.000	0.000	0.000
57	C	148	GLY	0	0.055	0.019	33.807	0.056	0.056	0.000	0.000	0.000	0.000
58	C	149	HIS	1	0.734	0.861	30.775	9.956	9.956	0.000	0.000	0.000	0.000
59	C	150	THR	0	-0.038	-0.031	35.354	0.025	0.025	0.000	0.000	0.000	0.000
60	C	151	ASP	-1	-0.903	-0.940	36.937	-8.255	-8.255	0.000	0.000	0.000	0.000
61	C	152	SER	0	0.021	-0.015	32.835	-0.170	-0.170	0.000	0.000	0.000	0.000
62	C	153	VAL	0	-0.044	-0.009	28.179	0.054	0.054	0.000	0.000	0.000	0.000
63	C	154	GLN	0	-0.006	0.000	28.099	-0.151	-0.151	0.000	0.000	0.000	0.000
64	C	155	ASP	-1	-0.768	-0.827	23.493	-13.846	-13.846	0.000	0.000	0.000	0.000
65	C	156	ILE	0	-0.034	-0.018	21.386	0.591	0.591	0.000	0.000	0.000	0.000
66	C	157	SER	0	0.013	0.018	20.712	-0.627	-0.627	0.000	0.000	0.000	0.000
67	C	158	PHE	0	0.025	0.027	17.962	0.716	0.716	0.000	0.000	0.000	0.000
68	C	159	ASP	-1	-0.764	-0.854	20.492	-14.199	-14.199	0.000	0.000	0.000	0.000
69	C	160	HIS	0	0.021	0.006	15.213	0.061	0.061	0.000	0.000	0.000	0.000
70	C	161	SER	0	0.005	-0.027	16.962	-0.785	-0.785	0.000	0.000	0.000	0.000
71	C	162	GLY	0	-0.019	0.003	18.658	-0.198	-0.198	0.000	0.000	0.000	0.000
72	C	163	LYS	1	0.825	0.901	19.447	12.365	12.365	0.000	0.000	0.000	0.000
73	C	164	LEU	0	-0.038	-0.009	22.943	0.729	0.729	0.000	0.000	0.000	0.000
74	C	165	LEU	0	0.022	0.012	22.070	-0.605	-0.605	0.000	0.000	0.000	0.000
75	C	166	ALA	0	0.036	0.026	24.475	0.654	0.654	0.000	0.000	0.000	0.000
76	C	167	SER	0	-0.024	-0.013	25.263	-0.336	-0.336	0.000	0.000	0.000	0.000
77	C	168	CYS	0	-0.036	-0.017	27.725	0.435	0.435	0.000	0.000	0.000	0.000
78	C	169	SER	0	-0.020	-0.047	29.810	-0.196	-0.196	0.000	0.000	0.000	0.000
79	C	170	ALA	0	0.050	0.028	32.804	0.105	0.105	0.000	0.000	0.000	0.000
80	C	171	ASP	-1	-0.688	-0.802	35.735	-8.883	-8.883	0.000	0.000	0.000	0.000
81	C	172	MET	0	-0.042	0.004	37.001	0.134	0.134	0.000	0.000	0.000	0.000
82	C	173	THR	0	-0.028	-0.027	35.000	0.158	0.158	0.000	0.000	0.000	0.000
83	C	174	ILE	0	-0.015	-0.010	29.992	-0.319	-0.319	0.000	0.000	0.000	0.000
84	C	175	LYS	1	0.804	0.899	31.691	9.069	9.069	0.000	0.000	0.000	0.000
85	C	176	LEU	0	0.003	0.003	28.006	-0.428	-0.428	0.000	0.000	0.000	0.000
86	C	177	TRP	0	-0.034	-0.036	27.602	0.553	0.553	0.000	0.000	0.000	0.000
87	C	178	ASP	-1	-0.724	-0.863	27.277	-11.410	-11.410	0.000	0.000	0.000	0.000
88	C	179	PHE	0	-0.012	-0.015	21.030	0.104	0.104	0.000	0.000	0.000	0.000
89	C	180	GLN	0	-0.093	-0.049	24.958	-0.285	-0.285	0.000	0.000	0.000	0.000
90	C	181	GLY	0	-0.003	-0.001	27.378	0.179	0.179	0.000	0.000	0.000	0.000
91	C	182	PHE	0	-0.034	-0.009	28.405	-0.221	-0.221	0.000	0.000	0.000	0.000
92	C	183	GLU	-1	-0.846	-0.926	30.557	-9.102	-9.102	0.000	0.000	0.000	0.000
93	C	184	CYS	0	0.002	0.009	31.601	-0.299	-0.299	0.000	0.000	0.000	0.000
94	C	185	ILE	0	-0.007	0.015	29.715	0.302	0.302	0.000	0.000	0.000	0.000
95	C	186	ARG	1	0.854	0.946	33.231	9.416	9.416	0.000	0.000	0.000	0.000
96	C	187	THR	0	0.018	0.003	33.906	-0.292	-0.292	0.000	0.000	0.000	0.000
97	C	188	MET	0	0.005	0.037	31.305	0.276	0.276	0.000	0.000	0.000	0.000
98	C	189	HIS	0	0.025	0.005	36.242	-0.058	-0.058	0.000	0.000	0.000	0.000
99	C	190	GLY	0	0.043	0.004	38.810	0.048	0.048	0.000	0.000	0.000	0.000
100	C	191	HIS	0	-0.044	-0.005	34.172	-0.272	-0.272	0.000	0.000	0.000	0.000
101	C	192	ASP	-1	-0.899	-0.939	38.623	-7.439	-7.439	0.000	0.000	0.000	0.000
102	C	193	HIS	0	-0.020	-0.029	39.047	-0.061	-0.061	0.000	0.000	0.000	0.000
103	C	194	ASN	0	-0.023	-0.031	33.846	-0.297	-0.297	0.000	0.000	0.000	0.000
104	C	195	VAL	0	0.021	0.025	31.648	-0.068	-0.068	0.000	0.000	0.000	0.000
105	C	196	SER	0	0.019	0.019	30.013	-0.087	-0.087	0.000	0.000	0.000	0.000
106	C	197	SER	0	-0.086	-0.069	25.549	-0.540	-0.540	0.000	0.000	0.000	0.000
107	C	198	VAL	0	0.034	-0.008	25.274	0.499	0.499	0.000	0.000	0.000	0.000
108	C	199	SER	0	-0.024	-0.018	22.464	-0.579	-0.579	0.000	0.000	0.000	0.000
109	C	200	ILE	0	-0.022	-0.010	22.480	0.621	0.621	0.000	0.000	0.000	0.000
110	C	201	MET	0	-0.044	-0.014	22.148	-0.403	-0.403	0.000	0.000	0.000	0.000
111	C	202	PRO	0	0.016	0.002	19.701	-0.025	-0.025	0.000	0.000	0.000	0.000
112	C	203	ASN	0	-0.046	-0.014	21.135	-0.479	-0.479	0.000	0.000	0.000	0.000
113	C	204	GLY	0	0.059	0.023	24.069	0.238	0.238	0.000	0.000	0.000	0.000
114	C	205	ASP	-1	-0.869	-0.928	24.943	-10.758	-10.758	0.000	0.000	0.000	0.000
115	C	206	HIS	0	-0.009	-0.020	27.350	0.404	0.404	0.000	0.000	0.000	0.000
116	C	207	ILE	0	-0.026	-0.004	26.660	-0.568	-0.568	0.000	0.000	0.000	0.000
117	C	208	VAL	0	0.029	0.013	26.165	0.496	0.496	0.000	0.000	0.000	0.000
118	C	209	SER	0	-0.003	-0.026	27.758	-0.303	-0.303	0.000	0.000	0.000	0.000
119	C	210	ALA	0	-0.023	-0.011	29.832	0.236	0.236	0.000	0.000	0.000	0.000
120	C	211	SER	0	0.050	0.006	31.545	-0.104	-0.104	0.000	0.000	0.000	0.000
121	C	212	ARG	1	0.923	0.953	34.465	8.449	8.449	0.000	0.000	0.000	0.000
122	C	213	ASP	-1	-0.779	-0.852	37.244	-8.284	-8.284	0.000	0.000	0.000	0.000
123	C	214	LYS	1	0.723	0.862	36.847	8.002	8.002	0.000	0.000	0.000	0.000
124	C	215	THR	0	-0.047	-0.018	36.293	0.079	0.079	0.000	0.000	0.000	0.000
125	C	216	ILE	0	0.000	0.003	30.465	-0.217	-0.217	0.000	0.000	0.000	0.000
126	C	217	LYS	1	0.858	0.922	32.545	8.641	8.641	0.000	0.000	0.000	0.000
127	C	218	MET	0	0.015	0.005	29.904	-0.526	-0.526	0.000	0.000	0.000	0.000
128	C	219	TRP	0	-0.043	-0.027	31.440	0.501	0.501	0.000	0.000	0.000	0.000
129	C	220	GLU	-1	-0.821	-0.874	31.187	-9.210	-9.210	0.000	0.000	0.000	0.000
130	C	221	VAL	0	-0.003	-0.005	27.644	0.273	0.273	0.000	0.000	0.000	0.000
131	C	222	GLN	0	-0.011	-0.021	31.047	0.309	0.309	0.000	0.000	0.000	0.000
132	C	223	THR	0	-0.042	-0.049	33.626	0.186	0.186	0.000	0.000	0.000	0.000
133	C	224	GLY	0	0.016	-0.015	35.082	0.167	0.167	0.000	0.000	0.000	0.000
134	C	225	TYR	0	-0.013	-0.001	36.088	0.134	0.134	0.000	0.000	0.000	0.000
135	C	226	CYS	0	0.008	0.001	36.118	-0.302	-0.302	0.000	0.000	0.000	0.000
136	C	227	VAL	0	-0.008	0.010	35.195	0.184	0.184	0.000	0.000	0.000	0.000
137	C	228	LYS	1	0.852	0.907	33.846	9.165	9.165	0.000	0.000	0.000	0.000
138	C	229	THR	0	-0.020	-0.022	35.917	-0.030	-0.030	0.000	0.000	0.000	0.000
139	C	230	PHE	0	-0.011	0.011	31.522	0.139	0.139	0.000	0.000	0.000	0.000
140	C	231	THR	0	0.037	0.011	36.031	-0.075	-0.075	0.000	0.000	0.000	0.000
141	C	232	GLY	0	-0.020	-0.021	37.820	0.038	0.038	0.000	0.000	0.000	0.000
142	C	233	HIS	0	0.042	0.038	32.209	-0.124	-0.124	0.000	0.000	0.000	0.000
143	C	234	ARG	1	0.946	0.955	37.086	7.741	7.741	0.000	0.000	0.000	0.000
144	C	235	GLU	-1	-0.876	-0.942	37.536	-7.784	-7.784	0.000	0.000	0.000	0.000
145	C	236	TRP	0	0.015	0.006	32.898	-0.015	-0.015	0.000	0.000	0.000	0.000
146	C	237	VAL	0	0.006	0.013	30.442	-0.160	-0.160	0.000	0.000	0.000	0.000
147	C	238	ARG	1	0.843	0.929	29.130	10.488	10.488	0.000	0.000	0.000	0.000
148	C	239	MET	0	0.006	0.003	20.809	-0.179	-0.179	0.000	0.000	0.000	0.000
149	C	240	VAL	0	0.028	0.009	25.871	0.295	0.295	0.000	0.000	0.000	0.000
150	C	241	ARG	1	0.835	0.891	19.924	14.073	14.073	0.000	0.000	0.000	0.000
151	C	242	PRO	0	0.038	0.025	21.428	0.224	0.224	0.000	0.000	0.000	0.000
152	C	243	ASN	0	-0.040	-0.022	19.840	-0.278	-0.278	0.000	0.000	0.000	0.000
153	C	244	GLN	0	-0.028	-0.028	15.422	-0.422	-0.422	0.000	0.000	0.000	0.000
154	C	245	ASP	-1	-0.794	-0.880	18.054	-14.991	-14.991	0.000	0.000	0.000	0.000
155	C	246	GLY	0	-0.015	0.002	21.171	0.610	0.610	0.000	0.000	0.000	0.000
156	C	247	THR	0	-0.027	-0.007	23.259	0.712	0.712	0.000	0.000	0.000	0.000
157	C	248	LEU	0	-0.032	-0.023	24.321	0.606	0.606	0.000	0.000	0.000	0.000
158	C	249	ILE	0	0.001	0.003	24.316	-0.507	-0.507	0.000	0.000	0.000	0.000
159	C	250	ALA	0	0.023	0.027	23.363	0.424	0.424	0.000	0.000	0.000	0.000
160	C	251	SER	0	0.009	-0.014	25.406	-0.081	-0.081	0.000	0.000	0.000	0.000
161	C	252	CYS	0	-0.006	0.025	25.847	0.141	0.141	0.000	0.000	0.000	0.000
162	C	253	SER	0	-0.008	-0.028	28.385	-0.001	-0.001	0.000	0.000	0.000	0.000
163	C	254	ASN	0	0.047	-0.003	31.734	-0.228	-0.228	0.000	0.000	0.000	0.000
164	C	255	ASP	-1	-0.789	-0.858	34.477	-8.970	-8.970	0.000	0.000	0.000	0.000
165	C	256	GLN	0	-0.033	-0.006	33.124	-0.009	-0.009	0.000	0.000	0.000	0.000
166	C	257	THR	0	-0.004	0.002	32.082	-0.081	-0.081	0.000	0.000	0.000	0.000
167	C	258	VAL	0	-0.004	-0.003	25.817	-0.272	-0.272	0.000	0.000	0.000	0.000
168	C	259	ARG	1	0.817	0.900	28.955	9.319	9.319	0.000	0.000	0.000	0.000
169	C	260	VAL	0	0.005	0.004	25.699	-0.466	-0.466	0.000	0.000	0.000	0.000
170	C	261	TRP	0	-0.025	-0.032	28.311	0.602	0.602	0.000	0.000	0.000	0.000
171	C	262	VAL	0	-0.010	0.006	28.593	-0.456	-0.456	0.000	0.000	0.000	0.000
172	C	263	VAL	0	0.019	0.010	28.249	0.415	0.415	0.000	0.000	0.000	0.000
173	C	264	ALA	0	0.016	0.007	30.441	0.292	0.292	0.000	0.000	0.000	0.000
174	C	265	THR	0	0.016	-0.035	33.169	0.168	0.168	0.000	0.000	0.000	0.000
175	C	266	LYN	0	-0.028	0.026	33.815	0.166	0.166	0.000	0.000	0.000	0.000
176	C	267	GLU	-1	-0.767	-0.849	33.638	-9.027	-9.027	0.000	0.000	0.000	0.000
177	C	268	CYS	0	-0.062	-0.049	32.476	-0.232	-0.232	0.000	0.000	0.000	0.000
178	C	269	LYS	1	0.884	0.931	30.350	9.778	9.778	0.000	0.000	0.000	0.000
179	C	270	ALA	0	0.031	0.030	29.182	0.027	0.027	0.000	0.000	0.000	0.000
180	C	271	GLU	-1	-0.763	-0.861	31.330	-8.827	-8.827	0.000	0.000	0.000	0.000
181	C	272	LEU	0	-0.035	0.000	26.869	0.116	0.116	0.000	0.000	0.000	0.000
182	C	273	ARG	1	0.903	0.917	30.943	8.510	8.510	0.000	0.000	0.000	0.000
183	C	274	GLU	-1	-0.890	-0.930	31.423	-9.071	-9.071	0.000	0.000	0.000	0.000
184	C	275	HIS	0	-0.076	-0.029	26.689	-0.594	-0.594	0.000	0.000	0.000	0.000
185	C	276	ARG	1	0.922	0.949	31.733	9.199	9.199	0.000	0.000	0.000	0.000
186	C	277	HIS	0	0.009	0.010	32.593	0.089	0.089	0.000	0.000	0.000	0.000
187	C	278	VAL	0	-0.021	-0.012	31.166	-0.169	-0.169	0.000	0.000	0.000	0.000
188	C	279	VAL	0	0.004	0.012	26.689	-0.274	-0.274	0.000	0.000	0.000	0.000
189	C	280	GLU	-1	-0.800	-0.882	26.014	-10.716	-10.716	0.000	0.000	0.000	0.000
190	C	281	CYS	0	-0.054	-0.025	21.028	-0.490	-0.490	0.000	0.000	0.000	0.000
191	C	282	ILE	0	0.015	-0.002	21.818	0.338	0.338	0.000	0.000	0.000	0.000
192	C	283	SER	0	-0.019	-0.004	15.674	-0.377	-0.377	0.000	0.000	0.000	0.000
193	C	284	TRP	0	0.033	0.007	17.210	0.386	0.386	0.000	0.000	0.000	0.000
194	C	285	ALA	0	-0.009	-0.009	14.598	-1.152	-1.152	0.000	0.000	0.000	0.000
195	C	286	PRO	0	-0.003	0.016	10.237	0.699	0.699	0.000	0.000	0.000	0.000
196	C	287	GLU	-1	-0.780	-0.866	7.755	-31.877	-31.877	0.000	0.000	0.000	0.000
197	C	288	SER	0	-0.033	-0.028	10.292	-1.110	-1.110	0.000	0.000	0.000	0.000
198	C	289	SER	0	0.080	0.045	11.975	0.585	0.585	0.000	0.000	0.000	0.000
199	C	290	TYR	0	-0.032	-0.016	10.952	1.473	1.473	0.000	0.000	0.000	0.000
200	C	291	SER	0	-0.011	-0.020	14.778	1.355	1.355	0.000	0.000	0.000	0.000
201	C	292	SER	0	0.047	0.009	16.138	0.880	0.880	0.000	0.000	0.000	0.000
202	C	293	ILE	0	-0.054	-0.028	15.781	0.633	0.633	0.000	0.000	0.000	0.000
203	C	294	SER	0	-0.108	-0.061	18.989	0.592	0.592	0.000	0.000	0.000	0.000
204	C	295	GLU	-1	-0.894	-0.958	20.554	-11.305	-11.305	0.000	0.000	0.000	0.000
205	C	296	ALA	0	-0.011	0.023	21.458	0.227	0.227	0.000	0.000	0.000	0.000
206	C	297	THR	0	-0.081	-0.056	23.546	0.353	0.353	0.000	0.000	0.000	0.000
207	C	298	GLY	0	0.078	0.035	27.400	-0.074	-0.074	0.000	0.000	0.000	0.000
208	C	299	SER	0	-0.058	-0.031	30.779	0.456	0.456	0.000	0.000	0.000	0.000
209	C	300	GLU	-1	-0.992	-0.973	28.464	-9.771	-9.771	0.000	0.000	0.000	0.000
210	C	308	GLY	0	0.071	0.040	21.587	0.249	0.249	0.000	0.000	0.000	0.000
211	C	309	PRO	0	-0.079	-0.035	20.444	-0.802	-0.802	0.000	0.000	0.000	0.000
212	C	310	PHE	0	0.032	0.009	17.737	0.436	0.436	0.000	0.000	0.000	0.000
213	C	311	LEU	0	-0.034	-0.019	19.061	-0.661	-0.661	0.000	0.000	0.000	0.000
214	C	312	LEU	0	0.009	0.008	15.814	0.450	0.450	0.000	0.000	0.000	0.000
215	C	313	SER	0	0.024	-0.012	20.251	0.158	0.158	0.000	0.000	0.000	0.000
216	C	314	GLY	0	0.015	0.008	23.005	-0.194	-0.194	0.000	0.000	0.000	0.000
217	C	315	SER	0	0.052	0.035	23.789	0.361	0.361	0.000	0.000	0.000	0.000
218	C	316	ARG	1	0.860	0.913	27.330	9.829	9.829	0.000	0.000	0.000	0.000
219	C	317	ASP	-1	-0.787	-0.874	28.561	-10.307	-10.307	0.000	0.000	0.000	0.000
220	C	318	LYS	1	0.818	0.926	27.205	10.478	10.478	0.000	0.000	0.000	0.000
221	C	319	THR	0	-0.065	-0.033	25.581	-0.530	-0.530	0.000	0.000	0.000	0.000
222	C	320	ILE	0	-0.003	-0.002	19.639	-0.011	-0.011	0.000	0.000	0.000	0.000
223	C	321	LYS	1	0.825	0.920	23.240	11.340	11.340	0.000	0.000	0.000	0.000
224	C	322	MET	0	0.000	0.004	19.051	-0.922	-0.922	0.000	0.000	0.000	0.000
225	C	323	TRP	0	-0.001	-0.014	21.946	0.808	0.808	0.000	0.000	0.000	0.000
226	C	324	ASP	-1	-0.735	-0.822	22.402	-12.889	-12.889	0.000	0.000	0.000	0.000
227	C	325	VAL	0	-0.039	-0.029	23.737	0.530	0.530	0.000	0.000	0.000	0.000
228	C	326	SER	0	-0.118	-0.078	25.929	0.486	0.486	0.000	0.000	0.000	0.000
229	C	327	THR	0	-0.010	-0.028	27.806	0.445	0.445	0.000	0.000	0.000	0.000
230	C	328	GLY	0	-0.001	0.002	28.587	0.353	0.353	0.000	0.000	0.000	0.000
231	C	329	MET	0	0.008	0.012	28.315	0.217	0.217	0.000	0.000	0.000	0.000
232	C	330	CYS	0	-0.035	-0.030	26.548	-0.574	-0.574	0.000	0.000	0.000	0.000
233	C	331	LEU	0	0.036	0.037	22.488	0.070	0.070	0.000	0.000	0.000	0.000
234	C	332	MET	0	-0.035	-0.014	20.682	-0.456	-0.456	0.000	0.000	0.000	0.000
235	C	333	THR	0	-0.007	-0.015	24.273	0.266	0.266	0.000	0.000	0.000	0.000
236	C	334	LEU	0	-0.043	-0.015	18.875	0.199	0.199	0.000	0.000	0.000	0.000
237	C	335	VAL	0	0.020	-0.005	23.229	0.233	0.233	0.000	0.000	0.000	0.000
238	C	336	GLY	0	-0.009	-0.018	23.831	-0.337	-0.337	0.000	0.000	0.000	0.000
239	C	337	HIS	0	-0.003	-0.018	21.215	0.531	0.531	0.000	0.000	0.000	0.000
240	C	338	ASP	-1	-0.813	-0.907	25.686	-10.695	-10.695	0.000	0.000	0.000	0.000
241	C	339	ASN	0	-0.037	-0.016	27.460	0.613	0.613	0.000	0.000	0.000	0.000
242	C	340	TRP	0	0.013	0.000	27.317	-0.249	-0.249	0.000	0.000	0.000	0.000
243	C	341	VAL	0	-0.017	0.000	21.760	-0.258	-0.258	0.000	0.000	0.000	0.000
244	C	342	ARG	1	0.728	0.827	22.860	11.944	11.944	0.000	0.000	0.000	0.000
245	C	343	GLY	0	0.040	0.003	19.259	0.010	0.010	0.000	0.000	0.000	0.000
246	C	344	VAL	0	-0.023	-0.027	17.319	-0.047	-0.047	0.000	0.000	0.000	0.000
247	C	345	LEU	0	0.007	0.014	12.498	0.170	0.170	0.000	0.000	0.000	0.000
248	C	346	PHE	0	0.056	0.021	10.891	-0.254	-0.254	0.000	0.000	0.000	0.000
249	C	347	HIS	0	0.014	0.009	4.097	0.975	1.217	-0.001	-0.021	-0.220	0.000
250	C	348	SER	0	0.037	0.013	3.716	3.895	4.074	0.002	-0.027	-0.154	0.000
251	C	349	GLY	0	0.036	0.033	5.505	-0.443	-0.443	0.000	0.000	0.000	0.000
252	C	350	GLY	0	-0.019	-0.017	6.211	3.689	3.689	0.000	0.000	0.000	0.000
253	C	351	LYS	1	0.816	0.922	5.763	39.376	39.376	0.000	0.000	0.000	0.000
254	C	352	PHE	0	-0.031	-0.018	8.414	2.125	2.125	0.000	0.000	0.000	0.000
255	C	353	ILE	0	0.021	0.019	11.102	-1.157	-1.157	0.000	0.000	0.000	0.000
256	C	354	LEU	0	-0.004	0.005	10.468	0.412	0.412	0.000	0.000	0.000	0.000
257	C	355	SER	0	0.015	-0.002	13.756	1.172	1.172	0.000	0.000	0.000	0.000
258	C	356	CYS	0	-0.030	0.012	17.222	-0.387	-0.387	0.000	0.000	0.000	0.000
259	C	357	ALA	0	0.071	0.031	19.726	0.339	0.339	0.000	0.000	0.000	0.000
260	C	358	ASP	-1	-0.727	-0.841	23.513	-11.398	-11.398	0.000	0.000	0.000	0.000
261	C	359	ASP	-1	-0.804	-0.895	24.311	-12.454	-12.454	0.000	0.000	0.000	0.000
262	C	360	LYS	1	0.867	0.943	25.466	10.400	10.400	0.000	0.000	0.000	0.000
263	C	361	THR	0	-0.035	-0.028	21.180	-0.438	-0.438	0.000	0.000	0.000	0.000
264	C	362	LEU	0	-0.006	0.014	14.476	-0.010	-0.010	0.000	0.000	0.000	0.000
265	C	363	ARG	1	0.790	0.879	17.634	13.703	13.703	0.000	0.000	0.000	0.000
266	C	364	VAL	0	0.006	-0.004	12.084	-0.997	-0.997	0.000	0.000	0.000	0.000
267	C	365	TRP	0	0.005	-0.021	14.411	1.293	1.293	0.000	0.000	0.000	0.000
268	C	366	ASP	-1	-0.787	-0.881	14.204	-21.300	-21.300	0.000	0.000	0.000	0.000
269	C	367	TYR	0	0.004	-0.019	12.745	2.094	2.094	0.000	0.000	0.000	0.000
270	C	368	LYS	1	0.925	0.967	14.176	20.194	20.194	0.000	0.000	0.000	0.000
271	C	369	ASN	0	-0.061	-0.057	17.068	-0.103	-0.103	0.000	0.000	0.000	0.000
272	C	370	LYS	1	0.894	0.956	19.969	12.953	12.953	0.000	0.000	0.000	0.000
273	C	371	ARG	1	0.948	0.975	19.330	14.848	14.848	0.000	0.000	0.000	0.000
274	C	372	CYS	0	0.013	0.018	18.291	-0.976	-0.976	0.000	0.000	0.000	0.000
275	C	373	MET	0	-0.045	-0.011	12.039	0.228	0.228	0.000	0.000	0.000	0.000
276	C	374	LYS	1	0.877	0.942	14.967	17.910	17.910	0.000	0.000	0.000	0.000
277	C	375	THR	0	0.059	0.039	17.287	0.051	0.051	0.000	0.000	0.000	0.000
278	C	376	LEU	0	-0.004	0.000	14.682	-0.064	-0.064	0.000	0.000	0.000	0.000
279	C	377	ASN	0	-0.007	-0.005	19.070	0.048	0.048	0.000	0.000	0.000	0.000
280	C	378	ALA	0	0.005	0.009	19.528	-0.109	-0.109	0.000	0.000	0.000	0.000
281	C	379	HIS	0	0.004	-0.016	21.222	-0.751	-0.751	0.000	0.000	0.000	0.000
282	C	380	GLU	-1	-0.901	-0.943	24.350	-10.393	-10.393	0.000	0.000	0.000	0.000
283	C	381	HIS	0	-0.015	-0.007	27.226	0.311	0.311	0.000	0.000	0.000	0.000
284	C	382	PHE	0	-0.005	-0.018	26.421	-0.404	-0.404	0.000	0.000	0.000	0.000
285	C	383	VAL	0	-0.008	0.006	20.394	-0.003	-0.003	0.000	0.000	0.000	0.000
286	C	384	THR	0	0.008	-0.008	22.983	-0.181	-0.181	0.000	0.000	0.000	0.000
287	C	385	SER	0	-0.033	-0.024	19.846	-0.176	-0.176	0.000	0.000	0.000	0.000
288	C	386	LEU	0	0.001	-0.011	14.325	0.209	0.209	0.000	0.000	0.000	0.000
289	C	387	ASP	-1	-0.805	-0.892	13.440	-22.380	-22.380	0.000	0.000	0.000	0.000
290	C	388	PHE	0	-0.028	-0.033	5.197	-0.462	-0.462	0.000	0.000	0.000	0.000
291	C	389	HIS	0	0.108	0.078	7.782	-3.705	-3.705	0.000	0.000	0.000	0.000
292	C	390	LYS	1	0.822	0.884	6.188	30.086	30.086	0.000	0.000	0.000	0.000
293	C	391	THR	0	-0.027	-0.025	4.195	-9.170	-8.952	-0.001	-0.031	-0.186	0.000
294	C	392	ALA	0	0.025	0.017	4.302	-7.065	-6.927	-0.001	-0.030	-0.107	0.000
295	C	393	PRO	0	-0.048	-0.020	5.422	-2.597	-2.597	0.000	0.000	0.000	0.000
296	C	394	TYR	0	0.041	0.010	6.369	4.354	4.354	0.000	0.000	0.000	0.000
297	C	395	VAL	0	-0.048	-0.020	8.933	-1.543	-1.543	0.000	0.000	0.000	0.000
298	C	396	VAL	0	0.031	0.020	11.251	1.504	1.504	0.000	0.000	0.000	0.000
299	C	397	THR	0	-0.075	-0.046	14.953	-0.271	-0.271	0.000	0.000	0.000	0.000
300	C	398	GLY	0	0.061	0.036	18.044	0.333	0.333	0.000	0.000	0.000	0.000
301	C	399	SER	0	-0.027	-0.014	21.726	0.143	0.143	0.000	0.000	0.000	0.000
302	C	400	VAL	0	0.045	0.008	24.913	0.265	0.265	0.000	0.000	0.000	0.000
303	C	401	ASP	-1	-0.770	-0.843	26.000	-12.081	-12.081	0.000	0.000	0.000	0.000
304	C	402	GLN	0	-0.054	-0.029	27.947	0.308	0.308	0.000	0.000	0.000	0.000
305	C	403	THR	0	-0.049	-0.041	24.476	-0.214	-0.214	0.000	0.000	0.000	0.000
306	C	404	VAL	0	-0.020	-0.022	19.760	-0.147	-0.147	0.000	0.000	0.000	0.000
307	C	405	LYS	1	0.761	0.878	19.103	13.862	13.862	0.000	0.000	0.000	0.000
308	C	406	VAL	0	0.037	0.012	13.900	-0.840	-0.840	0.000	0.000	0.000	0.000
309	C	407	TRP	0	-0.009	-0.002	13.174	1.059	1.059	0.000	0.000	0.000	0.000
310	C	408	GLU	-1	-0.769	-0.866	10.417	-24.592	-24.592	0.000	0.000	0.000	0.000

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