FMO DATABASE

FMODB ID: ZVGZN

Calculation Name: 1VHC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VHC

Chain ID: A

ChEMBL ID:

UniProt ID: P44480

Base Structure: X-ray

Registration Date: 2023-09-23

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	212
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2385100.549719
FMO2-HF: Nuclear repulsion	2305566.447673
FMO2-HF: Total energy	-79534.102045
FMO2-MP2: Total energy	-79767.850002

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-1.19	0.298	-0.019	-0.608	-0.86	0.003

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.020

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	4	THR	0	0.047	0.004	3.777	-0.482	0.895	-0.018	-0.597	-0.761	0.003
4	A	5	THR	0	0.076	0.008	6.530	0.047	0.047	0.000	0.000	0.000	0.000
5	A	6	GLN	0	0.004	0.007	9.297	0.075	0.075	0.000	0.000	0.000	0.000
6	A	7	GLN	0	0.060	0.042	6.857	-0.411	-0.411	0.000	0.000	0.000	0.000
7	A	8	ILE	0	-0.004	0.011	5.501	0.122	0.122	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.010	-0.002	9.230	0.186	0.186	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.768	-0.872	12.490	-0.384	-0.384	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.942	0.988	7.142	1.263	1.263	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.043	-0.026	12.053	0.111	0.111	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.845	0.912	14.470	0.452	0.452	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.963	-0.975	13.608	-0.445	-0.445	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.017	-0.002	13.273	0.043	0.043	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.889	0.928	17.511	0.305	0.305	0.000	0.000	0.000	0.000
16	A	17	ILE	0	-0.038	-0.013	19.621	0.023	0.023	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.006	-0.004	15.951	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	19	PRO	0	0.008	0.010	17.588	0.025	0.025	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.044	-0.025	18.468	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	21	ILE	0	0.037	0.007	18.458	0.011	0.011	0.000	0.000	0.000	0.000
21	A	22	ALA	0	-0.033	-0.025	20.666	0.012	0.012	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.001	0.003	20.630	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.837	-0.911	24.119	0.021	0.021	0.000	0.000	0.000	0.000
24	A	25	ASN	0	0.004	-0.009	26.026	0.017	0.017	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.032	0.010	20.998	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.875	-0.939	21.527	0.056	0.056	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.835	-0.904	23.479	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	29	ILE	0	-0.067	-0.044	17.281	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.001	0.016	18.232	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	31	PRO	0	0.050	0.033	20.628	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.003	0.016	21.086	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.021	-0.002	16.874	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.815	-0.895	18.762	-0.103	-0.103	0.000	0.000	0.000	0.000
34	A	35	THR	0	-0.083	-0.057	20.698	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.028	-0.006	18.796	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.038	0.035	17.114	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.883	0.945	18.695	0.083	0.083	0.000	0.000	0.000	0.000
38	A	39	ASN	0	-0.083	-0.042	22.135	0.010	0.010	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.042	0.030	19.752	0.002	0.002	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.015	-0.007	17.807	-0.021	-0.021	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.020	-0.018	13.576	0.040	0.040	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.014	-0.008	12.602	-0.081	-0.081	0.000	0.000	0.000	0.000
43	A	44	ALA	0	-0.002	0.003	13.411	0.051	0.051	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.878	-0.934	13.644	-0.153	-0.153	0.000	0.000	0.000	0.000
45	A	46	ILE	0	-0.004	-0.010	14.908	0.013	0.013	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.046	-0.021	16.830	0.025	0.025	0.000	0.000	0.000	0.000
47	A	48	PHE	0	0.065	-0.001	15.222	0.013	0.013	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.881	0.948	20.156	0.020	0.020	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.029	-0.013	22.614	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.893	-0.950	22.295	0.107	0.107	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.008	0.013	22.475	0.015	0.015	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.031	-0.006	18.015	0.007	0.007	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.052	0.010	16.224	0.009	0.009	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.802	-0.888	16.336	0.206	0.206	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.006	0.005	17.878	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	57	ILE	0	-0.021	-0.014	11.499	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.862	0.915	13.008	-0.239	-0.239	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.027	-0.006	14.092	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.002	0.003	13.288	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.790	0.881	6.864	0.074	0.074	0.000	0.000	0.000	0.000
61	A	62	ALA	0	-0.024	-0.013	11.066	-0.043	-0.043	0.000	0.000	0.000	0.000
62	A	63	ASN	0	-0.043	-0.023	13.229	-0.045	-0.045	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.846	0.912	13.106	0.119	0.119	0.000	0.000	0.000	0.000
64	A	65	PRO	0	0.018	0.008	8.930	-0.057	-0.057	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.954	-0.977	7.662	-0.559	-0.559	0.000	0.000	0.000	0.000
66	A	67	PHE	0	-0.008	-0.006	8.730	-0.122	-0.122	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.028	-0.001	7.830	-0.097	-0.097	0.000	0.000	0.000	0.000
68	A	69	ILE	0	0.002	-0.013	8.505	0.127	0.127	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.007	0.023	9.039	0.020	0.020	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.034	0.034	11.571	0.037	0.037	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.056	0.016	13.689	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.102	-0.057	16.829	0.026	0.026	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.041	0.037	15.108	0.017	0.017	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.019	-0.018	18.466	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	76	THR	0	-0.051	-0.040	20.567	0.004	0.004	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.034	-0.007	18.343	0.009	0.009	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.851	-0.921	17.631	0.247	0.247	0.000	0.000	0.000	0.000
78	A	79	GLN	0	0.037	0.027	17.888	0.027	0.027	0.000	0.000	0.000	0.000
79	A	80	VAL	0	0.013	0.018	12.926	0.032	0.032	0.000	0.000	0.000	0.000
80	A	81	VAL	0	0.015	0.002	13.066	0.094	0.094	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.021	0.024	13.436	0.105	0.105	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.012	0.007	12.206	0.040	0.040	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.859	0.936	5.550	-1.571	-1.571	0.000	0.000	0.000	0.000
84	A	85	SER	0	0.001	0.000	8.948	0.283	0.283	0.000	0.000	0.000	0.000
85	A	86	SER	0	-0.088	-0.056	11.233	-0.025	-0.025	0.000	0.000	0.000	0.000
86	A	87	GLY	0	0.027	0.021	8.157	-0.093	-0.093	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.019	-0.009	7.542	-0.096	-0.096	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.813	-0.899	4.563	-0.794	-0.683	-0.001	-0.011	-0.099	0.000
89	A	90	PHE	0	-0.056	-0.038	5.837	-0.204	-0.204	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.014	0.010	8.568	0.097	0.097	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.004	0.012	12.208	-0.071	-0.071	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.029	-0.038	15.452	0.035	0.035	0.000	0.000	0.000	0.000
93	A	94	PRO	0	-0.011	-0.004	18.875	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.047	0.023	22.407	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.027	0.027	20.623	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	97	ASN	0	0.004	0.000	21.337	0.011	0.011	0.000	0.000	0.000	0.000
97	A	98	PRO	0	0.121	0.037	20.655	0.006	0.006	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.976	0.991	20.102	-0.075	-0.075	0.000	0.000	0.000	0.000
99	A	100	ILE	0	-0.013	0.000	16.998	0.021	0.021	0.000	0.000	0.000	0.000
100	A	101	VAL	0	0.031	0.017	15.973	0.016	0.016	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.862	0.921	15.133	-0.050	-0.050	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.001	0.001	14.632	0.013	0.013	0.000	0.000	0.000	0.000
103	A	104	CYS	0	-0.022	-0.015	11.346	0.072	0.072	0.000	0.000	0.000	0.000
104	A	105	GLN	0	-0.021	-0.008	10.488	0.050	0.050	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.822	-0.891	11.420	0.104	0.104	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.044	-0.011	9.983	0.081	0.081	0.000	0.000	0.000	0.000
107	A	108	ASN	0	-0.030	-0.013	5.375	0.094	0.094	0.000	0.000	0.000	0.000
108	A	109	PHE	0	-0.071	-0.041	5.677	0.079	0.079	0.000	0.000	0.000	0.000
109	A	110	PRO	0	0.032	0.013	5.722	0.045	0.045	0.000	0.000	0.000	0.000
110	A	111	ILE	0	0.037	0.013	8.709	0.124	0.124	0.000	0.000	0.000	0.000
111	A	112	THR	0	-0.036	-0.027	12.355	-0.055	-0.055	0.000	0.000	0.000	0.000
112	A	113	PRO	0	0.029	0.030	14.973	0.028	0.028	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.013	0.024	18.281	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.029	-0.024	21.555	0.015	0.015	0.000	0.000	0.000	0.000
115	A	116	ASN	0	-0.008	-0.021	24.645	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	117	ASN	0	-0.031	-0.019	28.040	0.004	0.004	0.000	0.000	0.000	0.000
117	A	118	PRO	0	0.117	0.033	28.796	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	119	MET	0	0.002	0.023	29.419	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.020	-0.014	25.874	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	ILE	0	0.011	0.004	24.699	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.839	-0.900	24.658	-0.082	-0.082	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.012	0.009	23.313	0.001	0.001	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.003	-0.012	20.576	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.033	-0.005	20.512	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.915	-0.940	22.213	-0.072	-0.072	0.000	0.000	0.000	0.000
126	A	127	MET	0	-0.108	-0.048	18.570	0.009	0.009	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.020	0.018	17.828	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	129	ILE	0	-0.088	-0.049	15.591	-0.048	-0.048	0.000	0.000	0.000	0.000
129	A	130	SER	0	0.046	0.015	17.287	0.011	0.011	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.043	-0.016	15.303	0.006	0.006	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.026	0.012	16.914	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.866	0.932	15.486	0.244	0.244	0.000	0.000	0.000	0.000
133	A	134	PHE	0	-0.011	0.010	20.227	0.015	0.015	0.000	0.000	0.000	0.000
134	A	135	PHE	0	-0.016	0.010	23.709	0.002	0.002	0.000	0.000	0.000	0.000
135	A	136	PRO	0	-0.040	-0.024	25.563	0.004	0.004	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.054	0.001	26.546	0.004	0.004	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.782	-0.867	28.469	-0.078	-0.078	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.034	-0.018	31.935	0.003	0.003	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.017	-0.013	30.253	0.006	0.006	0.000	0.000	0.000	0.000
140	A	141	GLY	0	-0.010	-0.010	32.618	0.000	0.000	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.008	0.007	31.241	0.000	0.000	0.000	0.000	0.000	0.000
142	A	143	VAL	0	0.029	0.008	30.643	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.943	0.970	32.113	0.056	0.056	0.000	0.000	0.000	0.000
144	A	145	MET	0	0.000	0.014	31.203	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	ILE	0	0.025	0.012	26.597	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.959	0.976	30.040	0.095	0.095	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.026	0.001	32.322	0.000	0.000	0.000	0.000	0.000	0.000
148	A	149	LEU	0	0.005	-0.009	28.769	0.002	0.002	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.013	-0.010	26.214	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	151	GLY	0	-0.032	0.002	30.059	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	152	PRO	0	-0.040	-0.014	31.875	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	153	TYR	0	-0.072	-0.080	26.965	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.059	0.038	27.139	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	155	GLN	0	-0.018	-0.010	23.858	0.003	0.003	0.000	0.000	0.000	0.000
155	A	156	LEU	0	0.001	0.013	22.348	-0.023	-0.023	0.000	0.000	0.000	0.000
156	A	157	GLN	0	-0.004	0.000	16.430	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	158	ILE	0	0.010	-0.005	19.907	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	159	MET	0	0.013	0.015	15.682	-0.025	-0.025	0.000	0.000	0.000	0.000
159	A	160	PRO	0	0.003	0.007	20.176	0.018	0.018	0.000	0.000	0.000	0.000
160	A	161	THR	0	0.068	0.028	20.948	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.034	0.014	23.919	0.010	0.010	0.000	0.000	0.000	0.000
162	A	163	GLY	0	0.007	0.005	27.322	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	ILE	0	-0.024	-0.008	25.092	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.031	-0.002	28.647	0.003	0.003	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.016	0.004	30.026	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	167	HIS	0	0.000	-0.001	31.692	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	168	ASN	0	0.024	0.019	30.896	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	169	ILE	0	0.005	0.006	24.799	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	170	ARG	1	0.886	0.933	28.246	0.103	0.103	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.911	-0.952	30.378	-0.097	-0.097	0.000	0.000	0.000	0.000
171	A	172	TYR	0	-0.106	-0.096	26.606	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.007	-0.012	23.304	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.018	0.014	26.713	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	175	ILE	0	-0.075	-0.039	27.160	0.003	0.003	0.000	0.000	0.000	0.000
175	A	176	PRO	0	0.067	0.026	25.964	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	177	ASN	0	-0.073	-0.037	23.559	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	178	ILE	0	-0.079	-0.034	22.245	-0.017	-0.017	0.000	0.000	0.000	0.000
178	A	179	VAL	0	-0.017	0.001	16.349	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	180	ALA	0	-0.018	-0.019	17.799	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	181	CYS	0	-0.050	-0.003	19.885	0.013	0.013	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.050	0.036	20.716	-0.016	-0.016	0.000	0.000	0.000	0.000
182	A	183	GLY	0	-0.022	-0.030	21.336	0.015	0.015	0.000	0.000	0.000	0.000
183	A	184	SER	0	0.014	0.009	23.002	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	185	TRP	0	0.010	0.008	25.153	0.005	0.005	0.000	0.000	0.000	0.000
185	A	186	PHE	0	0.058	0.020	21.959	0.007	0.007	0.000	0.000	0.000	0.000
186	A	187	VAL	0	-0.014	-0.004	22.332	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.817	-0.880	25.548	-0.025	-0.025	0.000	0.000	0.000	0.000
188	A	189	LYS	1	0.871	0.905	27.313	0.002	0.002	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.867	0.908	28.597	0.032	0.032	0.000	0.000	0.000	0.000
190	A	191	LEU	0	0.000	0.010	29.520	0.003	0.003	0.000	0.000	0.000	0.000
191	A	192	ILE	0	0.012	0.009	24.197	0.001	0.001	0.000	0.000	0.000	0.000
192	A	193	GLN	0	0.017	0.019	28.071	0.003	0.003	0.000	0.000	0.000	0.000
193	A	194	SER	0	-0.067	-0.033	30.613	0.002	0.002	0.000	0.000	0.000	0.000
194	A	195	ASN	0	-0.058	-0.046	28.671	0.002	0.002	0.000	0.000	0.000	0.000
195	A	196	ASN	0	-0.011	0.007	30.640	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	197	TRP	0	0.066	0.005	25.468	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	198	ASP	-1	-0.894	-0.942	28.485	-0.059	-0.059	0.000	0.000	0.000	0.000
198	A	199	GLU	-1	-0.841	-0.891	30.965	-0.060	-0.060	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.013	-0.002	25.299	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.035	-0.001	26.264	-0.010	-0.010	0.000	0.000	0.000	0.000
201	A	202	ARG	1	0.692	0.812	27.307	0.055	0.055	0.000	0.000	0.000	0.000
202	A	203	LEU	0	0.001	-0.002	28.725	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	204	VAL	0	-0.019	-0.008	23.027	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	205	ARG	1	0.946	0.964	25.961	0.077	0.077	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.830	-0.894	27.558	-0.077	-0.077	0.000	0.000	0.000	0.000
206	A	207	VAL	0	-0.026	-0.016	25.096	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	208	ILE	0	-0.029	-0.022	22.744	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	209	ASP	-1	-0.868	-0.931	25.889	-0.115	-0.115	0.000	0.000	0.000	0.000
209	A	210	ILE	0	-0.028	-0.003	29.330	0.000	0.000	0.000	0.000	0.000	0.000
210	A	211	ILE	0	-0.031	-0.027	24.204	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	212	LYS	1	0.790	0.902	23.096	0.171	0.171	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-0.930	-0.944	28.241	-0.093	-0.093	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)