FMO DATABASE

FMODB ID: 89NVY

Calculation Name: 1GGP-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GGP

Chain ID: B

ChEMBL ID:

UniProt ID: Q7SIF1

Base Structure: X-ray

Registration Date: 2023-09-22

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	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	250
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2924634.473852
FMO2-HF: Nuclear repulsion	2829137.043157
FMO2-HF: Total energy	-95497.430695
FMO2-MP2: Total energy	-95770.244798

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(B:11:CYS)

Summations of interaction energy for fragment #1(B:11:CYS)

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.
-1.963	0.414	-0.028	-1.25	-1.099	-0.002

Interaction energy analysis for fragmet #1(B:11:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.008

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	B	13	ALA	0	-0.020	-0.023	3.829	-2.752	-0.375	-0.028	-1.250	-1.099	-0.002
4	B	14	ALA	0	0.020	0.038	4.962	0.720	0.720	0.000	0.000	0.000	0.000
5	B	15	THR	0	0.017	-0.002	6.539	-0.240	-0.240	0.000	0.000	0.000	0.000
6	B	16	VAL	0	-0.009	0.020	10.136	-0.023	-0.023	0.000	0.000	0.000	0.000
7	B	17	ARG	1	0.964	0.984	12.632	-0.057	-0.057	0.000	0.000	0.000	0.000
8	B	18	ILE	0	-0.007	-0.004	15.351	-0.010	-0.010	0.000	0.000	0.000	0.000
9	B	19	ALA	0	0.033	0.030	17.889	0.001	0.001	0.000	0.000	0.000	0.000
10	B	20	GLY	0	0.037	0.005	21.079	-0.004	-0.004	0.000	0.000	0.000	0.000
11	B	21	ARG	1	0.972	0.986	23.765	-0.004	-0.004	0.000	0.000	0.000	0.000
12	B	22	ASP	-1	-0.885	-0.948	27.553	0.007	0.007	0.000	0.000	0.000	0.000
13	B	23	GLY	0	0.022	0.015	25.469	0.001	0.001	0.000	0.000	0.000	0.000
14	B	24	PHE	0	-0.071	-0.027	26.161	0.003	0.003	0.000	0.000	0.000	0.000
15	B	25	CYS	0	-0.032	-0.036	22.132	0.002	0.002	0.000	0.000	0.000	0.000
16	B	26	ALA	0	-0.014	0.008	20.370	-0.003	-0.003	0.000	0.000	0.000	0.000
17	B	27	ASP	-1	-0.831	-0.933	21.566	0.038	0.038	0.000	0.000	0.000	0.000
18	B	28	VAL	0	0.008	0.006	21.968	-0.004	-0.004	0.000	0.000	0.000	0.000
19	B	29	ASN	0	-0.014	-0.024	24.715	0.001	0.001	0.000	0.000	0.000	0.000
20	B	30	GLY	0	-0.041	0.003	28.494	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	31	GLU	-1	-0.953	-0.995	25.424	0.033	0.033	0.000	0.000	0.000	0.000
22	B	32	GLY	0	-0.035	-0.004	26.248	0.000	0.000	0.000	0.000	0.000	0.000
23	B	33	GLN	0	0.057	0.002	25.088	0.001	0.001	0.000	0.000	0.000	0.000
24	B	35	ASN	0	-0.006	0.000	25.535	-0.002	-0.002	0.000	0.000	0.000	0.000
25	B	36	GLY	0	-0.011	-0.001	26.685	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	37	ALA	0	-0.018	-0.001	26.473	-0.001	-0.001	0.000	0.000	0.000	0.000
27	B	38	ALA	0	0.038	0.012	26.245	0.001	0.001	0.000	0.000	0.000	0.000
28	B	39	ILE	0	0.012	0.000	22.255	0.002	0.002	0.000	0.000	0.000	0.000
29	B	40	ILE	0	-0.004	0.010	25.708	-0.003	-0.003	0.000	0.000	0.000	0.000
30	B	41	LEU	0	0.023	0.015	25.511	0.002	0.002	0.000	0.000	0.000	0.000
31	B	42	LYS	1	0.881	0.957	26.155	-0.020	-0.020	0.000	0.000	0.000	0.000
32	B	43	LYN	0	0.036	0.028	26.132	0.002	0.002	0.000	0.000	0.000	0.000
33	B	45	ALA	0	-0.013	0.002	23.715	-0.003	-0.003	0.000	0.000	0.000	0.000
34	B	48	GLU	-1	-0.950	-0.982	20.010	0.068	0.068	0.000	0.000	0.000	0.000
35	B	49	ASN	0	0.015	-0.001	22.128	0.002	0.002	0.000	0.000	0.000	0.000
36	B	50	ASP	-1	-0.848	-0.948	19.922	0.063	0.063	0.000	0.000	0.000	0.000
37	B	51	ASN	0	-0.047	-0.011	19.695	0.011	0.011	0.000	0.000	0.000	0.000
38	B	52	GLN	0	-0.053	-0.026	20.586	-0.010	-0.010	0.000	0.000	0.000	0.000
39	B	53	LEU	0	-0.026	-0.004	15.722	0.003	0.003	0.000	0.000	0.000	0.000
40	B	54	TRP	0	-0.013	0.006	14.689	-0.002	-0.002	0.000	0.000	0.000	0.000
41	B	55	THR	0	-0.056	-0.040	9.596	0.010	0.010	0.000	0.000	0.000	0.000
42	B	56	LEU	0	0.022	0.016	8.482	-0.056	-0.056	0.000	0.000	0.000	0.000
43	B	57	LYS	1	0.913	0.952	7.354	0.148	0.148	0.000	0.000	0.000	0.000
44	B	58	ARG	1	0.978	0.975	6.245	0.183	0.183	0.000	0.000	0.000	0.000
45	B	59	GLU	-1	-0.954	-0.971	7.409	-0.076	-0.076	0.000	0.000	0.000	0.000
46	B	60	ALA	0	0.076	0.045	10.129	0.037	0.037	0.000	0.000	0.000	0.000
47	B	61	THR	0	-0.035	-0.020	11.833	0.036	0.036	0.000	0.000	0.000	0.000
48	B	62	ILE	0	-0.002	0.010	12.627	0.023	0.023	0.000	0.000	0.000	0.000
49	B	63	ARG	1	0.940	0.955	13.145	-0.031	-0.031	0.000	0.000	0.000	0.000
50	B	64	SER	0	0.005	0.010	14.788	0.018	0.018	0.000	0.000	0.000	0.000
51	B	65	ASN	0	0.050	0.036	17.178	0.020	0.020	0.000	0.000	0.000	0.000
52	B	66	GLY	0	-0.047	-0.025	17.885	-0.009	-0.009	0.000	0.000	0.000	0.000
53	B	67	GLY	0	-0.004	0.004	18.622	-0.007	-0.007	0.000	0.000	0.000	0.000
54	B	68	CYS	0	-0.087	-0.081	17.061	0.010	0.010	0.000	0.000	0.000	0.000
55	B	69	LEU	0	0.029	0.022	17.708	0.000	0.000	0.000	0.000	0.000	0.000
56	B	70	THR	0	-0.046	-0.018	19.585	-0.007	-0.007	0.000	0.000	0.000	0.000
57	B	71	THR	0	0.007	0.008	22.378	0.001	0.001	0.000	0.000	0.000	0.000
58	B	72	ALA	0	-0.014	-0.008	25.021	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	73	ALA	0	0.059	-0.014	28.433	-0.001	-0.001	0.000	0.000	0.000	0.000
60	B	74	ALA	0	-0.108	-0.045	31.824	0.000	0.000	0.000	0.000	0.000	0.000
61	B	76	GLU	-1	-0.900	-0.975	34.397	0.001	0.001	0.000	0.000	0.000	0.000
62	B	77	GLN	0	-0.067	-0.013	32.996	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	78	ALA	0	0.027	0.018	28.733	0.000	0.000	0.000	0.000	0.000	0.000
64	B	79	LYN	0	-0.009	0.033	28.358	0.000	0.000	0.000	0.000	0.000	0.000
65	B	80	ALA	0	0.032	0.018	23.546	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	81	GLY	0	0.028	0.013	23.743	0.001	0.001	0.000	0.000	0.000	0.000
67	B	82	ILE	0	-0.007	0.025	20.830	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	83	TYR	0	-0.025	-0.030	22.034	-0.003	-0.003	0.000	0.000	0.000	0.000
69	B	84	ASP	-1	-0.880	-0.918	21.620	0.013	0.013	0.000	0.000	0.000	0.000
70	B	86	THR	0	-0.045	-0.027	20.105	-0.005	-0.005	0.000	0.000	0.000	0.000
71	B	87	GLN	0	-0.022	0.006	22.519	-0.003	-0.003	0.000	0.000	0.000	0.000
72	B	88	ALA	0	-0.004	0.025	22.233	0.000	0.000	0.000	0.000	0.000	0.000
73	B	89	THR	0	-0.018	0.001	23.099	-0.003	-0.003	0.000	0.000	0.000	0.000
74	B	90	ALA	0	0.066	0.016	20.064	0.000	0.000	0.000	0.000	0.000	0.000
75	B	91	GLU	-1	-0.918	-0.962	20.218	-0.015	-0.015	0.000	0.000	0.000	0.000
76	B	92	LEU	0	0.006	0.001	21.808	0.000	0.000	0.000	0.000	0.000	0.000
77	B	93	SER	0	-0.037	-0.029	17.899	0.005	0.005	0.000	0.000	0.000	0.000
78	B	94	ALA	0	-0.041	-0.011	15.974	-0.001	-0.001	0.000	0.000	0.000	0.000
79	B	95	TRP	0	-0.052	-0.056	15.390	0.009	0.009	0.000	0.000	0.000	0.000
80	B	96	GLU	-1	-0.924	-0.984	14.673	-0.088	-0.088	0.000	0.000	0.000	0.000
81	B	97	ILE	0	-0.055	-0.024	11.906	0.016	0.016	0.000	0.000	0.000	0.000
82	B	98	ALA	0	0.038	0.029	14.486	-0.016	-0.016	0.000	0.000	0.000	0.000
83	B	99	ASP	-1	-0.843	-0.925	15.971	-0.045	-0.045	0.000	0.000	0.000	0.000
84	B	100	ASN	0	0.034	0.011	17.947	0.001	0.001	0.000	0.000	0.000	0.000
85	B	101	GLY	0	-0.022	-0.025	19.459	0.005	0.005	0.000	0.000	0.000	0.000
86	B	102	THR	0	-0.017	0.010	20.206	0.006	0.006	0.000	0.000	0.000	0.000
87	B	103	ILE	0	0.004	0.006	17.073	-0.007	-0.007	0.000	0.000	0.000	0.000
88	B	104	ILE	0	-0.037	0.000	18.898	0.006	0.006	0.000	0.000	0.000	0.000
89	B	105	ASN	0	0.043	0.034	18.822	-0.004	-0.004	0.000	0.000	0.000	0.000
90	B	106	PRO	0	0.008	-0.011	18.211	0.005	0.005	0.000	0.000	0.000	0.000
91	B	107	ALA	0	-0.012	0.021	21.480	0.003	0.003	0.000	0.000	0.000	0.000
92	B	108	SER	0	-0.003	0.009	23.859	0.003	0.003	0.000	0.000	0.000	0.000
93	B	109	SER	0	-0.018	-0.027	24.516	0.002	0.002	0.000	0.000	0.000	0.000
94	B	110	LEU	0	-0.037	-0.030	25.463	0.001	0.001	0.000	0.000	0.000	0.000
95	B	111	VAL	0	-0.013	-0.023	23.150	-0.003	-0.003	0.000	0.000	0.000	0.000
96	B	112	LEU	0	0.004	-0.004	20.464	0.003	0.003	0.000	0.000	0.000	0.000
97	B	113	SER	0	-0.102	-0.041	23.656	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	114	SER	0	0.088	0.023	26.804	0.002	0.002	0.000	0.000	0.000	0.000
99	B	115	GLY	0	-0.018	0.000	28.856	0.000	0.000	0.000	0.000	0.000	0.000
100	B	116	ALA	0	0.024	-0.018	32.574	0.000	0.000	0.000	0.000	0.000	0.000
101	B	117	ALA	0	0.001	-0.003	31.447	0.001	0.001	0.000	0.000	0.000	0.000
102	B	118	ASN	0	0.025	0.006	32.336	0.000	0.000	0.000	0.000	0.000	0.000
103	B	119	SER	0	0.030	0.014	31.203	0.001	0.001	0.000	0.000	0.000	0.000
104	B	120	LEU	0	-0.113	-0.079	30.661	-0.001	-0.001	0.000	0.000	0.000	0.000
105	B	121	LEU	0	-0.046	0.020	30.038	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	122	ASP	-1	-0.886	-0.954	29.995	0.010	0.010	0.000	0.000	0.000	0.000
107	B	123	LEU	0	-0.071	-0.038	24.018	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	124	GLY	0	-0.028	-0.010	27.929	0.000	0.000	0.000	0.000	0.000	0.000
109	B	125	VAL	0	0.004	0.000	24.451	0.000	0.000	0.000	0.000	0.000	0.000
110	B	126	GLN	0	-0.018	-0.013	27.266	0.000	0.000	0.000	0.000	0.000	0.000
111	B	127	THR	0	0.083	0.039	27.726	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	128	ASN	0	-0.004	-0.001	24.708	0.001	0.001	0.000	0.000	0.000	0.000
113	B	129	SER	0	-0.002	0.015	28.056	0.001	0.001	0.000	0.000	0.000	0.000
114	B	130	TYR	0	0.043	0.013	24.961	0.000	0.000	0.000	0.000	0.000	0.000
115	B	131	ALA	0	0.028	0.000	28.249	0.000	0.000	0.000	0.000	0.000	0.000
116	B	132	SER	0	-0.011	0.015	27.655	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	133	ALA	0	-0.003	-0.008	27.852	0.001	0.001	0.000	0.000	0.000	0.000
118	B	134	GLN	0	-0.001	-0.035	25.762	0.001	0.001	0.000	0.000	0.000	0.000
119	B	135	GLY	0	-0.009	0.035	23.347	-0.002	-0.002	0.000	0.000	0.000	0.000
120	B	136	TRP	0	0.002	-0.022	19.465	0.005	0.005	0.000	0.000	0.000	0.000
121	B	137	ARG	1	0.868	0.919	17.629	-0.008	-0.008	0.000	0.000	0.000	0.000
122	B	138	THR	0	-0.022	-0.006	12.781	0.005	0.005	0.000	0.000	0.000	0.000
123	B	139	GLY	0	0.031	0.016	13.615	-0.016	-0.016	0.000	0.000	0.000	0.000
124	B	140	ASN	0	0.014	0.007	14.405	0.016	0.016	0.000	0.000	0.000	0.000
125	B	141	GLU	-1	-0.948	-0.972	16.124	0.013	0.013	0.000	0.000	0.000	0.000
126	B	142	THR	0	-0.012	-0.024	18.905	-0.004	-0.004	0.000	0.000	0.000	0.000
127	B	143	SER	0	0.009	0.012	21.257	-0.002	-0.002	0.000	0.000	0.000	0.000
128	B	144	ALA	0	0.021	0.014	23.805	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	145	SER	0	-0.013	-0.002	23.576	0.001	0.001	0.000	0.000	0.000	0.000
130	B	146	VAL	0	0.045	0.019	25.690	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	147	THR	0	-0.065	-0.026	26.219	0.000	0.000	0.000	0.000	0.000	0.000
132	B	148	GLN	0	0.028	0.010	29.501	0.001	0.001	0.000	0.000	0.000	0.000
133	B	149	ILE	0	-0.005	0.005	30.148	0.000	0.000	0.000	0.000	0.000	0.000
134	B	150	SER	0	-0.050	-0.032	31.858	0.000	0.000	0.000	0.000	0.000	0.000
135	B	151	GLY	0	0.073	0.031	32.796	0.000	0.000	0.000	0.000	0.000	0.000
136	B	152	SER	0	-0.004	-0.008	35.171	0.000	0.000	0.000	0.000	0.000	0.000
137	B	153	ALA	0	-0.028	-0.022	38.044	0.000	0.000	0.000	0.000	0.000	0.000
138	B	154	GLN	0	-0.017	-0.014	36.549	0.000	0.000	0.000	0.000	0.000	0.000
139	B	155	LEU	0	-0.034	0.012	38.372	0.000	0.000	0.000	0.000	0.000	0.000
140	B	156	CYS	0	0.019	0.035	36.835	0.000	0.000	0.000	0.000	0.000	0.000
141	B	157	MET	0	0.050	0.029	35.227	0.000	0.000	0.000	0.000	0.000	0.000
142	B	158	GLN	0	0.031	0.026	37.452	0.000	0.000	0.000	0.000	0.000	0.000
143	B	159	ALA	0	0.043	0.016	40.077	0.000	0.000	0.000	0.000	0.000	0.000
144	B	604	GLY	0	0.009	-0.001	41.573	0.000	0.000	0.000	0.000	0.000	0.000
145	B	160	ASN	0	-0.045	-0.046	44.986	0.000	0.000	0.000	0.000	0.000	0.000
146	B	161	GLY	0	0.034	0.024	46.000	0.000	0.000	0.000	0.000	0.000	0.000
147	B	162	PRO	0	0.044	-0.011	41.374	0.000	0.000	0.000	0.000	0.000	0.000
148	B	605	ALA	0	0.016	0.043	42.929	0.000	0.000	0.000	0.000	0.000	0.000
149	B	163	ASN	0	-0.011	-0.039	43.140	0.000	0.000	0.000	0.000	0.000	0.000
150	B	164	LEU	0	-0.042	0.011	37.556	0.000	0.000	0.000	0.000	0.000	0.000
151	B	165	TRP	0	-0.006	0.029	41.234	0.000	0.000	0.000	0.000	0.000	0.000
152	B	166	MET	0	0.001	-0.004	38.674	0.000	0.000	0.000	0.000	0.000	0.000
153	B	167	SER	0	-0.003	-0.010	41.268	0.000	0.000	0.000	0.000	0.000	0.000
154	B	168	GLU	-1	-0.902	-0.934	41.403	0.001	0.001	0.000	0.000	0.000	0.000
155	B	170	ARG	1	0.902	0.951	40.611	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	171	ALA	0	0.006	-0.006	38.144	0.000	0.000	0.000	0.000	0.000	0.000
157	B	172	GLY	0	0.042	0.014	38.731	0.000	0.000	0.000	0.000	0.000	0.000
158	B	173	LYS	1	0.776	0.912	39.690	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	174	ALA	0	0.106	0.036	38.261	0.000	0.000	0.000	0.000	0.000	0.000
160	B	175	GLU	-1	-0.943	-0.967	38.729	0.002	0.002	0.000	0.000	0.000	0.000
161	B	176	GLN	0	-0.044	-0.093	37.908	0.000	0.000	0.000	0.000	0.000	0.000
162	B	177	GLN	0	-0.022	0.025	33.684	0.000	0.000	0.000	0.000	0.000	0.000
163	B	178	TRP	0	-0.030	-0.033	31.784	0.000	0.000	0.000	0.000	0.000	0.000
164	B	179	ALA	0	-0.009	-0.005	29.757	0.000	0.000	0.000	0.000	0.000	0.000
165	B	180	LEU	0	-0.011	-0.009	24.913	0.000	0.000	0.000	0.000	0.000	0.000
166	B	181	LEU	0	0.021	0.015	25.482	0.001	0.001	0.000	0.000	0.000	0.000
167	B	182	THR	0	-0.013	-0.027	20.686	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	183	ASP	-1	-0.882	-0.935	22.451	0.001	0.001	0.000	0.000	0.000	0.000
169	B	184	LYS	1	0.823	0.926	19.307	0.015	0.015	0.000	0.000	0.000	0.000
170	B	185	SER	0	0.067	0.047	25.202	0.000	0.000	0.000	0.000	0.000	0.000
171	B	186	ILE	0	0.021	0.018	28.757	0.000	0.000	0.000	0.000	0.000	0.000
172	B	187	ARG	1	0.927	0.948	30.694	-0.003	-0.003	0.000	0.000	0.000	0.000
173	B	188	SER	0	0.035	0.029	33.102	0.000	0.000	0.000	0.000	0.000	0.000
174	B	189	GLU	-1	-0.940	-0.974	33.795	0.004	0.004	0.000	0.000	0.000	0.000
175	B	190	THR	0	-0.016	-0.014	35.385	0.000	0.000	0.000	0.000	0.000	0.000
176	B	191	ASN	0	-0.018	-0.034	37.513	0.000	0.000	0.000	0.000	0.000	0.000
177	B	192	SER	0	-0.029	0.009	33.396	0.000	0.000	0.000	0.000	0.000	0.000
178	B	193	ASP	-1	-0.899	-0.932	34.763	0.004	0.004	0.000	0.000	0.000	0.000
179	B	194	ASN	0	-0.017	-0.022	36.984	0.000	0.000	0.000	0.000	0.000	0.000
180	B	195	CYS	0	-0.036	-0.032	33.411	0.000	0.000	0.000	0.000	0.000	0.000
181	B	196	LEU	0	0.016	0.027	33.177	0.000	0.000	0.000	0.000	0.000	0.000
182	B	197	THR	0	-0.059	-0.018	34.427	0.000	0.000	0.000	0.000	0.000	0.000
183	B	198	SER	0	0.049	0.010	35.240	0.000	0.000	0.000	0.000	0.000	0.000
184	B	199	ALA	0	-0.031	-0.032	37.602	0.000	0.000	0.000	0.000	0.000	0.000
185	B	200	ALA	0	-0.031	-0.001	39.882	0.000	0.000	0.000	0.000	0.000	0.000
186	B	201	ASP	-1	-0.860	-0.949	38.386	0.000	0.000	0.000	0.000	0.000	0.000
187	B	202	ALA	0	0.007	0.027	40.425	0.000	0.000	0.000	0.000	0.000	0.000
188	B	203	GLY	0	-0.044	-0.025	42.658	0.000	0.000	0.000	0.000	0.000	0.000
189	B	204	PRO	0	-0.010	-0.024	42.550	0.000	0.000	0.000	0.000	0.000	0.000
190	B	205	LYS	1	1.008	1.035	43.454	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	206	THR	0	-0.051	-0.062	42.522	0.000	0.000	0.000	0.000	0.000	0.000
192	B	207	ILE	0	-0.001	0.054	36.004	0.000	0.000	0.000	0.000	0.000	0.000
193	B	208	LEU	0	-0.064	-0.022	39.725	0.000	0.000	0.000	0.000	0.000	0.000
194	B	209	LEU	0	-0.039	-0.013	37.622	0.000	0.000	0.000	0.000	0.000	0.000
195	B	210	ALA	0	0.025	0.026	39.118	0.000	0.000	0.000	0.000	0.000	0.000
196	B	211	LEU	0	0.019	-0.011	38.760	0.000	0.000	0.000	0.000	0.000	0.000
197	B	214	SER	0	-0.003	0.011	35.940	0.000	0.000	0.000	0.000	0.000	0.000
198	B	215	GLY	0	-0.004	0.006	32.620	0.000	0.000	0.000	0.000	0.000	0.000
199	B	216	PRO	0	0.016	0.007	32.679	0.000	0.000	0.000	0.000	0.000	0.000
200	B	217	ALA	0	-0.027	0.000	31.221	0.000	0.000	0.000	0.000	0.000	0.000
201	B	218	SER	0	-0.009	-0.028	32.163	0.000	0.000	0.000	0.000	0.000	0.000
202	B	219	GLN	0	0.000	0.006	32.575	0.001	0.001	0.000	0.000	0.000	0.000
203	B	220	ARG	1	0.805	0.916	23.128	0.009	0.009	0.000	0.000	0.000	0.000
204	B	221	TRP	0	0.006	-0.004	27.933	0.000	0.000	0.000	0.000	0.000	0.000
205	B	222	VAL	0	-0.078	-0.049	21.722	-0.001	-0.001	0.000	0.000	0.000	0.000
206	B	223	PHE	0	-0.031	-0.013	23.334	0.001	0.001	0.000	0.000	0.000	0.000
207	B	224	ASP	-1	-0.772	-0.901	21.924	-0.011	-0.011	0.000	0.000	0.000	0.000
208	B	225	ASP	-1	-0.976	-0.997	19.142	-0.004	-0.004	0.000	0.000	0.000	0.000
209	B	226	ASP	-1	-0.939	-0.954	21.872	0.001	0.001	0.000	0.000	0.000	0.000
210	B	227	GLY	0	-0.021	-0.021	24.848	0.001	0.001	0.000	0.000	0.000	0.000
211	B	228	SER	0	0.008	0.010	26.671	0.001	0.001	0.000	0.000	0.000	0.000
212	B	229	ILE	0	-0.085	-0.036	26.546	-0.001	-0.001	0.000	0.000	0.000	0.000
213	B	230	LEU	0	0.075	0.105	25.302	0.001	0.001	0.000	0.000	0.000	0.000
214	B	231	SER	0	-0.033	-0.049	27.685	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	232	LEU	0	-0.063	-0.061	24.429	0.000	0.000	0.000	0.000	0.000	0.000
216	B	233	TYR	0	-0.067	-0.014	27.541	0.000	0.000	0.000	0.000	0.000	0.000
217	B	234	ASP	-1	-0.843	-0.934	30.769	-0.002	-0.002	0.000	0.000	0.000	0.000
218	B	235	ASP	-1	-0.985	-1.000	28.174	-0.005	-0.005	0.000	0.000	0.000	0.000
219	B	236	LYS	1	0.863	0.936	30.310	0.001	0.001	0.000	0.000	0.000	0.000
220	B	237	GLN	0	0.054	0.017	28.167	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	238	MET	0	-0.054	-0.020	31.808	0.000	0.000	0.000	0.000	0.000	0.000
222	B	239	ASP	-1	-0.755	-0.851	33.811	0.002	0.002	0.000	0.000	0.000	0.000
223	B	240	SER	0	-0.058	-0.071	36.928	0.000	0.000	0.000	0.000	0.000	0.000
224	B	241	GLU	-1	-0.945	-0.981	40.368	0.001	0.001	0.000	0.000	0.000	0.000
225	B	242	GLY	0	-0.012	-0.008	43.325	0.000	0.000	0.000	0.000	0.000	0.000
226	B	243	ALA	0	-0.010	-0.009	43.491	0.000	0.000	0.000	0.000	0.000	0.000
227	B	244	ALA	0	-0.059	-0.027	44.518	0.000	0.000	0.000	0.000	0.000	0.000
228	B	245	ALA	0	0.030	0.020	42.409	0.000	0.000	0.000	0.000	0.000	0.000
229	B	246	ALA	0	0.066	0.019	44.436	0.000	0.000	0.000	0.000	0.000	0.000
230	B	247	ALA	0	-0.063	-0.034	46.536	0.000	0.000	0.000	0.000	0.000	0.000
231	B	248	LYS	1	0.836	0.932	45.890	-0.001	-0.001	0.000	0.000	0.000	0.000
232	B	249	GLN	0	-0.005	-0.023	43.699	0.000	0.000	0.000	0.000	0.000	0.000
233	B	250	ILE	0	0.044	0.043	37.322	0.000	0.000	0.000	0.000	0.000	0.000
234	B	251	ILE	0	-0.071	-0.032	39.593	0.000	0.000	0.000	0.000	0.000	0.000
235	B	252	LEU	0	0.045	0.025	34.105	0.000	0.000	0.000	0.000	0.000	0.000
236	B	253	TRP	0	-0.022	-0.016	36.356	0.000	0.000	0.000	0.000	0.000	0.000
237	B	254	TRP	0	-0.002	-0.001	34.492	0.000	0.000	0.000	0.000	0.000	0.000
238	B	255	ASN	0	0.055	0.003	29.648	-0.001	-0.001	0.000	0.000	0.000	0.000
239	B	256	ALA	0	0.004	0.020	33.514	0.001	0.001	0.000	0.000	0.000	0.000
240	B	257	ALA	0	-0.096	-0.028	33.192	0.000	0.000	0.000	0.000	0.000	0.000
241	B	258	GLU	-1	-0.826	-0.910	34.213	0.003	0.003	0.000	0.000	0.000	0.000
242	B	259	PRO	0	-0.003	-0.018	34.825	0.000	0.000	0.000	0.000	0.000	0.000
243	B	260	ASN	0	-0.002	-0.015	35.440	0.000	0.000	0.000	0.000	0.000	0.000
244	B	261	GLN	0	0.006	0.010	32.910	0.000	0.000	0.000	0.000	0.000	0.000
245	B	262	ILE	0	-0.048	0.010	29.323	-0.001	-0.001	0.000	0.000	0.000	0.000
246	B	263	TRP	0	-0.064	-0.072	30.110	0.000	0.000	0.000	0.000	0.000	0.000
247	B	264	LEU	0	0.011	0.006	26.399	0.000	0.000	0.000	0.000	0.000	0.000
248	B	265	ALA	0	-0.020	-0.006	26.097	0.001	0.001	0.000	0.000	0.000	0.000
249	B	266	LEU	0	-0.025	0.000	26.853	-0.001	-0.001	0.000	0.000	0.000	0.000
250	B	267	PHE	0	0.023	0.005	22.984	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:11:CYS)