FMO DATABASE

FMODB ID: NN2GQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2923301.330197
FMO2-HF: Nuclear repulsion	2827801.11458
FMO2-HF: Total energy	-95500.215617
FMO2-MP2: Total energy	-95772.689976

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.
-1.568	0.848	-0.027	-1.256	-1.132	-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 : 0.003 / q_NPA : -0.006

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	-0.019	-0.021	3.829	-2.591	-0.175	-0.027	-1.256	-1.132	-0.002
4	B	14	ALA	0	0.018	0.034	4.867	0.886	0.886	0.000	0.000	0.000	0.000
5	B	15	THR	0	0.021	0.003	6.465	-0.306	-0.306	0.000	0.000	0.000	0.000
6	B	16	VAL	0	-0.022	0.005	10.050	0.005	0.005	0.000	0.000	0.000	0.000
7	B	17	ARG	1	0.927	0.960	12.589	-0.035	-0.035	0.000	0.000	0.000	0.000
8	B	18	ILE	0	0.005	-0.005	15.225	-0.021	-0.021	0.000	0.000	0.000	0.000
9	B	19	ALA	0	0.051	0.036	17.852	0.005	0.005	0.000	0.000	0.000	0.000
10	B	20	GLY	0	0.037	0.006	21.057	-0.011	-0.011	0.000	0.000	0.000	0.000
11	B	21	ARG	1	0.909	0.943	23.745	0.041	0.041	0.000	0.000	0.000	0.000
12	B	22	ASP	-1	-0.852	-0.904	27.534	-0.022	-0.022	0.000	0.000	0.000	0.000
13	B	23	GLY	0	0.024	0.017	25.455	0.004	0.004	0.000	0.000	0.000	0.000
14	B	24	PHE	0	-0.060	-0.026	26.138	0.006	0.006	0.000	0.000	0.000	0.000
15	B	25	CYS	0	-0.038	-0.032	22.068	-0.004	-0.004	0.000	0.000	0.000	0.000
16	B	26	ALA	0	-0.011	0.007	20.332	-0.001	-0.001	0.000	0.000	0.000	0.000
17	B	27	ASP	-1	-0.847	-0.943	21.505	-0.001	-0.001	0.000	0.000	0.000	0.000
18	B	28	VAL	0	0.038	0.036	21.726	-0.009	-0.009	0.000	0.000	0.000	0.000
19	B	29	ASN	0	0.004	-0.011	24.634	0.009	0.009	0.000	0.000	0.000	0.000
20	B	30	GLY	0	-0.037	0.004	28.443	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	31	GLU	-1	-0.906	-0.964	25.441	0.002	0.002	0.000	0.000	0.000	0.000
22	B	32	GLY	0	-0.041	-0.006	26.151	-0.005	-0.005	0.000	0.000	0.000	0.000
23	B	33	GLN	0	0.006	-0.031	25.089	-0.001	-0.001	0.000	0.000	0.000	0.000
24	B	35	ASN	0	-0.037	-0.012	25.435	-0.006	-0.006	0.000	0.000	0.000	0.000
25	B	36	GLY	0	0.016	0.009	26.588	0.004	0.004	0.000	0.000	0.000	0.000
26	B	37	ALA	0	-0.033	0.000	26.401	0.003	0.003	0.000	0.000	0.000	0.000
27	B	38	ALA	0	0.057	0.017	26.158	-0.004	-0.004	0.000	0.000	0.000	0.000
28	B	39	ILE	0	-0.005	-0.009	22.698	0.003	0.003	0.000	0.000	0.000	0.000
29	B	40	ILE	0	0.003	0.014	25.636	-0.001	-0.001	0.000	0.000	0.000	0.000
30	B	41	LEU	0	0.008	0.017	25.513	-0.001	-0.001	0.000	0.000	0.000	0.000
31	B	42	LYS	1	0.905	0.959	26.102	0.009	0.009	0.000	0.000	0.000	0.000
32	B	43	LYN	0	0.044	0.034	26.084	0.001	0.001	0.000	0.000	0.000	0.000
33	B	45	ALA	0	-0.016	-0.005	23.663	0.002	0.002	0.000	0.000	0.000	0.000
34	B	48	GLU	-1	-0.882	-0.937	19.746	0.064	0.064	0.000	0.000	0.000	0.000
35	B	49	ASN	0	-0.023	-0.012	22.076	0.008	0.008	0.000	0.000	0.000	0.000
36	B	50	ASP	-1	-0.838	-0.935	19.841	0.051	0.051	0.000	0.000	0.000	0.000
37	B	51	ASN	0	-0.060	-0.032	19.609	0.005	0.005	0.000	0.000	0.000	0.000
38	B	52	GLN	0	-0.076	-0.049	20.591	-0.007	-0.007	0.000	0.000	0.000	0.000
39	B	53	LEU	0	-0.040	-0.009	15.433	-0.002	-0.002	0.000	0.000	0.000	0.000
40	B	54	TRP	0	-0.027	-0.011	14.613	-0.018	-0.018	0.000	0.000	0.000	0.000
41	B	55	THR	0	-0.050	-0.044	9.693	0.009	0.009	0.000	0.000	0.000	0.000
42	B	56	LEU	0	0.026	0.024	8.379	-0.081	-0.081	0.000	0.000	0.000	0.000
43	B	57	LYS	1	0.824	0.886	7.266	0.493	0.493	0.000	0.000	0.000	0.000
44	B	58	ARG	1	0.909	0.933	5.905	0.929	0.929	0.000	0.000	0.000	0.000
45	B	59	GLU	-1	-0.839	-0.889	7.334	-0.527	-0.527	0.000	0.000	0.000	0.000
46	B	60	ALA	0	0.074	0.038	10.056	0.095	0.095	0.000	0.000	0.000	0.000
47	B	61	THR	0	-0.031	-0.005	11.772	0.085	0.085	0.000	0.000	0.000	0.000
48	B	62	ILE	0	0.014	0.016	12.537	0.005	0.005	0.000	0.000	0.000	0.000
49	B	63	ARG	1	0.938	0.953	13.324	0.211	0.211	0.000	0.000	0.000	0.000
50	B	64	SER	0	0.033	0.017	14.695	0.020	0.020	0.000	0.000	0.000	0.000
51	B	65	ASN	0	0.041	0.037	17.076	0.023	0.023	0.000	0.000	0.000	0.000
52	B	66	GLY	0	-0.033	-0.020	17.778	-0.003	-0.003	0.000	0.000	0.000	0.000
53	B	67	GLY	0	-0.004	0.005	18.510	-0.020	-0.020	0.000	0.000	0.000	0.000
54	B	68	CYS	0	-0.116	-0.090	17.061	-0.010	-0.010	0.000	0.000	0.000	0.000
55	B	69	LEU	0	0.025	0.019	17.622	0.016	0.016	0.000	0.000	0.000	0.000
56	B	70	THR	0	-0.042	-0.016	19.501	-0.019	-0.019	0.000	0.000	0.000	0.000
57	B	71	THR	0	0.008	0.006	22.296	0.007	0.007	0.000	0.000	0.000	0.000
58	B	72	ALA	0	-0.010	-0.004	24.949	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	73	ALA	0	0.074	-0.003	28.356	-0.001	-0.001	0.000	0.000	0.000	0.000
60	B	74	ALA	0	-0.120	-0.041	31.752	0.001	0.001	0.000	0.000	0.000	0.000
61	B	76	GLU	-1	-0.904	-0.969	34.325	-0.040	-0.040	0.000	0.000	0.000	0.000
62	B	77	GLN	0	-0.054	-0.016	32.495	-0.005	-0.005	0.000	0.000	0.000	0.000
63	B	78	ALA	0	0.063	0.034	28.738	-0.003	-0.003	0.000	0.000	0.000	0.000
64	B	79	LYN	0	-0.042	0.000	28.247	0.001	0.001	0.000	0.000	0.000	0.000
65	B	80	ALA	0	0.030	0.023	23.268	-0.005	-0.005	0.000	0.000	0.000	0.000
66	B	81	GLY	0	0.039	0.014	23.655	0.009	0.009	0.000	0.000	0.000	0.000
67	B	82	ILE	0	-0.009	0.023	20.989	-0.011	-0.011	0.000	0.000	0.000	0.000
68	B	83	TYR	0	-0.012	-0.020	21.936	0.008	0.008	0.000	0.000	0.000	0.000
69	B	84	ASP	-1	-0.876	-0.923	21.517	-0.081	-0.081	0.000	0.000	0.000	0.000
70	B	86	THR	0	-0.043	-0.025	20.000	-0.019	-0.019	0.000	0.000	0.000	0.000
71	B	87	GLN	0	-0.011	0.004	22.414	0.000	0.000	0.000	0.000	0.000	0.000
72	B	88	ALA	0	-0.003	0.024	22.127	0.008	0.008	0.000	0.000	0.000	0.000
73	B	89	THR	0	-0.010	-0.014	23.007	-0.014	-0.014	0.000	0.000	0.000	0.000
74	B	90	ALA	0	0.053	0.016	19.937	-0.003	-0.003	0.000	0.000	0.000	0.000
75	B	91	GLU	-1	-0.899	-0.933	20.146	-0.142	-0.142	0.000	0.000	0.000	0.000
76	B	92	LEU	0	0.010	0.004	21.746	0.001	0.001	0.000	0.000	0.000	0.000
77	B	93	SER	0	-0.041	-0.024	17.907	0.009	0.009	0.000	0.000	0.000	0.000
78	B	94	ALA	0	-0.043	-0.017	15.905	-0.019	-0.019	0.000	0.000	0.000	0.000
79	B	95	TRP	0	-0.041	-0.045	15.340	0.034	0.034	0.000	0.000	0.000	0.000
80	B	96	GLU	-1	-0.947	-0.994	14.633	-0.322	-0.322	0.000	0.000	0.000	0.000
81	B	97	ILE	0	-0.045	-0.017	12.204	0.035	0.035	0.000	0.000	0.000	0.000
82	B	98	ALA	0	0.033	0.024	14.495	-0.030	-0.030	0.000	0.000	0.000	0.000
83	B	99	ASP	-1	-0.831	-0.916	16.080	-0.160	-0.160	0.000	0.000	0.000	0.000
84	B	100	ASN	0	0.037	0.019	17.983	0.006	0.006	0.000	0.000	0.000	0.000
85	B	101	GLY	0	-0.019	-0.012	19.475	0.015	0.015	0.000	0.000	0.000	0.000
86	B	102	THR	0	-0.015	0.001	20.296	0.012	0.012	0.000	0.000	0.000	0.000
87	B	103	ILE	0	0.009	0.009	16.926	-0.017	-0.017	0.000	0.000	0.000	0.000
88	B	104	ILE	0	-0.005	0.004	18.890	0.016	0.016	0.000	0.000	0.000	0.000
89	B	105	ASN	0	0.051	0.055	18.788	-0.009	-0.009	0.000	0.000	0.000	0.000
90	B	106	PRO	0	0.023	-0.005	18.240	0.016	0.016	0.000	0.000	0.000	0.000
91	B	107	ALA	0	-0.025	0.010	21.450	0.010	0.010	0.000	0.000	0.000	0.000
92	B	108	SER	0	-0.013	-0.031	23.817	0.013	0.013	0.000	0.000	0.000	0.000
93	B	109	SER	0	-0.031	-0.025	24.480	0.008	0.008	0.000	0.000	0.000	0.000
94	B	110	LEU	0	-0.062	-0.032	25.387	0.008	0.008	0.000	0.000	0.000	0.000
95	B	111	VAL	0	-0.029	-0.024	23.109	-0.012	-0.012	0.000	0.000	0.000	0.000
96	B	112	LEU	0	0.012	0.005	19.851	0.010	0.010	0.000	0.000	0.000	0.000
97	B	113	SER	0	-0.074	-0.046	23.617	0.002	0.002	0.000	0.000	0.000	0.000
98	B	114	SER	0	0.064	0.021	26.769	0.003	0.003	0.000	0.000	0.000	0.000
99	B	115	GLY	0	0.020	0.022	28.818	0.002	0.002	0.000	0.000	0.000	0.000
100	B	116	ALA	0	0.004	-0.013	32.536	0.001	0.001	0.000	0.000	0.000	0.000
101	B	117	ALA	0	0.034	0.023	31.412	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	118	ASN	0	-0.009	-0.019	32.294	0.004	0.004	0.000	0.000	0.000	0.000
103	B	119	SER	0	0.040	0.023	31.158	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	120	LEU	0	-0.104	-0.070	30.611	0.001	0.001	0.000	0.000	0.000	0.000
105	B	121	LEU	0	-0.038	0.013	30.395	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	122	ASP	-1	-0.868	-0.950	29.937	-0.036	-0.036	0.000	0.000	0.000	0.000
107	B	123	LEU	0	-0.082	-0.038	23.898	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	124	GLY	0	-0.013	-0.005	27.872	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	125	VAL	0	-0.022	-0.014	24.414	-0.003	-0.003	0.000	0.000	0.000	0.000
110	B	126	GLN	0	0.015	0.015	27.218	0.004	0.004	0.000	0.000	0.000	0.000
111	B	127	THR	0	0.080	0.047	27.692	-0.007	-0.007	0.000	0.000	0.000	0.000
112	B	128	ASN	0	-0.006	-0.011	26.002	0.002	0.002	0.000	0.000	0.000	0.000
113	B	129	SER	0	-0.010	0.007	28.045	0.004	0.004	0.000	0.000	0.000	0.000
114	B	130	TYR	0	0.057	0.030	24.930	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	131	ALA	0	0.048	0.013	28.253	0.003	0.003	0.000	0.000	0.000	0.000
116	B	132	SER	0	0.021	0.030	27.654	-0.004	-0.004	0.000	0.000	0.000	0.000
117	B	133	ALA	0	0.004	0.000	27.844	0.000	0.000	0.000	0.000	0.000	0.000
118	B	134	GLN	0	-0.023	-0.036	25.684	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	135	GLY	0	-0.008	0.029	23.343	-0.009	-0.009	0.000	0.000	0.000	0.000
120	B	136	TRP	0	-0.019	-0.032	19.497	0.010	0.010	0.000	0.000	0.000	0.000
121	B	137	ARG	1	0.834	0.897	17.891	0.024	0.024	0.000	0.000	0.000	0.000
122	B	138	THR	0	-0.007	0.009	13.071	0.003	0.003	0.000	0.000	0.000	0.000
123	B	139	GLY	0	0.017	0.002	13.613	-0.018	-0.018	0.000	0.000	0.000	0.000
124	B	140	ASN	0	-0.019	-0.009	14.400	0.004	0.004	0.000	0.000	0.000	0.000
125	B	141	GLU	-1	-0.825	-0.898	16.110	0.003	0.003	0.000	0.000	0.000	0.000
126	B	142	THR	0	-0.026	-0.013	18.907	-0.012	-0.012	0.000	0.000	0.000	0.000
127	B	143	SER	0	-0.019	-0.012	21.251	-0.005	-0.005	0.000	0.000	0.000	0.000
128	B	144	ALA	0	0.004	0.003	23.815	-0.005	-0.005	0.000	0.000	0.000	0.000
129	B	145	SER	0	-0.002	0.001	23.613	0.005	0.005	0.000	0.000	0.000	0.000
130	B	146	VAL	0	0.017	0.005	25.720	-0.003	-0.003	0.000	0.000	0.000	0.000
131	B	147	THR	0	-0.075	-0.028	26.202	0.001	0.001	0.000	0.000	0.000	0.000
132	B	148	GLN	0	0.035	0.010	29.523	0.001	0.001	0.000	0.000	0.000	0.000
133	B	149	ILE	0	-0.007	0.003	30.169	0.000	0.000	0.000	0.000	0.000	0.000
134	B	150	SER	0	-0.054	-0.029	31.895	0.002	0.002	0.000	0.000	0.000	0.000
135	B	151	GLY	0	0.076	0.028	32.868	-0.002	-0.002	0.000	0.000	0.000	0.000
136	B	152	SER	0	-0.009	-0.015	35.245	0.002	0.002	0.000	0.000	0.000	0.000
137	B	153	ALA	0	-0.032	-0.026	38.123	0.001	0.001	0.000	0.000	0.000	0.000
138	B	154	GLN	0	-0.018	-0.012	35.418	0.000	0.000	0.000	0.000	0.000	0.000
139	B	155	LEU	0	-0.008	0.023	38.300	0.001	0.001	0.000	0.000	0.000	0.000
140	B	156	CYS	0	0.002	0.009	36.874	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	157	MET	0	0.035	0.023	35.091	0.000	0.000	0.000	0.000	0.000	0.000
142	B	158	GLN	0	0.013	0.013	37.504	0.002	0.002	0.000	0.000	0.000	0.000
143	B	159	ALA	0	0.049	0.012	40.079	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	604	GLY	0	0.015	0.000	41.615	0.001	0.001	0.000	0.000	0.000	0.000
145	B	160	ASN	0	-0.052	-0.052	45.029	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	161	GLY	0	0.040	0.035	46.036	0.000	0.000	0.000	0.000	0.000	0.000
147	B	162	PRO	0	0.042	-0.010	41.301	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	605	ALA	0	0.020	0.042	42.953	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	163	ASN	0	-0.024	-0.043	43.173	-0.002	-0.002	0.000	0.000	0.000	0.000
150	B	164	LEU	0	-0.038	0.011	37.540	0.001	0.001	0.000	0.000	0.000	0.000
151	B	165	TRP	0	-0.007	0.032	41.283	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	166	MET	0	0.004	0.004	38.568	0.000	0.000	0.000	0.000	0.000	0.000
153	B	167	SER	0	-0.058	-0.029	41.332	0.001	0.001	0.000	0.000	0.000	0.000
154	B	168	GLU	-1	-0.888	-0.928	41.433	-0.002	-0.002	0.000	0.000	0.000	0.000
155	B	170	ARG	1	0.908	0.944	40.552	0.000	0.000	0.000	0.000	0.000	0.000
156	B	171	ALA	0	-0.006	-0.005	38.117	0.001	0.001	0.000	0.000	0.000	0.000
157	B	172	GLY	0	0.049	0.018	38.685	0.001	0.001	0.000	0.000	0.000	0.000
158	B	173	LYS	1	0.810	0.926	39.649	0.003	0.003	0.000	0.000	0.000	0.000
159	B	174	ALA	0	0.122	0.050	38.288	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	175	GLU	-1	-0.957	-0.979	38.767	-0.005	-0.005	0.000	0.000	0.000	0.000
161	B	176	GLN	0	-0.051	-0.063	37.769	0.000	0.000	0.000	0.000	0.000	0.000
162	B	177	GLN	0	-0.080	-0.016	34.075	0.000	0.000	0.000	0.000	0.000	0.000
163	B	178	TRP	0	-0.022	-0.026	31.758	-0.002	-0.002	0.000	0.000	0.000	0.000
164	B	179	ALA	0	-0.014	-0.009	29.791	0.001	0.001	0.000	0.000	0.000	0.000
165	B	180	LEU	0	-0.003	-0.006	24.978	-0.003	-0.003	0.000	0.000	0.000	0.000
166	B	181	LEU	0	0.031	0.013	25.502	0.002	0.002	0.000	0.000	0.000	0.000
167	B	182	THR	0	-0.016	-0.029	20.956	-0.003	-0.003	0.000	0.000	0.000	0.000
168	B	183	ASP	-1	-0.862	-0.894	22.451	-0.044	-0.044	0.000	0.000	0.000	0.000
169	B	184	LYS	1	0.842	0.932	19.099	0.086	0.086	0.000	0.000	0.000	0.000
170	B	185	SER	0	0.054	-0.001	25.220	0.002	0.002	0.000	0.000	0.000	0.000
171	B	186	ILE	0	-0.014	0.006	28.778	0.002	0.002	0.000	0.000	0.000	0.000
172	B	187	ARG	1	0.841	0.889	30.669	0.025	0.025	0.000	0.000	0.000	0.000
173	B	188	SER	0	0.049	0.028	33.130	0.001	0.001	0.000	0.000	0.000	0.000
174	B	189	GLU	-1	-0.866	-0.932	33.877	-0.002	-0.002	0.000	0.000	0.000	0.000
175	B	190	THR	0	-0.027	-0.016	35.410	0.001	0.001	0.000	0.000	0.000	0.000
176	B	191	ASN	0	-0.027	-0.043	37.536	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	192	SER	0	-0.006	0.024	33.352	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	193	ASP	-1	-0.878	-0.920	34.766	-0.013	-0.013	0.000	0.000	0.000	0.000
179	B	194	ASN	0	-0.024	-0.014	36.988	-0.002	-0.002	0.000	0.000	0.000	0.000
180	B	195	CYS	0	-0.007	-0.012	33.476	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	196	LEU	0	0.017	0.018	33.200	0.000	0.000	0.000	0.000	0.000	0.000
182	B	197	THR	0	-0.049	-0.013	34.450	-0.002	-0.002	0.000	0.000	0.000	0.000
183	B	198	SER	0	0.041	0.016	35.076	0.000	0.000	0.000	0.000	0.000	0.000
184	B	199	ALA	0	-0.022	-0.025	37.631	0.002	0.002	0.000	0.000	0.000	0.000
185	B	200	ALA	0	-0.034	-0.005	39.908	-0.002	-0.002	0.000	0.000	0.000	0.000
186	B	201	ASP	-1	-0.821	-0.916	38.402	-0.033	-0.033	0.000	0.000	0.000	0.000
187	B	202	ALA	0	-0.001	0.028	40.460	0.001	0.001	0.000	0.000	0.000	0.000
188	B	203	GLY	0	-0.020	-0.013	42.693	0.001	0.001	0.000	0.000	0.000	0.000
189	B	204	PRO	0	-0.023	-0.027	42.119	0.001	0.001	0.000	0.000	0.000	0.000
190	B	205	LYS	1	0.989	1.018	43.474	0.019	0.019	0.000	0.000	0.000	0.000
191	B	206	THR	0	-0.033	-0.046	42.595	0.002	0.002	0.000	0.000	0.000	0.000
192	B	207	ILE	0	-0.010	0.042	36.092	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	208	LEU	0	-0.054	-0.028	39.763	0.002	0.002	0.000	0.000	0.000	0.000
194	B	209	LEU	0	-0.020	-0.001	38.018	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	210	ALA	0	0.018	0.018	39.133	0.001	0.001	0.000	0.000	0.000	0.000
196	B	211	LEU	0	0.033	-0.002	38.773	0.000	0.000	0.000	0.000	0.000	0.000
197	B	214	SER	0	-0.008	0.003	35.935	-0.001	-0.001	0.000	0.000	0.000	0.000
198	B	215	GLY	0	-0.004	0.012	32.617	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	216	PRO	0	0.014	0.011	32.673	-0.003	-0.003	0.000	0.000	0.000	0.000
200	B	217	ALA	0	-0.027	-0.008	31.217	-0.001	-0.001	0.000	0.000	0.000	0.000
201	B	218	SER	0	0.013	-0.011	32.178	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	219	GLN	0	-0.048	-0.042	32.591	0.002	0.002	0.000	0.000	0.000	0.000
203	B	220	ARG	1	0.762	0.868	23.335	0.077	0.077	0.000	0.000	0.000	0.000
204	B	221	TRP	0	-0.021	-0.009	27.967	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	222	VAL	0	-0.032	-0.028	21.792	-0.002	-0.002	0.000	0.000	0.000	0.000
206	B	223	PHE	0	-0.044	-0.022	23.388	0.004	0.004	0.000	0.000	0.000	0.000
207	B	224	ASP	-1	-0.807	-0.900	22.004	-0.081	-0.081	0.000	0.000	0.000	0.000
208	B	225	ASP	-1	-0.961	-0.997	19.839	-0.056	-0.056	0.000	0.000	0.000	0.000
209	B	226	ASP	-1	-0.936	-0.932	21.953	-0.041	-0.041	0.000	0.000	0.000	0.000
210	B	227	GLY	0	-0.004	-0.012	24.901	0.006	0.006	0.000	0.000	0.000	0.000
211	B	228	SER	0	-0.044	-0.036	26.752	0.005	0.005	0.000	0.000	0.000	0.000
212	B	229	ILE	0	-0.065	-0.036	26.611	-0.004	-0.004	0.000	0.000	0.000	0.000
213	B	230	LEU	0	0.073	0.075	25.230	0.004	0.004	0.000	0.000	0.000	0.000
214	B	231	SER	0	-0.032	-0.046	27.727	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	232	LEU	0	-0.038	-0.042	24.803	0.000	0.000	0.000	0.000	0.000	0.000
216	B	233	TYR	0	-0.054	-0.016	27.569	0.001	0.001	0.000	0.000	0.000	0.000
217	B	234	ASP	-1	-0.854	-0.939	30.790	-0.043	-0.043	0.000	0.000	0.000	0.000
218	B	235	ASP	-1	-0.943	-0.966	27.834	-0.067	-0.067	0.000	0.000	0.000	0.000
219	B	236	LYS	1	0.770	0.888	30.351	0.041	0.041	0.000	0.000	0.000	0.000
220	B	237	GLN	0	0.071	0.029	27.590	-0.002	-0.002	0.000	0.000	0.000	0.000
221	B	238	MET	0	-0.056	-0.024	31.868	0.004	0.004	0.000	0.000	0.000	0.000
222	B	239	ASP	-1	-0.723	-0.840	33.868	-0.022	-0.022	0.000	0.000	0.000	0.000
223	B	240	SER	0	-0.043	-0.046	36.991	0.001	0.001	0.000	0.000	0.000	0.000
224	B	241	GLU	-1	-0.856	-0.916	40.432	-0.015	-0.015	0.000	0.000	0.000	0.000
225	B	242	GLY	0	-0.014	-0.012	43.425	0.000	0.000	0.000	0.000	0.000	0.000
226	B	243	ALA	0	-0.013	-0.009	43.570	0.000	0.000	0.000	0.000	0.000	0.000
227	B	244	ALA	0	-0.055	-0.029	44.591	0.001	0.001	0.000	0.000	0.000	0.000
228	B	245	ALA	0	0.035	0.028	42.679	-0.001	-0.001	0.000	0.000	0.000	0.000
229	B	246	ALA	0	0.057	0.006	44.503	0.001	0.001	0.000	0.000	0.000	0.000
230	B	247	ALA	0	-0.068	-0.039	46.600	0.001	0.001	0.000	0.000	0.000	0.000
231	B	248	LYS	1	0.772	0.871	46.451	0.013	0.013	0.000	0.000	0.000	0.000
232	B	249	GLN	0	-0.008	-0.011	43.710	0.001	0.001	0.000	0.000	0.000	0.000
233	B	250	ILE	0	0.029	0.032	37.536	0.001	0.001	0.000	0.000	0.000	0.000
234	B	251	ILE	0	-0.052	-0.032	39.732	0.000	0.000	0.000	0.000	0.000	0.000
235	B	252	LEU	0	0.039	0.025	34.344	0.000	0.000	0.000	0.000	0.000	0.000
236	B	253	TRP	0	-0.043	-0.025	36.406	0.001	0.001	0.000	0.000	0.000	0.000
237	B	254	TRP	0	0.016	0.007	34.548	-0.002	-0.002	0.000	0.000	0.000	0.000
238	B	255	ASN	0	0.053	0.008	29.454	0.001	0.001	0.000	0.000	0.000	0.000
239	B	256	ALA	0	0.007	0.020	33.581	0.000	0.000	0.000	0.000	0.000	0.000
240	B	257	ALA	0	-0.097	-0.032	33.290	0.002	0.002	0.000	0.000	0.000	0.000
241	B	258	GLU	-1	-0.829	-0.916	34.295	-0.022	-0.022	0.000	0.000	0.000	0.000
242	B	259	PRO	0	-0.021	-0.024	34.904	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	260	ASN	0	-0.024	-0.015	35.524	0.002	0.002	0.000	0.000	0.000	0.000
244	B	261	GLN	0	-0.015	-0.006	32.499	-0.002	-0.002	0.000	0.000	0.000	0.000
245	B	262	ILE	0	-0.050	-0.007	29.723	-0.002	-0.002	0.000	0.000	0.000	0.000
246	B	263	TRP	0	-0.055	-0.056	30.188	0.005	0.005	0.000	0.000	0.000	0.000
247	B	264	LEU	0	0.000	0.004	26.254	-0.002	-0.002	0.000	0.000	0.000	0.000
248	B	265	ALA	0	-0.009	-0.005	26.175	0.003	0.003	0.000	0.000	0.000	0.000
249	B	266	LEU	0	-0.009	0.011	26.791	0.001	0.001	0.000	0.000	0.000	0.000
250	B	267	PHE	0	-0.009	-0.011	22.938	0.004	0.004	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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