FMO DATABASE

FMODB ID: N96GQ

Calculation Name: 3H3B-C-Xray372

Preferred Name: Receptor protein-tyrosine kinase erbB-2

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3H3B

Chain ID: C

ChEMBL ID: CHEMBL1824

UniProt ID: P04626

Base Structure: X-ray

Registration Date: 2023-06-26

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	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	232
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2875268.016571
FMO2-HF: Nuclear repulsion	2784526.603441
FMO2-HF: Total energy	-90741.41313
FMO2-MP2: Total energy	-91005.882885

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:-2:GLN)

Summations of interaction energy for fragment #1(C:-2:GLN)

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.
-2.143	0.786	-0.025	-1.409	-1.493	-0.003

Interaction energy analysis for fragmet #1(C:-2:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.036

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	0	ALA	0	-0.011	0.003	3.547	-1.598	1.284	-0.024	-1.407	-1.450	-0.003
4	C	1	ASP	-1	-0.846	-0.922	5.396	0.320	0.367	-0.001	-0.002	-0.043	0.000
5	C	2	ILE	0	-0.040	-0.002	9.209	0.031	0.031	0.000	0.000	0.000	0.000
6	C	3	VAL	0	-0.009	-0.005	10.932	-0.046	-0.046	0.000	0.000	0.000	0.000
7	C	4	LEU	0	0.000	-0.007	13.822	0.041	0.041	0.000	0.000	0.000	0.000
8	C	5	THR	0	-0.006	-0.016	16.787	-0.040	-0.040	0.000	0.000	0.000	0.000
9	C	6	GLN	0	0.015	-0.013	19.339	0.012	0.012	0.000	0.000	0.000	0.000
10	C	7	THR	0	-0.061	0.006	22.854	-0.012	-0.012	0.000	0.000	0.000	0.000
11	C	8	PRO	0	0.069	0.033	25.735	0.007	0.007	0.000	0.000	0.000	0.000
12	C	9	SER	0	0.046	0.012	27.242	0.002	0.002	0.000	0.000	0.000	0.000
13	C	10	SER	0	0.009	-0.022	28.529	-0.001	-0.001	0.000	0.000	0.000	0.000
14	C	11	LEU	0	-0.064	-0.033	31.567	0.002	0.002	0.000	0.000	0.000	0.000
15	C	12	PRO	0	0.008	0.012	34.288	0.000	0.000	0.000	0.000	0.000	0.000
16	C	13	VAL	0	-0.005	-0.014	36.867	0.002	0.002	0.000	0.000	0.000	0.000
17	C	14	SER	0	0.019	0.013	39.695	-0.005	-0.005	0.000	0.000	0.000	0.000
18	C	15	VAL	0	-0.034	-0.044	42.100	0.003	0.003	0.000	0.000	0.000	0.000
19	C	16	GLY	0	-0.036	-0.017	42.920	-0.002	-0.002	0.000	0.000	0.000	0.000
20	C	17	GLU	-1	-0.854	-0.911	39.954	0.077	0.077	0.000	0.000	0.000	0.000
21	C	18	LYS	1	0.957	0.984	34.875	-0.108	-0.108	0.000	0.000	0.000	0.000
22	C	19	VAL	0	-0.003	0.001	33.169	0.000	0.000	0.000	0.000	0.000	0.000
23	C	20	THR	0	-0.016	-0.025	28.911	0.002	0.002	0.000	0.000	0.000	0.000
24	C	21	MET	0	-0.036	0.008	27.209	-0.002	-0.002	0.000	0.000	0.000	0.000
25	C	22	THR	0	0.008	-0.009	22.480	0.009	0.009	0.000	0.000	0.000	0.000
26	C	23	CYS	0	-0.061	-0.013	19.914	-0.005	-0.005	0.000	0.000	0.000	0.000
27	C	24	LYS	1	0.859	0.916	17.080	-0.329	-0.329	0.000	0.000	0.000	0.000
28	C	25	SER	0	0.002	-0.015	12.722	-0.042	-0.042	0.000	0.000	0.000	0.000
29	C	26	SER	0	0.011	0.012	10.056	0.035	0.035	0.000	0.000	0.000	0.000
30	C	27	GLN	0	0.003	-0.004	6.326	0.214	0.214	0.000	0.000	0.000	0.000
31	C	28	THR	0	0.008	0.008	9.697	-0.254	-0.254	0.000	0.000	0.000	0.000
32	C	29	LEU	0	-0.015	-0.012	11.119	-0.001	-0.001	0.000	0.000	0.000	0.000
33	C	30	LEU	0	-0.042	-0.003	13.816	-0.069	-0.069	0.000	0.000	0.000	0.000
34	C	31	TYR	0	0.012	0.009	12.216	0.083	0.083	0.000	0.000	0.000	0.000
35	C	32	SER	0	0.028	-0.002	13.802	-0.042	-0.042	0.000	0.000	0.000	0.000
36	C	33	ASN	0	-0.026	-0.007	14.963	-0.037	-0.037	0.000	0.000	0.000	0.000
37	C	34	ASN	0	0.015	-0.013	17.582	-0.008	-0.008	0.000	0.000	0.000	0.000
38	C	35	GLN	0	0.000	0.005	18.172	0.014	0.014	0.000	0.000	0.000	0.000
39	C	36	LYS	1	0.859	0.937	18.816	-0.210	-0.210	0.000	0.000	0.000	0.000
40	C	37	ASN	0	0.030	-0.003	17.473	0.079	0.079	0.000	0.000	0.000	0.000
41	C	38	TYR	0	-0.019	0.001	15.604	-0.038	-0.038	0.000	0.000	0.000	0.000
42	C	39	LEU	0	-0.013	-0.003	17.223	0.005	0.005	0.000	0.000	0.000	0.000
43	C	40	ALA	0	-0.001	-0.007	19.474	-0.016	-0.016	0.000	0.000	0.000	0.000
44	C	41	TRP	0	0.008	-0.006	22.633	0.003	0.003	0.000	0.000	0.000	0.000
45	C	42	TYR	0	-0.034	-0.057	23.169	-0.006	-0.006	0.000	0.000	0.000	0.000
46	C	43	GLN	0	0.011	0.002	27.632	-0.002	-0.002	0.000	0.000	0.000	0.000
47	C	44	GLN	0	-0.017	-0.022	30.875	0.002	0.002	0.000	0.000	0.000	0.000
48	C	45	LYS	1	0.893	0.954	32.604	-0.087	-0.087	0.000	0.000	0.000	0.000
49	C	46	PRO	0	0.041	0.005	36.256	0.000	0.000	0.000	0.000	0.000	0.000
50	C	47	GLY	0	0.010	0.009	37.524	-0.003	-0.003	0.000	0.000	0.000	0.000
51	C	48	GLN	0	-0.042	-0.011	37.125	0.000	0.000	0.000	0.000	0.000	0.000
52	C	49	SER	0	0.029	0.029	32.982	0.002	0.002	0.000	0.000	0.000	0.000
53	C	50	PRO	0	-0.009	-0.010	28.918	-0.002	-0.002	0.000	0.000	0.000	0.000
54	C	51	LYS	1	0.894	0.950	31.268	-0.096	-0.096	0.000	0.000	0.000	0.000
55	C	52	LEU	0	-0.002	0.009	26.417	0.002	0.002	0.000	0.000	0.000	0.000
56	C	53	LEU	0	-0.035	-0.001	28.839	-0.007	-0.007	0.000	0.000	0.000	0.000
57	C	54	ILE	0	-0.011	-0.011	25.662	-0.005	-0.005	0.000	0.000	0.000	0.000
58	C	55	SER	0	0.028	0.025	24.172	0.006	0.006	0.000	0.000	0.000	0.000
59	C	56	TRP	0	-0.032	-0.029	19.302	0.002	0.002	0.000	0.000	0.000	0.000
60	C	57	ALA	0	0.023	0.027	21.229	0.005	0.005	0.000	0.000	0.000	0.000
61	C	58	PHE	0	-0.044	-0.046	23.092	-0.010	-0.010	0.000	0.000	0.000	0.000
62	C	59	THR	0	-0.012	0.009	26.560	-0.014	-0.014	0.000	0.000	0.000	0.000
63	C	60	ARG	1	0.899	0.959	28.399	-0.116	-0.116	0.000	0.000	0.000	0.000
64	C	61	LYS	1	0.934	0.975	30.860	-0.109	-0.109	0.000	0.000	0.000	0.000
65	C	62	SER	0	0.013	-0.011	32.138	-0.004	-0.004	0.000	0.000	0.000	0.000
66	C	63	GLY	0	0.023	0.009	35.702	-0.001	-0.001	0.000	0.000	0.000	0.000
67	C	64	VAL	0	-0.054	-0.013	32.968	-0.003	-0.003	0.000	0.000	0.000	0.000
68	C	65	PRO	0	0.013	-0.002	36.086	0.001	0.001	0.000	0.000	0.000	0.000
69	C	66	ASP	-1	-0.898	-0.957	36.048	0.097	0.097	0.000	0.000	0.000	0.000
70	C	67	ARG	1	0.777	0.854	36.611	-0.086	-0.086	0.000	0.000	0.000	0.000
71	C	68	PHE	0	-0.012	0.004	32.280	0.003	0.003	0.000	0.000	0.000	0.000
72	C	69	THR	0	0.009	-0.008	30.552	0.000	0.000	0.000	0.000	0.000	0.000
73	C	70	GLY	0	0.014	0.023	27.068	0.002	0.002	0.000	0.000	0.000	0.000
74	C	71	SER	0	0.026	0.001	26.062	-0.008	-0.008	0.000	0.000	0.000	0.000
75	C	72	GLY	0	0.016	0.008	22.587	0.005	0.005	0.000	0.000	0.000	0.000
76	C	73	SER	0	-0.006	-0.019	19.811	0.000	0.000	0.000	0.000	0.000	0.000
77	C	74	GLY	0	0.049	0.038	15.505	0.009	0.009	0.000	0.000	0.000	0.000
78	C	75	THR	0	0.022	0.005	12.946	0.043	0.043	0.000	0.000	0.000	0.000
79	C	76	ASP	-1	-0.827	-0.881	15.602	0.336	0.336	0.000	0.000	0.000	0.000
80	C	77	PHE	0	0.027	0.011	16.639	-0.015	-0.015	0.000	0.000	0.000	0.000
81	C	78	THR	0	-0.014	-0.008	21.759	-0.009	-0.009	0.000	0.000	0.000	0.000
82	C	79	LEU	0	-0.032	-0.005	25.373	0.000	0.000	0.000	0.000	0.000	0.000
83	C	80	THR	0	-0.006	-0.008	28.105	-0.007	-0.007	0.000	0.000	0.000	0.000
84	C	81	ILE	0	-0.003	0.007	31.659	-0.001	-0.001	0.000	0.000	0.000	0.000
85	C	82	GLY	0	-0.020	-0.011	34.946	-0.003	-0.003	0.000	0.000	0.000	0.000
86	C	83	SER	0	0.002	-0.006	37.745	-0.004	-0.004	0.000	0.000	0.000	0.000
87	C	84	VAL	0	0.014	0.018	37.141	-0.001	-0.001	0.000	0.000	0.000	0.000
88	C	85	LYS	1	0.913	0.946	39.811	-0.082	-0.082	0.000	0.000	0.000	0.000
89	C	86	ALA	0	0.056	0.015	40.902	0.002	0.002	0.000	0.000	0.000	0.000
90	C	87	GLU	-1	-0.860	-0.923	40.301	0.083	0.083	0.000	0.000	0.000	0.000
91	C	88	ASP	-1	-0.725	-0.821	36.767	0.094	0.094	0.000	0.000	0.000	0.000
92	C	89	LEU	0	-0.004	0.032	36.236	0.006	0.006	0.000	0.000	0.000	0.000
93	C	90	ALA	0	0.004	-0.002	34.136	-0.003	-0.003	0.000	0.000	0.000	0.000
94	C	91	VAL	0	-0.017	-0.001	28.916	0.001	0.001	0.000	0.000	0.000	0.000
95	C	92	TYR	0	-0.011	-0.021	28.455	0.002	0.002	0.000	0.000	0.000	0.000
96	C	93	TYR	0	0.000	0.005	24.204	0.000	0.000	0.000	0.000	0.000	0.000
97	C	95	GLN	0	-0.010	-0.028	18.350	-0.004	-0.004	0.000	0.000	0.000	0.000
98	C	96	GLN	0	0.065	0.040	12.977	0.018	0.018	0.000	0.000	0.000	0.000
99	C	97	TYR	0	0.005	-0.009	16.277	-0.013	-0.013	0.000	0.000	0.000	0.000
100	C	98	SER	0	-0.010	-0.004	11.823	-0.020	-0.020	0.000	0.000	0.000	0.000
101	C	99	ASN	0	0.015	0.003	7.700	-0.057	-0.057	0.000	0.000	0.000	0.000
102	C	100	TYR	0	-0.073	-0.021	10.532	-0.001	-0.001	0.000	0.000	0.000	0.000
103	C	101	PRO	0	0.022	-0.002	9.773	0.008	0.008	0.000	0.000	0.000	0.000
104	C	102	TRP	0	0.035	0.003	13.302	-0.008	-0.008	0.000	0.000	0.000	0.000
105	C	103	THR	0	-0.029	-0.022	14.223	-0.012	-0.012	0.000	0.000	0.000	0.000
106	C	104	PHE	0	-0.004	-0.019	16.889	0.003	0.003	0.000	0.000	0.000	0.000
107	C	105	GLY	0	0.048	0.035	19.200	0.007	0.007	0.000	0.000	0.000	0.000
108	C	106	GLY	0	-0.036	-0.039	20.758	-0.013	-0.013	0.000	0.000	0.000	0.000
109	C	107	GLY	0	-0.035	-0.025	23.375	-0.012	-0.012	0.000	0.000	0.000	0.000
110	C	108	THR	0	-0.029	-0.023	26.023	0.002	0.002	0.000	0.000	0.000	0.000
111	C	109	ARG	1	0.813	0.884	28.775	-0.083	-0.083	0.000	0.000	0.000	0.000
112	C	110	LEU	0	-0.018	0.014	32.250	-0.002	-0.002	0.000	0.000	0.000	0.000
113	C	111	GLU	-1	-0.830	-0.895	34.970	0.078	0.078	0.000	0.000	0.000	0.000
114	C	112	ILE	0	0.043	0.038	38.423	0.000	0.000	0.000	0.000	0.000	0.000
115	C	135	GLU	-1	-0.881	-0.952	38.565	0.081	0.081	0.000	0.000	0.000	0.000
116	C	136	VAL	0	-0.049	-0.014	33.393	-0.001	-0.001	0.000	0.000	0.000	0.000
117	C	137	GLN	0	-0.021	-0.010	36.831	-0.001	-0.001	0.000	0.000	0.000	0.000
118	C	138	LEU	0	-0.003	-0.015	30.847	0.000	0.000	0.000	0.000	0.000	0.000
119	C	139	GLN	0	-0.038	-0.019	35.327	-0.002	-0.002	0.000	0.000	0.000	0.000
120	C	140	GLN	0	0.013	-0.023	32.380	0.004	0.004	0.000	0.000	0.000	0.000
121	C	141	SER	0	0.044	0.041	36.422	-0.002	-0.002	0.000	0.000	0.000	0.000
122	C	142	GLY	0	-0.001	-0.001	37.906	0.002	0.002	0.000	0.000	0.000	0.000
123	C	143	PRO	0	-0.043	-0.026	38.525	0.002	0.002	0.000	0.000	0.000	0.000
124	C	144	GLU	-1	-0.876	-0.941	36.794	0.055	0.055	0.000	0.000	0.000	0.000
125	C	145	VAL	0	-0.027	-0.009	38.131	0.002	0.002	0.000	0.000	0.000	0.000
126	C	146	VAL	0	0.030	0.015	36.190	-0.002	-0.002	0.000	0.000	0.000	0.000
127	C	147	LYS	1	0.991	0.996	38.995	-0.035	-0.035	0.000	0.000	0.000	0.000
128	C	148	THR	0	0.048	0.025	35.040	0.003	0.003	0.000	0.000	0.000	0.000
129	C	149	GLY	0	-0.032	-0.006	34.631	-0.003	-0.003	0.000	0.000	0.000	0.000
130	C	150	ALA	0	-0.041	-0.002	35.587	0.000	0.000	0.000	0.000	0.000	0.000
131	C	151	SER	0	-0.008	-0.026	33.799	0.005	0.005	0.000	0.000	0.000	0.000
132	C	152	VAL	0	0.007	0.013	32.618	-0.003	-0.003	0.000	0.000	0.000	0.000
133	C	153	LYS	1	0.937	0.974	32.794	-0.065	-0.065	0.000	0.000	0.000	0.000
134	C	154	ILE	0	0.004	0.022	31.012	-0.003	-0.003	0.000	0.000	0.000	0.000
135	C	155	SER	0	0.017	-0.004	32.839	0.003	0.003	0.000	0.000	0.000	0.000
136	C	156	CYS	0	-0.016	0.003	27.836	0.006	0.006	0.000	0.000	0.000	0.000
137	C	157	LYS	1	0.931	0.995	34.017	-0.063	-0.063	0.000	0.000	0.000	0.000
138	C	158	ALA	0	0.011	0.009	33.506	0.001	0.001	0.000	0.000	0.000	0.000
139	C	159	SER	0	-0.024	-0.025	35.618	-0.005	-0.005	0.000	0.000	0.000	0.000
140	C	160	GLY	0	0.052	0.022	37.475	0.003	0.003	0.000	0.000	0.000	0.000
141	C	161	TYR	0	-0.024	-0.017	30.996	0.002	0.002	0.000	0.000	0.000	0.000
142	C	162	SER	0	0.011	0.009	33.688	-0.002	-0.002	0.000	0.000	0.000	0.000
143	C	163	PHE	0	0.071	0.027	31.421	0.005	0.005	0.000	0.000	0.000	0.000
144	C	164	THR	0	0.030	-0.004	30.181	0.006	0.006	0.000	0.000	0.000	0.000
145	C	165	GLY	0	-0.020	0.007	28.772	0.003	0.003	0.000	0.000	0.000	0.000
146	C	166	TYR	0	-0.112	-0.087	26.751	0.003	0.003	0.000	0.000	0.000	0.000
147	C	167	PHE	0	-0.012	0.007	20.735	-0.003	-0.003	0.000	0.000	0.000	0.000
148	C	168	ILE	0	-0.011	-0.007	24.991	-0.005	-0.005	0.000	0.000	0.000	0.000
149	C	169	ASN	0	0.009	-0.024	21.505	0.019	0.019	0.000	0.000	0.000	0.000
150	C	170	TRP	0	0.040	0.019	23.330	-0.012	-0.012	0.000	0.000	0.000	0.000
151	C	171	VAL	0	-0.029	-0.023	23.178	0.011	0.011	0.000	0.000	0.000	0.000
152	C	172	LYS	1	0.892	0.956	24.245	-0.112	-0.112	0.000	0.000	0.000	0.000
153	C	173	LYS	1	0.878	0.936	25.502	-0.106	-0.106	0.000	0.000	0.000	0.000
154	C	174	ASN	0	0.018	-0.006	28.000	-0.003	-0.003	0.000	0.000	0.000	0.000
155	C	175	SER	0	0.031	0.008	29.873	0.003	0.003	0.000	0.000	0.000	0.000
156	C	176	GLY	0	-0.009	-0.013	31.249	-0.002	-0.002	0.000	0.000	0.000	0.000
157	C	177	LYS	1	0.974	0.997	25.990	-0.089	-0.089	0.000	0.000	0.000	0.000
158	C	178	SER	0	0.031	0.029	22.532	-0.004	-0.004	0.000	0.000	0.000	0.000
159	C	179	PRO	0	-0.055	-0.024	23.844	-0.004	-0.004	0.000	0.000	0.000	0.000
160	C	180	GLU	-1	-0.830	-0.888	20.732	0.151	0.151	0.000	0.000	0.000	0.000
161	C	181	TRP	0	0.009	0.011	15.595	-0.005	-0.005	0.000	0.000	0.000	0.000
162	C	182	ILE	0	-0.014	-0.005	18.890	0.011	0.011	0.000	0.000	0.000	0.000
163	C	183	GLY	0	0.062	0.010	18.859	0.013	0.013	0.000	0.000	0.000	0.000
164	C	184	HIS	0	-0.074	-0.001	18.246	-0.003	-0.003	0.000	0.000	0.000	0.000
165	C	185	ILE	0	0.019	0.012	20.827	0.009	0.009	0.000	0.000	0.000	0.000
166	C	186	SER	0	0.004	0.011	22.167	-0.008	-0.008	0.000	0.000	0.000	0.000
167	C	187	SER	0	-0.013	-0.029	23.838	-0.005	-0.005	0.000	0.000	0.000	0.000
168	C	188	SER	0	-0.010	-0.009	27.117	-0.004	-0.004	0.000	0.000	0.000	0.000
169	C	189	TYR	0	-0.001	0.000	24.043	-0.007	-0.007	0.000	0.000	0.000	0.000
170	C	190	ALA	0	-0.019	0.007	24.986	0.002	0.002	0.000	0.000	0.000	0.000
171	C	191	THR	0	-0.020	-0.002	19.175	0.002	0.002	0.000	0.000	0.000	0.000
172	C	192	SER	0	0.004	-0.001	20.911	0.000	0.000	0.000	0.000	0.000	0.000
173	C	193	THR	0	-0.001	0.011	14.860	0.013	0.013	0.000	0.000	0.000	0.000
174	C	194	TYR	0	0.020	0.004	16.929	-0.022	-0.022	0.000	0.000	0.000	0.000
175	C	195	ASN	0	0.010	0.001	15.197	0.045	0.045	0.000	0.000	0.000	0.000
176	C	196	GLN	0	0.064	0.024	13.139	-0.001	-0.001	0.000	0.000	0.000	0.000
177	C	197	LYS	1	0.837	0.900	15.254	-0.159	-0.159	0.000	0.000	0.000	0.000
178	C	198	PHE	0	-0.013	-0.023	18.020	-0.023	-0.023	0.000	0.000	0.000	0.000
179	C	199	LYS	1	0.978	1.014	15.975	-0.257	-0.257	0.000	0.000	0.000	0.000
180	C	200	ASN	0	-0.002	-0.004	19.869	-0.001	-0.001	0.000	0.000	0.000	0.000
181	C	201	LYS	1	0.756	0.882	22.908	-0.096	-0.096	0.000	0.000	0.000	0.000
182	C	202	ALA	0	0.019	-0.009	23.414	-0.010	-0.010	0.000	0.000	0.000	0.000
183	C	203	ALA	0	0.011	0.018	23.968	0.008	0.008	0.000	0.000	0.000	0.000
184	C	204	PHE	0	-0.041	-0.021	21.407	-0.009	-0.009	0.000	0.000	0.000	0.000
185	C	205	THR	0	-0.001	-0.005	26.594	-0.004	-0.004	0.000	0.000	0.000	0.000
186	C	206	VAL	0	-0.009	-0.008	28.452	0.002	0.002	0.000	0.000	0.000	0.000
187	C	207	ASP	-1	-0.775	-0.848	30.893	0.061	0.061	0.000	0.000	0.000	0.000
188	C	208	THR	0	0.001	-0.014	32.838	0.002	0.002	0.000	0.000	0.000	0.000
189	C	209	SER	0	-0.029	-0.019	34.602	-0.001	-0.001	0.000	0.000	0.000	0.000
190	C	210	SER	0	-0.061	-0.054	37.802	-0.001	-0.001	0.000	0.000	0.000	0.000
191	C	211	SER	0	-0.030	-0.013	35.136	0.001	0.001	0.000	0.000	0.000	0.000
192	C	212	THR	0	0.012	0.005	34.729	0.002	0.002	0.000	0.000	0.000	0.000
193	C	213	ALA	0	-0.005	0.011	29.399	0.001	0.001	0.000	0.000	0.000	0.000
194	C	214	PHE	0	-0.015	-0.041	30.546	-0.005	-0.005	0.000	0.000	0.000	0.000
195	C	215	MET	0	0.003	0.023	26.737	0.010	0.010	0.000	0.000	0.000	0.000
196	C	216	GLN	0	-0.039	-0.020	29.129	-0.004	-0.004	0.000	0.000	0.000	0.000
197	C	217	LEU	0	-0.011	0.000	27.120	0.007	0.007	0.000	0.000	0.000	0.000
198	C	218	ASN	0	0.039	0.021	27.236	-0.012	-0.012	0.000	0.000	0.000	0.000
199	C	219	SER	0	0.044	-0.001	29.275	0.002	0.002	0.000	0.000	0.000	0.000
200	C	220	LEU	0	-0.076	-0.012	30.587	0.001	0.001	0.000	0.000	0.000	0.000
201	C	221	THR	0	0.054	0.017	29.721	-0.007	-0.007	0.000	0.000	0.000	0.000
202	C	222	SER	0	0.064	0.007	32.261	0.002	0.002	0.000	0.000	0.000	0.000
203	C	223	GLU	-1	-0.929	-0.948	26.448	0.075	0.075	0.000	0.000	0.000	0.000
204	C	224	ASP	-1	-0.811	-0.880	27.622	0.091	0.091	0.000	0.000	0.000	0.000
205	C	225	SER	0	0.021	0.042	29.582	0.001	0.001	0.000	0.000	0.000	0.000
206	C	226	ALA	0	-0.061	-0.023	29.606	0.003	0.003	0.000	0.000	0.000	0.000
207	C	227	VAL	0	-0.021	0.001	31.319	-0.004	-0.004	0.000	0.000	0.000	0.000
208	C	228	TYR	0	0.003	-0.025	26.755	0.010	0.010	0.000	0.000	0.000	0.000
209	C	229	TYR	0	-0.016	0.002	28.305	-0.005	-0.005	0.000	0.000	0.000	0.000
210	C	231	VAL	0	0.015	-0.024	25.734	-0.004	-0.004	0.000	0.000	0.000	0.000
211	C	232	ARG	1	0.821	0.912	26.466	-0.108	-0.108	0.000	0.000	0.000	0.000
212	C	233	SER	0	0.040	0.028	22.382	0.004	0.004	0.000	0.000	0.000	0.000
213	C	234	GLY	0	0.025	0.020	24.790	-0.008	-0.008	0.000	0.000	0.000	0.000
214	C	235	ASN	0	0.006	0.004	23.063	0.015	0.015	0.000	0.000	0.000	0.000
215	C	236	TYR	0	0.044	0.011	23.117	-0.002	-0.002	0.000	0.000	0.000	0.000
216	C	237	GLU	-1	-0.766	-0.882	23.660	0.181	0.181	0.000	0.000	0.000	0.000
217	C	238	GLU	-1	-0.839	-0.871	26.023	0.120	0.120	0.000	0.000	0.000	0.000
218	C	239	TYR	0	-0.027	-0.005	15.694	-0.003	-0.003	0.000	0.000	0.000	0.000
219	C	240	ALA	0	0.011	0.011	21.834	0.005	0.005	0.000	0.000	0.000	0.000
220	C	241	MET	0	-0.028	-0.013	21.078	-0.013	-0.013	0.000	0.000	0.000	0.000
221	C	242	ASP	-1	-0.743	-0.833	24.794	0.125	0.125	0.000	0.000	0.000	0.000
222	C	243	TYR	0	-0.040	-0.023	28.447	-0.002	-0.002	0.000	0.000	0.000	0.000
223	C	244	TRP	0	-0.014	-0.010	25.556	0.002	0.002	0.000	0.000	0.000	0.000
224	C	245	GLY	0	0.061	0.040	30.954	-0.005	-0.005	0.000	0.000	0.000	0.000
225	C	246	GLN	0	-0.030	-0.029	33.361	0.005	0.005	0.000	0.000	0.000	0.000
226	C	247	GLY	0	-0.006	-0.009	33.133	0.000	0.000	0.000	0.000	0.000	0.000
227	C	248	THR	0	-0.011	-0.007	33.331	-0.003	-0.003	0.000	0.000	0.000	0.000
228	C	249	SER	0	-0.050	-0.017	33.602	0.004	0.004	0.000	0.000	0.000	0.000
229	C	250	VAL	0	0.053	0.031	32.755	-0.003	-0.003	0.000	0.000	0.000	0.000
230	C	251	THR	0	-0.023	-0.016	34.401	0.002	0.002	0.000	0.000	0.000	0.000
231	C	252	VAL	0	-0.012	-0.007	33.217	-0.002	-0.002	0.000	0.000	0.000	0.000
232	C	253	SER	0	-0.056	-0.054	36.403	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:-2:GLN)