FMO DATABASE

FMODB ID: JLY39

Calculation Name: 1VHV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VHV

Chain ID: A

ChEMBL ID:

UniProt ID: O29866

Base Structure: X-ray

Registration Date: 2023-06-22

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	251
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3168339.253945
FMO2-HF: Nuclear repulsion	3070076.714154
FMO2-HF: Total energy	-98262.53979
FMO2-MP2: Total energy	-98549.119708

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:0:SER)

Summations of interaction energy for fragment #1(A:0: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.
-27.487	-25.677	25.577	-12.874	-14.513	-0.117

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.110 / q_NPA : -0.054

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	2	LEU	0	0.017	0.023	3.687	-2.261	-0.305	-0.021	-1.062	-0.873	0.000
4	A	3	THR	0	-0.023	-0.028	6.622	0.933	0.933	0.000	0.000	0.000	0.000
5	A	4	PHE	0	0.037	0.019	9.349	0.008	0.008	0.000	0.000	0.000	0.000
6	A	5	VAL	0	-0.009	-0.021	12.728	0.083	0.083	0.000	0.000	0.000	0.000
7	A	6	GLY	0	0.016	0.017	15.385	0.003	0.003	0.000	0.000	0.000	0.000
8	A	7	LEU	0	-0.021	-0.027	19.014	0.004	0.004	0.000	0.000	0.000	0.000
9	A	8	GLY	0	0.001	0.011	21.032	0.022	0.022	0.000	0.000	0.000	0.000
10	A	9	LEU	0	-0.039	-0.040	24.405	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	10	TRP	0	0.008	0.020	27.665	0.004	0.004	0.000	0.000	0.000	0.000
12	A	11	ASP	-1	-0.749	-0.870	27.203	-0.172	-0.172	0.000	0.000	0.000	0.000
13	A	12	VAL	0	0.064	0.026	23.379	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	13	LYS	1	0.767	0.862	23.012	0.141	0.141	0.000	0.000	0.000	0.000
15	A	14	ASP	-1	-0.853	-0.903	25.127	-0.164	-0.164	0.000	0.000	0.000	0.000
16	A	15	ILE	0	-0.064	-0.007	17.022	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	16	SER	0	0.020	0.008	18.930	0.022	0.022	0.000	0.000	0.000	0.000
18	A	17	VAL	0	0.044	0.009	19.316	-0.030	-0.030	0.000	0.000	0.000	0.000
19	A	18	LYS	1	0.984	0.989	15.361	0.108	0.108	0.000	0.000	0.000	0.000
20	A	19	GLY	0	0.023	0.012	14.994	-0.055	-0.055	0.000	0.000	0.000	0.000
21	A	20	LEU	0	0.027	0.021	15.027	-0.073	-0.073	0.000	0.000	0.000	0.000
22	A	21	GLU	-1	-0.942	-0.982	15.136	-0.180	-0.180	0.000	0.000	0.000	0.000
23	A	22	ALA	0	0.001	-0.003	11.002	-0.025	-0.025	0.000	0.000	0.000	0.000
24	A	23	VAL	0	0.017	0.013	10.714	-0.179	-0.179	0.000	0.000	0.000	0.000
25	A	24	ARG	1	0.927	0.968	12.537	0.212	0.212	0.000	0.000	0.000	0.000
26	A	25	GLU	-1	-0.852	-0.923	9.161	-0.338	-0.338	0.000	0.000	0.000	0.000
27	A	26	ALA	0	-0.028	0.013	7.506	-0.061	-0.061	0.000	0.000	0.000	0.000
28	A	27	ASP	-1	-0.831	-0.904	5.406	-0.607	-0.607	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.892	-0.921	8.001	-1.234	-1.234	0.000	0.000	0.000	0.000
30	A	29	VAL	0	0.026	0.011	9.319	-0.272	-0.272	0.000	0.000	0.000	0.000
31	A	30	TYR	0	-0.025	-0.021	9.920	0.125	0.125	0.000	0.000	0.000	0.000
32	A	31	VAL	0	0.027	0.016	14.353	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	32	GLU	-1	-0.713	-0.813	17.579	-0.355	-0.355	0.000	0.000	0.000	0.000
34	A	33	TYR	0	-0.018	-0.030	20.396	0.009	0.009	0.000	0.000	0.000	0.000
35	A	34	TYR	0	-0.053	-0.047	21.719	0.035	0.035	0.000	0.000	0.000	0.000
36	A	35	THR	0	-0.075	-0.080	21.512	0.037	0.037	0.000	0.000	0.000	0.000
37	A	36	SER	0	-0.040	-0.031	24.456	0.029	0.029	0.000	0.000	0.000	0.000
38	A	37	LYS	1	0.892	0.937	25.826	0.165	0.165	0.000	0.000	0.000	0.000
39	A	38	LEU	0	-0.042	-0.004	23.947	0.013	0.013	0.000	0.000	0.000	0.000
40	A	39	LEU	0	-0.044	-0.011	27.792	0.004	0.004	0.000	0.000	0.000	0.000
41	A	40	SER	0	-0.009	0.006	25.651	0.002	0.002	0.000	0.000	0.000	0.000
42	A	41	SER	0	-0.030	-0.044	26.593	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	42	ILE	0	0.029	0.011	21.064	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.826	-0.897	22.814	-0.254	-0.254	0.000	0.000	0.000	0.000
45	A	44	GLU	-1	-0.821	-0.904	24.562	-0.191	-0.191	0.000	0.000	0.000	0.000
46	A	45	MET	0	-0.048	-0.023	19.422	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	46	GLU	-1	-0.864	-0.927	19.639	-0.394	-0.394	0.000	0.000	0.000	0.000
48	A	47	GLU	-1	-0.986	-0.990	21.128	-0.186	-0.186	0.000	0.000	0.000	0.000
49	A	48	PHE	0	-0.058	-0.024	21.324	0.015	0.015	0.000	0.000	0.000	0.000
50	A	49	PHE	0	-0.032	-0.043	17.191	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	50	GLY	0	-0.019	0.007	18.261	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	51	LYS	1	0.712	0.842	11.834	0.615	0.615	0.000	0.000	0.000	0.000
53	A	52	ARG	1	0.867	0.922	11.552	0.730	0.730	0.000	0.000	0.000	0.000
54	A	53	VAL	0	-0.041	-0.038	15.727	-0.088	-0.088	0.000	0.000	0.000	0.000
55	A	54	VAL	0	-0.025	-0.005	15.449	0.051	0.051	0.000	0.000	0.000	0.000
56	A	55	GLU	-1	-0.884	-0.957	16.918	-0.408	-0.408	0.000	0.000	0.000	0.000
57	A	56	LEU	0	-0.111	-0.049	14.106	-0.034	-0.034	0.000	0.000	0.000	0.000
58	A	57	GLU	-1	-0.828	-0.918	18.817	-0.254	-0.254	0.000	0.000	0.000	0.000
59	A	58	ARG	1	0.775	0.839	19.892	0.215	0.215	0.000	0.000	0.000	0.000
60	A	59	SER	0	-0.003	-0.020	20.458	0.003	0.003	0.000	0.000	0.000	0.000
61	A	60	ASP	-1	-0.918	-0.947	16.272	-0.457	-0.457	0.000	0.000	0.000	0.000
62	A	61	LEU	0	-0.038	-0.016	15.222	-0.092	-0.092	0.000	0.000	0.000	0.000
63	A	62	GLU	-1	-0.799	-0.884	16.887	-0.222	-0.222	0.000	0.000	0.000	0.000
64	A	63	GLU	-1	-0.830	-0.876	17.701	-0.266	-0.266	0.000	0.000	0.000	0.000
65	A	64	ASN	0	-0.043	-0.043	16.679	0.001	0.001	0.000	0.000	0.000	0.000
66	A	65	SER	0	0.033	0.028	13.429	-0.072	-0.072	0.000	0.000	0.000	0.000
67	A	66	PHE	0	-0.023	-0.025	11.323	-0.160	-0.160	0.000	0.000	0.000	0.000
68	A	67	ARG	1	0.883	0.947	10.674	0.457	0.457	0.000	0.000	0.000	0.000
69	A	68	LEU	0	0.073	0.046	9.525	-0.166	-0.166	0.000	0.000	0.000	0.000
70	A	69	ILE	0	-0.012	-0.007	6.668	-0.515	-0.515	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.864	-0.920	5.728	-1.171	-1.171	0.000	0.000	0.000	0.000
72	A	71	ARG	1	0.824	0.908	6.773	1.086	1.086	0.000	0.000	0.000	0.000
73	A	72	ALA	0	0.054	0.021	4.045	-1.066	-0.372	0.000	-0.350	-0.345	-0.001
74	A	73	LYS	1	0.865	0.915	1.885	-8.272	-13.147	14.807	-5.629	-4.302	-0.057
75	A	74	SER	0	-0.075	-0.028	2.163	-3.933	-4.223	5.632	-1.735	-3.607	-0.030
76	A	75	LYS	1	0.884	0.942	2.208	4.097	4.687	1.790	-0.741	-1.638	-0.004
77	A	76	SER	0	-0.005	0.008	2.271	-12.212	-10.167	2.984	-2.601	-2.427	-0.029
78	A	77	VAL	0	0.011	0.005	3.801	1.761	1.935	0.000	-0.026	-0.149	0.000
79	A	78	VAL	0	0.006	-0.006	6.491	0.065	0.065	0.000	0.000	0.000	0.000
80	A	79	LEU	0	-0.030	-0.011	9.821	0.046	0.046	0.000	0.000	0.000	0.000
81	A	80	LEU	0	-0.013	-0.008	12.961	0.067	0.067	0.000	0.000	0.000	0.000
82	A	81	VAL	0	0.020	0.004	16.166	0.009	0.009	0.000	0.000	0.000	0.000
83	A	82	PRO	0	0.023	0.018	19.230	0.019	0.019	0.000	0.000	0.000	0.000
84	A	83	GLY	0	0.014	0.014	22.912	0.009	0.009	0.000	0.000	0.000	0.000
85	A	84	ASP	-1	-0.826	-0.943	20.922	-0.247	-0.247	0.000	0.000	0.000	0.000
86	A	85	PRO	0	-0.007	0.002	16.552	0.009	0.009	0.000	0.000	0.000	0.000
87	A	86	MET	0	-0.062	-0.040	15.282	0.008	0.008	0.000	0.000	0.000	0.000
88	A	87	VAL	0	-0.036	-0.006	19.750	0.033	0.033	0.000	0.000	0.000	0.000
89	A	88	ALA	0	0.031	0.032	21.491	0.019	0.019	0.000	0.000	0.000	0.000
90	A	89	THR	0	0.005	-0.015	20.930	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	90	THR	0	0.027	0.036	18.292	0.014	0.014	0.000	0.000	0.000	0.000
92	A	91	HIS	0	0.039	-0.005	15.647	-0.038	-0.038	0.000	0.000	0.000	0.000
93	A	92	SER	0	-0.025	-0.028	14.922	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	93	ALA	0	-0.026	-0.006	15.655	0.038	0.038	0.000	0.000	0.000	0.000
95	A	94	ILE	0	0.033	0.030	10.948	0.024	0.024	0.000	0.000	0.000	0.000
96	A	95	LYS	1	0.843	0.903	10.887	0.025	0.025	0.000	0.000	0.000	0.000
97	A	96	LEU	0	-0.021	-0.007	11.127	0.135	0.135	0.000	0.000	0.000	0.000
98	A	97	GLU	-1	-0.808	-0.902	11.626	-0.276	-0.276	0.000	0.000	0.000	0.000
99	A	98	ALA	0	0.020	0.003	7.057	0.080	0.080	0.000	0.000	0.000	0.000
100	A	99	GLU	-1	-0.759	-0.843	7.738	0.596	0.596	0.000	0.000	0.000	0.000
101	A	100	ARG	1	0.893	0.949	9.622	0.062	0.062	0.000	0.000	0.000	0.000
102	A	101	LYS	1	0.816	0.917	7.850	0.289	0.289	0.000	0.000	0.000	0.000
103	A	102	GLY	0	-0.018	0.001	7.321	0.087	0.087	0.000	0.000	0.000	0.000
104	A	103	VAL	0	-0.031	-0.010	2.512	0.007	1.324	0.386	-0.684	-1.020	0.004
105	A	104	LYS	1	0.915	0.959	4.397	-2.510	-2.311	-0.001	-0.046	-0.152	0.000
106	A	105	THR	0	-0.016	-0.027	5.667	-1.166	-1.166	0.000	0.000	0.000	0.000
107	A	106	ARG	1	0.779	0.880	8.374	0.906	0.906	0.000	0.000	0.000	0.000
108	A	107	ILE	0	0.009	0.007	10.710	-0.120	-0.120	0.000	0.000	0.000	0.000
109	A	108	ILE	0	-0.077	-0.031	12.413	0.067	0.067	0.000	0.000	0.000	0.000
110	A	109	HIS	0	0.032	0.013	15.958	-0.034	-0.034	0.000	0.000	0.000	0.000
111	A	110	GLY	0	0.012	0.017	19.475	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	111	ALA	0	0.003	0.012	22.085	0.019	0.019	0.000	0.000	0.000	0.000
113	A	112	SER	0	0.091	0.040	25.600	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	113	ILE	0	0.082	0.035	27.194	0.015	0.015	0.000	0.000	0.000	0.000
115	A	114	SER	0	-0.057	-0.054	28.195	0.013	0.013	0.000	0.000	0.000	0.000
116	A	115	THR	0	-0.040	-0.020	29.517	0.010	0.010	0.000	0.000	0.000	0.000
117	A	116	ALA	0	0.029	0.012	31.191	0.007	0.007	0.000	0.000	0.000	0.000
118	A	117	VAL	0	0.020	0.007	33.012	0.006	0.006	0.000	0.000	0.000	0.000
119	A	118	CYS	0	-0.058	0.002	35.345	0.006	0.006	0.000	0.000	0.000	0.000
120	A	119	GLY	0	0.013	0.012	35.951	0.005	0.005	0.000	0.000	0.000	0.000
121	A	120	LEU	0	-0.016	0.000	35.748	0.003	0.003	0.000	0.000	0.000	0.000
122	A	121	THR	0	-0.024	-0.038	39.050	0.004	0.004	0.000	0.000	0.000	0.000
123	A	122	GLY	0	0.034	0.018	40.838	0.004	0.004	0.000	0.000	0.000	0.000
124	A	123	LEU	0	-0.026	-0.011	40.582	0.004	0.004	0.000	0.000	0.000	0.000
125	A	124	HIS	0	-0.044	-0.032	39.921	0.000	0.000	0.000	0.000	0.000	0.000
126	A	125	ASN	0	0.081	0.028	33.687	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	126	TYR	0	-0.033	-0.026	36.615	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	127	ARG	1	0.749	0.859	38.050	0.039	0.039	0.000	0.000	0.000	0.000
129	A	128	PHE	0	-0.028	-0.009	36.038	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	129	GLY	0	0.022	0.020	36.683	0.003	0.003	0.000	0.000	0.000	0.000
131	A	130	LYS	1	0.889	0.941	33.761	0.049	0.049	0.000	0.000	0.000	0.000
132	A	131	SER	0	0.070	0.033	31.754	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	132	ALA	0	-0.057	-0.028	33.727	0.002	0.002	0.000	0.000	0.000	0.000
134	A	133	THR	0	0.031	0.007	31.025	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	134	VAL	0	-0.043	-0.014	34.248	0.004	0.004	0.000	0.000	0.000	0.000
136	A	135	SER	0	0.018	0.002	35.324	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	136	TRP	0	-0.003	-0.026	35.857	0.013	0.013	0.000	0.000	0.000	0.000
138	A	137	HIS	0	-0.032	0.000	34.743	0.005	0.005	0.000	0.000	0.000	0.000
139	A	138	ARG	1	0.828	0.906	39.747	0.056	0.056	0.000	0.000	0.000	0.000
140	A	139	SER	0	0.031	0.009	38.658	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	140	GLN	0	0.057	0.041	40.866	0.001	0.001	0.000	0.000	0.000	0.000
142	A	141	THR	0	-0.019	-0.013	35.774	0.004	0.004	0.000	0.000	0.000	0.000
143	A	142	PRO	0	0.051	0.022	37.656	0.003	0.003	0.000	0.000	0.000	0.000
144	A	143	VAL	0	0.063	0.027	39.383	0.003	0.003	0.000	0.000	0.000	0.000
145	A	144	ASN	0	-0.038	-0.029	41.119	0.005	0.005	0.000	0.000	0.000	0.000
146	A	145	VAL	0	-0.044	-0.010	36.538	0.004	0.004	0.000	0.000	0.000	0.000
147	A	146	ILE	0	0.028	0.020	39.784	0.003	0.003	0.000	0.000	0.000	0.000
148	A	147	LYS	1	0.851	0.918	42.359	0.047	0.047	0.000	0.000	0.000	0.000
149	A	148	ALA	0	-0.007	0.002	40.702	0.003	0.003	0.000	0.000	0.000	0.000
150	A	149	ASN	0	0.007	-0.003	37.813	0.006	0.006	0.000	0.000	0.000	0.000
151	A	150	ARG	1	0.935	0.962	41.684	0.045	0.045	0.000	0.000	0.000	0.000
152	A	151	SER	0	-0.126	-0.077	44.260	0.004	0.004	0.000	0.000	0.000	0.000
153	A	152	ILE	0	-0.012	-0.010	40.306	0.003	0.003	0.000	0.000	0.000	0.000
154	A	153	ASP	-1	-0.803	-0.873	44.839	-0.031	-0.031	0.000	0.000	0.000	0.000
155	A	154	ALA	0	0.013	0.018	40.379	0.000	0.000	0.000	0.000	0.000	0.000
156	A	155	HIS	0	0.007	-0.015	40.243	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	156	THR	0	-0.015	-0.013	38.243	0.000	0.000	0.000	0.000	0.000	0.000
158	A	157	LEU	0	0.001	0.019	32.526	0.000	0.000	0.000	0.000	0.000	0.000
159	A	158	LEU	0	-0.049	-0.029	35.948	0.000	0.000	0.000	0.000	0.000	0.000
160	A	159	PHE	0	0.055	0.024	28.984	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	160	LEU	0	-0.023	-0.019	33.873	0.009	0.009	0.000	0.000	0.000	0.000
162	A	161	ASP	-1	-0.770	-0.886	33.143	-0.142	-0.142	0.000	0.000	0.000	0.000
163	A	162	LEU	0	-0.040	-0.011	28.146	0.004	0.004	0.000	0.000	0.000	0.000
164	A	163	HIS	0	-0.019	0.008	27.354	0.001	0.001	0.000	0.000	0.000	0.000
165	A	164	PRO	0	-0.041	-0.038	32.448	0.009	0.009	0.000	0.000	0.000	0.000
166	A	165	GLU	-1	-0.803	-0.910	33.336	-0.166	-0.166	0.000	0.000	0.000	0.000
167	A	166	PRO	0	-0.050	-0.022	33.011	0.006	0.006	0.000	0.000	0.000	0.000
168	A	167	MET	0	-0.071	0.011	35.274	0.008	0.008	0.000	0.000	0.000	0.000
169	A	168	THR	0	-0.014	-0.033	37.914	0.000	0.000	0.000	0.000	0.000	0.000
170	A	169	ILE	0	0.041	0.000	40.626	0.003	0.003	0.000	0.000	0.000	0.000
171	A	170	GLY	0	-0.014	-0.004	42.442	0.004	0.004	0.000	0.000	0.000	0.000
172	A	171	HIS	0	0.057	0.045	41.902	0.000	0.000	0.000	0.000	0.000	0.000
173	A	172	ALA	0	0.043	0.019	40.507	0.002	0.002	0.000	0.000	0.000	0.000
174	A	173	VAL	0	-0.031	-0.020	42.219	0.003	0.003	0.000	0.000	0.000	0.000
175	A	174	GLU	-1	-0.858	-0.925	45.770	-0.067	-0.067	0.000	0.000	0.000	0.000
176	A	175	ASN	0	-0.043	-0.014	41.020	0.005	0.005	0.000	0.000	0.000	0.000
177	A	176	LEU	0	0.025	0.000	41.840	0.003	0.003	0.000	0.000	0.000	0.000
178	A	177	ILE	0	-0.037	-0.019	45.155	0.004	0.004	0.000	0.000	0.000	0.000
179	A	178	ALA	0	-0.015	0.001	47.248	0.003	0.003	0.000	0.000	0.000	0.000
180	A	179	GLU	-1	-0.887	-0.934	44.079	-0.056	-0.056	0.000	0.000	0.000	0.000
181	A	180	ASP	-1	-0.816	-0.911	46.993	-0.040	-0.040	0.000	0.000	0.000	0.000
182	A	181	ALA	0	0.091	0.041	49.418	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	182	GLN	0	-0.072	-0.046	50.548	0.001	0.001	0.000	0.000	0.000	0.000
184	A	183	MET	0	-0.039	-0.022	46.490	0.000	0.000	0.000	0.000	0.000	0.000
185	A	184	LYS	1	0.807	0.878	49.284	0.039	0.039	0.000	0.000	0.000	0.000
186	A	185	ASP	-1	-0.801	-0.883	51.581	-0.039	-0.039	0.000	0.000	0.000	0.000
187	A	186	LEU	0	-0.042	-0.011	47.284	0.002	0.002	0.000	0.000	0.000	0.000
188	A	187	TYR	0	-0.013	-0.037	49.290	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	188	ALA	0	-0.020	-0.012	44.506	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	189	VAL	0	0.027	0.013	42.400	0.002	0.002	0.000	0.000	0.000	0.000
191	A	190	GLY	0	-0.006	0.011	42.025	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	191	ILE	0	0.026	-0.004	37.499	0.003	0.003	0.000	0.000	0.000	0.000
193	A	192	ALA	0	-0.001	0.001	37.988	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	193	ARG	1	0.814	0.886	34.662	0.104	0.104	0.000	0.000	0.000	0.000
195	A	194	ALA	0	-0.030	-0.009	33.712	0.001	0.001	0.000	0.000	0.000	0.000
196	A	195	GLY	0	-0.024	-0.023	31.426	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	196	SER	0	-0.015	-0.017	32.145	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	197	GLY	0	-0.035	-0.009	34.316	0.001	0.001	0.000	0.000	0.000	0.000
199	A	198	GLU	-1	-0.976	-0.985	37.223	-0.094	-0.094	0.000	0.000	0.000	0.000
200	A	199	GLU	-1	-0.801	-0.895	35.906	-0.101	-0.101	0.000	0.000	0.000	0.000
201	A	200	VAL	0	-0.048	-0.007	39.626	0.005	0.005	0.000	0.000	0.000	0.000
202	A	201	VAL	0	0.006	-0.012	40.744	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	202	LYS	1	0.795	0.902	43.344	0.053	0.053	0.000	0.000	0.000	0.000
204	A	203	CYS	0	-0.063	-0.024	45.796	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	204	ASP	-1	-0.773	-0.897	47.745	-0.044	-0.044	0.000	0.000	0.000	0.000
206	A	205	ARG	1	0.750	0.851	49.487	0.038	0.038	0.000	0.000	0.000	0.000
207	A	206	LEU	0	0.044	0.030	45.163	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	207	GLU	-1	-0.816	-0.910	48.973	-0.046	-0.046	0.000	0.000	0.000	0.000
209	A	208	ASN	0	-0.073	-0.046	51.639	0.000	0.000	0.000	0.000	0.000	0.000
210	A	209	LEU	0	0.025	0.026	45.279	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	210	LYS	1	0.813	0.900	47.877	0.061	0.061	0.000	0.000	0.000	0.000
212	A	211	LYS	1	0.787	0.885	49.607	0.048	0.048	0.000	0.000	0.000	0.000
213	A	212	ILE	0	0.009	0.014	47.018	0.002	0.002	0.000	0.000	0.000	0.000
214	A	213	ASP	-1	-0.857	-0.920	46.055	-0.080	-0.080	0.000	0.000	0.000	0.000
215	A	214	PHE	0	0.013	-0.006	42.174	0.000	0.000	0.000	0.000	0.000	0.000
216	A	215	GLY	0	0.051	0.043	41.927	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	216	LYS	1	0.918	0.945	38.102	0.108	0.108	0.000	0.000	0.000	0.000
218	A	217	PRO	0	0.020	0.023	35.805	0.001	0.001	0.000	0.000	0.000	0.000
219	A	218	LEU	0	0.054	0.034	29.977	0.000	0.000	0.000	0.000	0.000	0.000
220	A	219	HIS	0	-0.009	-0.004	34.597	0.008	0.008	0.000	0.000	0.000	0.000
221	A	220	VAL	0	-0.012	0.003	33.524	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	221	MET	0	-0.006	-0.001	36.845	0.006	0.006	0.000	0.000	0.000	0.000
223	A	222	VAL	0	0.016	0.009	38.144	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	223	VAL	0	-0.015	-0.002	40.473	0.003	0.003	0.000	0.000	0.000	0.000
225	A	224	LEU	0	0.019	0.010	42.625	0.000	0.000	0.000	0.000	0.000	0.000
226	A	225	ALA	0	0.012	0.022	44.407	0.000	0.000	0.000	0.000	0.000	0.000
227	A	226	LYS	1	0.774	0.883	45.809	0.028	0.028	0.000	0.000	0.000	0.000
228	A	227	THR	0	-0.024	-0.034	48.594	0.001	0.001	0.000	0.000	0.000	0.000
229	A	228	LEU	0	-0.008	0.001	46.806	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	229	HIS	0	0.016	0.010	46.303	0.003	0.003	0.000	0.000	0.000	0.000
231	A	230	PHE	0	0.041	0.014	49.174	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	231	MET	0	0.053	0.017	47.130	0.000	0.000	0.000	0.000	0.000	0.000
233	A	232	GLU	-1	-0.708	-0.819	43.829	-0.043	-0.043	0.000	0.000	0.000	0.000
234	A	233	PHE	0	0.000	-0.004	46.718	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	234	GLU	-1	-0.882	-0.944	49.968	-0.033	-0.033	0.000	0.000	0.000	0.000
236	A	235	CYS	0	-0.064	-0.017	44.871	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	236	LEU	0	0.003	-0.005	44.601	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	237	ARG	1	0.836	0.910	47.466	0.035	0.035	0.000	0.000	0.000	0.000
239	A	238	GLU	-1	-0.933	-0.945	48.479	-0.041	-0.041	0.000	0.000	0.000	0.000
240	A	239	PHE	0	-0.048	-0.039	43.924	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	240	ALA	0	-0.002	0.002	45.034	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	241	ASP	-1	-0.806	-0.896	46.756	-0.048	-0.048	0.000	0.000	0.000	0.000
243	A	242	ALA	0	0.018	0.034	49.713	0.001	0.001	0.000	0.000	0.000	0.000
244	A	243	PRO	0	-0.006	0.007	51.321	0.002	0.002	0.000	0.000	0.000	0.000
245	A	244	ALA	0	0.043	0.003	54.875	0.001	0.001	0.000	0.000	0.000	0.000
246	A	245	GLU	-1	-0.782	-0.838	56.328	-0.035	-0.035	0.000	0.000	0.000	0.000
247	A	246	LEU	0	0.019	0.012	49.906	0.001	0.001	0.000	0.000	0.000	0.000
248	A	247	GLU	-1	-0.906	-0.955	54.009	-0.028	-0.028	0.000	0.000	0.000	0.000
249	A	248	ARG	1	0.794	0.886	56.032	0.032	0.032	0.000	0.000	0.000	0.000
250	A	249	LEU	0	-0.012	0.008	49.693	0.001	0.001	0.000	0.000	0.000	0.000
251	A	250	VAL	0	-0.080	-0.024	52.531	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)