FMO DATABASE

FMODB ID: JLK99

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2879090.102985
FMO2-HF: Nuclear repulsion	2788348.395951
FMO2-HF: Total energy	-90741.707034
FMO2-MP2: Total energy	-91006.214409

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.
-0.729	1.058	-0.011	-0.852	-0.924	0

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 : -0.011 / q_NPA : -0.025

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].
3	C	0	ALA	0	0.004	0.006	3.849	-0.422	1.365	-0.011	-0.852	-0.924
4	C	1	ASP	-1	-0.849	-0.926	5.567	0.295	0.295	0.000	0.000	0.000
5	C	2	ILE	0	-0.049	-0.010	8.821	0.090	0.090	0.000	0.000	0.000
6	C	3	VAL	0	-0.002	0.008	10.973	-0.052	-0.052	0.000	0.000	0.000
7	C	4	LEU	0	0.002	-0.005	13.851	0.054	0.054	0.000	0.000	0.000
8	C	5	THR	0	0.019	0.001	16.905	-0.047	-0.047	0.000	0.000	0.000
9	C	6	GLN	0	0.010	-0.008	19.175	0.013	0.013	0.000	0.000	0.000
10	C	7	THR	0	-0.061	-0.007	22.638	-0.010	-0.010	0.000	0.000	0.000
11	C	8	PRO	0	0.052	0.022	25.535	0.008	0.008	0.000	0.000	0.000
12	C	9	SER	0	0.039	0.016	27.357	0.005	0.005	0.000	0.000	0.000
13	C	10	SER	0	0.000	-0.029	28.464	-0.001	-0.001	0.000	0.000	0.000
14	C	11	LEU	0	-0.039	-0.019	31.301	0.002	0.002	0.000	0.000	0.000
15	C	12	PRO	0	-0.008	0.007	34.204	0.000	0.000	0.000	0.000	0.000
16	C	13	VAL	0	-0.006	-0.007	37.015	0.003	0.003	0.000	0.000	0.000
17	C	14	SER	0	0.004	-0.020	39.828	-0.004	-0.004	0.000	0.000	0.000
18	C	15	VAL	0	-0.068	-0.049	42.496	0.003	0.003	0.000	0.000	0.000
19	C	16	GLY	0	0.017	0.015	43.106	-0.003	-0.003	0.000	0.000	0.000
20	C	17	GLU	-1	-0.784	-0.854	40.163	0.073	0.073	0.000	0.000	0.000
21	C	18	LYS	1	0.937	0.985	34.673	-0.110	-0.110	0.000	0.000	0.000
22	C	19	VAL	0	0.009	0.009	33.359	-0.001	-0.001	0.000	0.000	0.000
23	C	20	THR	0	-0.023	-0.037	29.358	0.001	0.001	0.000	0.000	0.000
24	C	21	MET	0	-0.033	0.009	27.277	-0.004	-0.004	0.000	0.000	0.000
25	C	22	THR	0	0.018	0.003	22.441	0.009	0.009	0.000	0.000	0.000
26	C	23	CYS	0	-0.046	-0.014	19.867	-0.008	-0.008	0.000	0.000	0.000
27	C	24	LYS	1	0.843	0.915	16.955	-0.380	-0.380	0.000	0.000	0.000
28	C	25	SER	0	-0.001	-0.019	12.758	-0.049	-0.049	0.000	0.000	0.000
29	C	26	SER	0	-0.002	0.005	9.835	0.024	0.024	0.000	0.000	0.000
30	C	27	GLN	0	-0.015	-0.014	6.605	0.312	0.312	0.000	0.000	0.000
31	C	28	THR	0	0.003	0.008	9.439	-0.267	-0.267	0.000	0.000	0.000
32	C	29	LEU	0	-0.006	-0.010	11.010	-0.023	-0.023	0.000	0.000	0.000
33	C	30	LEU	0	-0.064	0.005	13.797	-0.063	-0.063	0.000	0.000	0.000
34	C	31	TYR	0	0.028	0.011	12.029	0.086	0.086	0.000	0.000	0.000
35	C	32	SER	0	0.056	0.009	13.961	-0.033	-0.033	0.000	0.000	0.000
36	C	33	ASN	0	-0.042	-0.018	14.153	-0.033	-0.033	0.000	0.000	0.000
37	C	34	ASN	0	0.004	-0.012	17.728	-0.015	-0.015	0.000	0.000	0.000
38	C	35	GLN	0	-0.001	0.007	18.028	0.013	0.013	0.000	0.000	0.000
39	C	36	LYS	1	0.863	0.936	19.372	-0.217	-0.217	0.000	0.000	0.000
40	C	37	ASN	0	0.049	-0.001	17.351	0.081	0.081	0.000	0.000	0.000
41	C	38	TYR	0	-0.014	0.002	15.162	-0.039	-0.039	0.000	0.000	0.000
42	C	39	LEU	0	-0.014	-0.003	16.754	0.005	0.005	0.000	0.000	0.000
43	C	40	ALA	0	-0.009	-0.004	19.167	-0.016	-0.016	0.000	0.000	0.000
44	C	41	TRP	0	0.009	-0.003	22.464	0.002	0.002	0.000	0.000	0.000
45	C	42	TYR	0	-0.033	-0.039	23.256	-0.006	-0.006	0.000	0.000	0.000
46	C	43	GLN	0	0.004	-0.009	27.684	-0.002	-0.002	0.000	0.000	0.000
47	C	44	GLN	0	-0.009	-0.023	30.790	0.001	0.001	0.000	0.000	0.000
48	C	45	LYS	1	0.899	0.959	32.464	-0.084	-0.084	0.000	0.000	0.000
49	C	46	PRO	0	0.019	-0.005	36.142	0.000	0.000	0.000	0.000	0.000
50	C	47	GLY	0	0.007	0.010	37.714	-0.001	-0.001	0.000	0.000	0.000
51	C	48	GLN	0	-0.028	-0.006	36.751	0.000	0.000	0.000	0.000	0.000
52	C	49	SER	0	0.016	0.022	32.877	0.002	0.002	0.000	0.000	0.000
53	C	50	PRO	0	-0.025	-0.007	28.902	-0.001	-0.001	0.000	0.000	0.000
54	C	51	LYS	1	0.889	0.945	31.041	-0.091	-0.091	0.000	0.000	0.000
55	C	52	LEU	0	-0.002	0.012	26.139	0.002	0.002	0.000	0.000	0.000
56	C	53	LEU	0	-0.051	-0.013	28.859	-0.007	-0.007	0.000	0.000	0.000
57	C	54	ILE	0	-0.009	-0.013	25.775	-0.004	-0.004	0.000	0.000	0.000
58	C	55	SER	0	0.031	0.019	23.861	0.006	0.006	0.000	0.000	0.000
59	C	56	TRP	0	-0.010	-0.007	19.161	0.003	0.003	0.000	0.000	0.000
60	C	57	ALA	0	0.000	0.001	21.194	0.004	0.004	0.000	0.000	0.000
61	C	58	PHE	0	-0.016	-0.013	23.083	-0.011	-0.011	0.000	0.000	0.000
62	C	59	THR	0	-0.027	-0.004	26.356	-0.015	-0.015	0.000	0.000	0.000
63	C	60	ARG	1	0.884	0.947	28.256	-0.117	-0.117	0.000	0.000	0.000
64	C	61	LYS	1	0.933	0.984	30.843	-0.108	-0.108	0.000	0.000	0.000
65	C	62	SER	0	0.010	-0.011	32.006	-0.005	-0.005	0.000	0.000	0.000
66	C	63	GLY	0	0.028	0.013	35.565	-0.001	-0.001	0.000	0.000	0.000
67	C	64	VAL	0	-0.055	-0.016	32.904	-0.003	-0.003	0.000	0.000	0.000
68	C	65	PRO	0	0.002	-0.006	36.075	0.002	0.002	0.000	0.000	0.000
69	C	66	ASP	-1	-0.881	-0.951	36.263	0.096	0.096	0.000	0.000	0.000
70	C	67	ARG	1	0.789	0.868	36.284	-0.082	-0.082	0.000	0.000	0.000
71	C	68	PHE	0	0.000	0.008	32.499	0.003	0.003	0.000	0.000	0.000
72	C	69	THR	0	0.020	0.004	30.843	0.002	0.002	0.000	0.000	0.000
73	C	70	GLY	0	0.015	0.015	27.285	0.000	0.000	0.000	0.000	0.000
74	C	71	SER	0	0.021	-0.003	25.886	-0.009	-0.009	0.000	0.000	0.000
75	C	72	GLY	0	0.022	0.008	22.344	0.003	0.003	0.000	0.000	0.000
76	C	73	SER	0	-0.004	-0.015	19.499	-0.002	-0.002	0.000	0.000	0.000
77	C	74	GLY	0	0.042	0.036	15.189	0.011	0.011	0.000	0.000	0.000
78	C	75	THR	0	0.023	-0.004	12.880	0.043	0.043	0.000	0.000	0.000
79	C	76	ASP	-1	-0.826	-0.871	15.512	0.366	0.366	0.000	0.000	0.000
80	C	77	PHE	0	0.028	0.012	16.674	-0.021	-0.021	0.000	0.000	0.000
81	C	78	THR	0	0.002	-0.004	21.769	-0.008	-0.008	0.000	0.000	0.000
82	C	79	LEU	0	-0.031	-0.007	25.303	0.001	0.001	0.000	0.000	0.000
83	C	80	THR	0	0.000	0.002	28.115	-0.007	-0.007	0.000	0.000	0.000
84	C	81	ILE	0	-0.007	0.013	31.762	0.000	0.000	0.000	0.000	0.000
85	C	82	GLY	0	-0.012	-0.014	35.115	-0.003	-0.003	0.000	0.000	0.000
86	C	83	SER	0	-0.041	-0.046	37.741	-0.004	-0.004	0.000	0.000	0.000
87	C	84	VAL	0	0.017	0.024	37.322	0.000	0.000	0.000	0.000	0.000
88	C	85	LYS	1	0.882	0.921	39.975	-0.081	-0.081	0.000	0.000	0.000
89	C	86	ALA	0	0.053	0.017	41.233	0.002	0.002	0.000	0.000	0.000
90	C	87	GLU	-1	-0.851	-0.909	40.107	0.081	0.081	0.000	0.000	0.000
91	C	88	ASP	-1	-0.730	-0.845	36.986	0.092	0.092	0.000	0.000	0.000
92	C	89	LEU	0	-0.008	0.027	36.330	0.005	0.005	0.000	0.000	0.000
93	C	90	ALA	0	0.003	-0.005	33.919	-0.002	-0.002	0.000	0.000	0.000
94	C	91	VAL	0	-0.027	-0.003	28.948	0.001	0.001	0.000	0.000	0.000
95	C	92	TYR	0	-0.009	-0.015	28.487	0.002	0.002	0.000	0.000	0.000
96	C	93	TYR	0	0.000	0.004	24.300	-0.002	-0.002	0.000	0.000	0.000
97	C	95	GLN	0	-0.020	-0.038	18.261	-0.007	-0.007	0.000	0.000	0.000
98	C	96	GLN	0	0.030	0.011	12.834	0.041	0.041	0.000	0.000	0.000
99	C	97	TYR	0	0.022	-0.003	16.028	-0.019	-0.019	0.000	0.000	0.000
100	C	98	SER	0	-0.021	-0.001	11.407	-0.012	-0.012	0.000	0.000	0.000
101	C	99	ASN	0	0.015	0.005	7.162	-0.021	-0.021	0.000	0.000	0.000
102	C	100	TYR	0	-0.061	-0.032	10.352	-0.004	-0.004	0.000	0.000	0.000
103	C	101	PRO	0	0.017	0.004	9.623	-0.025	-0.025	0.000	0.000	0.000
104	C	102	TRP	0	0.033	0.016	13.170	-0.006	-0.006	0.000	0.000	0.000
105	C	103	THR	0	-0.048	-0.037	14.118	-0.015	-0.015	0.000	0.000	0.000
106	C	104	PHE	0	0.011	-0.014	16.839	0.010	0.010	0.000	0.000	0.000
107	C	105	GLY	0	0.051	0.033	18.966	0.004	0.004	0.000	0.000	0.000
108	C	106	GLY	0	-0.042	-0.033	20.651	-0.015	-0.015	0.000	0.000	0.000
109	C	107	GLY	0	0.001	-0.016	23.063	-0.013	-0.013	0.000	0.000	0.000
110	C	108	THR	0	-0.037	-0.028	25.893	0.006	0.006	0.000	0.000	0.000
111	C	109	ARG	1	0.811	0.888	28.651	-0.072	-0.072	0.000	0.000	0.000
112	C	110	LEU	0	-0.012	0.009	32.137	-0.001	-0.001	0.000	0.000	0.000
113	C	111	GLU	-1	-0.820	-0.884	34.783	0.069	0.069	0.000	0.000	0.000
114	C	112	ILE	0	0.039	0.027	38.221	0.000	0.000	0.000	0.000	0.000
115	C	135	GLU	-1	-0.835	-0.899	37.738	0.085	0.085	0.000	0.000	0.000
116	C	136	VAL	0	-0.062	-0.026	33.180	-0.002	-0.002	0.000	0.000	0.000
117	C	137	GLN	0	-0.019	-0.006	36.640	-0.002	-0.002	0.000	0.000	0.000
118	C	138	LEU	0	0.001	-0.017	30.522	0.001	0.001	0.000	0.000	0.000
119	C	139	GLN	0	-0.015	-0.006	34.903	-0.002	-0.002	0.000	0.000	0.000
120	C	140	GLN	0	0.008	-0.019	32.395	0.004	0.004	0.000	0.000	0.000
121	C	141	SER	0	0.025	0.033	36.283	-0.002	-0.002	0.000	0.000	0.000
122	C	142	GLY	0	0.013	0.010	37.778	0.002	0.002	0.000	0.000	0.000
123	C	143	PRO	0	-0.044	-0.024	38.286	0.002	0.002	0.000	0.000	0.000
124	C	144	GLU	-1	-0.858	-0.940	36.858	0.044	0.044	0.000	0.000	0.000
125	C	145	VAL	0	-0.039	-0.020	38.214	0.001	0.001	0.000	0.000	0.000
126	C	146	VAL	0	0.038	0.031	36.327	-0.002	-0.002	0.000	0.000	0.000
127	C	147	LYS	1	0.958	0.987	39.164	-0.025	-0.025	0.000	0.000	0.000
128	C	148	THR	0	0.026	-0.010	34.836	0.003	0.003	0.000	0.000	0.000
129	C	149	GLY	0	-0.023	-0.007	34.893	-0.002	-0.002	0.000	0.000	0.000
130	C	150	ALA	0	-0.028	0.002	35.751	0.001	0.001	0.000	0.000	0.000
131	C	151	SER	0	-0.032	-0.030	33.584	0.003	0.003	0.000	0.000	0.000
132	C	152	VAL	0	0.013	0.020	32.837	-0.002	-0.002	0.000	0.000	0.000
133	C	153	LYS	1	0.924	0.961	32.704	-0.064	-0.064	0.000	0.000	0.000
134	C	154	ILE	0	0.020	0.035	30.794	-0.002	-0.002	0.000	0.000	0.000
135	C	155	SER	0	0.020	-0.004	32.903	0.002	0.002	0.000	0.000	0.000
136	C	156	CYS	0	-0.001	0.007	27.925	0.004	0.004	0.000	0.000	0.000
137	C	157	LYS	1	0.920	0.988	33.940	-0.064	-0.064	0.000	0.000	0.000
138	C	158	ALA	0	0.011	0.004	33.555	0.001	0.001	0.000	0.000	0.000
139	C	159	SER	0	-0.011	-0.019	35.639	-0.005	-0.005	0.000	0.000	0.000
140	C	160	GLY	0	0.041	0.019	36.915	0.003	0.003	0.000	0.000	0.000
141	C	161	TYR	0	-0.015	-0.003	30.802	0.001	0.001	0.000	0.000	0.000
142	C	162	SER	0	0.012	0.005	33.621	-0.003	-0.003	0.000	0.000	0.000
143	C	163	PHE	0	0.055	0.013	31.436	0.006	0.006	0.000	0.000	0.000
144	C	164	THR	0	0.041	0.007	30.172	0.006	0.006	0.000	0.000	0.000
145	C	165	GLY	0	-0.011	0.016	28.603	0.005	0.005	0.000	0.000	0.000
146	C	166	TYR	0	-0.102	-0.078	26.315	0.005	0.005	0.000	0.000	0.000
147	C	167	PHE	0	-0.007	0.011	20.320	-0.004	-0.004	0.000	0.000	0.000
148	C	168	ILE	0	-0.018	-0.003	24.645	-0.005	-0.005	0.000	0.000	0.000
149	C	169	ASN	0	0.011	-0.024	21.484	0.016	0.016	0.000	0.000	0.000
150	C	170	TRP	0	0.028	0.015	23.280	-0.013	-0.013	0.000	0.000	0.000
151	C	171	VAL	0	-0.013	-0.012	23.131	0.008	0.008	0.000	0.000	0.000
152	C	172	LYS	1	0.872	0.947	24.425	-0.077	-0.077	0.000	0.000	0.000
153	C	173	LYS	1	0.872	0.933	25.779	-0.091	-0.091	0.000	0.000	0.000
154	C	174	ASN	0	0.028	0.007	28.115	-0.003	-0.003	0.000	0.000	0.000
155	C	175	SER	0	0.026	0.010	30.070	0.003	0.003	0.000	0.000	0.000
156	C	176	GLY	0	-0.001	-0.008	31.314	-0.002	-0.002	0.000	0.000	0.000
157	C	177	LYS	1	0.956	0.988	26.057	-0.063	-0.063	0.000	0.000	0.000
158	C	178	SER	0	0.047	0.034	22.442	-0.003	-0.003	0.000	0.000	0.000
159	C	179	PRO	0	-0.057	-0.028	23.726	-0.008	-0.008	0.000	0.000	0.000
160	C	180	GLU	-1	-0.848	-0.896	20.868	0.101	0.101	0.000	0.000	0.000
161	C	181	TRP	0	0.015	0.009	15.580	-0.006	-0.006	0.000	0.000	0.000
162	C	182	ILE	0	-0.019	-0.008	19.126	0.002	0.002	0.000	0.000	0.000
163	C	183	GLY	0	0.052	0.001	18.810	0.004	0.004	0.000	0.000	0.000
164	C	184	HIS	0	-0.051	0.006	18.139	0.004	0.004	0.000	0.000	0.000
165	C	185	ILE	0	0.001	0.007	21.133	0.007	0.007	0.000	0.000	0.000
166	C	186	SER	0	0.026	0.020	21.942	-0.008	-0.008	0.000	0.000	0.000
167	C	187	SER	0	-0.025	-0.037	23.752	-0.006	-0.006	0.000	0.000	0.000
168	C	188	SER	0	-0.025	-0.024	26.923	-0.005	-0.005	0.000	0.000	0.000
169	C	189	TYR	0	-0.014	-0.001	24.277	-0.007	-0.007	0.000	0.000	0.000
170	C	190	ALA	0	-0.016	0.000	25.113	0.003	0.003	0.000	0.000	0.000
171	C	191	THR	0	-0.003	0.001	19.461	0.002	0.002	0.000	0.000	0.000
172	C	192	SER	0	-0.020	-0.009	21.290	0.005	0.005	0.000	0.000	0.000
173	C	193	THR	0	0.004	0.016	15.054	0.011	0.011	0.000	0.000	0.000
174	C	194	TYR	0	0.026	0.013	17.481	-0.015	-0.015	0.000	0.000	0.000
175	C	195	ASN	0	0.010	0.000	15.414	0.019	0.019	0.000	0.000	0.000
176	C	196	GLN	0	0.064	0.024	12.854	0.020	0.020	0.000	0.000	0.000
177	C	197	LYS	1	0.843	0.903	15.262	-0.097	-0.097	0.000	0.000	0.000
178	C	198	PHE	0	0.003	-0.017	18.062	-0.012	-0.012	0.000	0.000	0.000
179	C	199	LYS	1	0.918	0.978	14.920	-0.191	-0.191	0.000	0.000	0.000
180	C	200	ASN	0	0.030	0.019	19.765	0.009	0.009	0.000	0.000	0.000
181	C	201	LYS	1	0.760	0.889	22.756	-0.061	-0.061	0.000	0.000	0.000
182	C	202	ALA	0	0.019	-0.013	23.478	-0.006	-0.006	0.000	0.000	0.000
183	C	203	ALA	0	0.015	0.016	23.900	0.007	0.007	0.000	0.000	0.000
184	C	204	PHE	0	-0.046	-0.016	21.289	-0.008	-0.008	0.000	0.000	0.000
185	C	205	THR	0	-0.004	-0.009	26.627	-0.003	-0.003	0.000	0.000	0.000
186	C	206	VAL	0	-0.009	-0.012	28.690	0.001	0.001	0.000	0.000	0.000
187	C	207	ASP	-1	-0.740	-0.820	31.194	0.062	0.062	0.000	0.000	0.000
188	C	208	THR	0	0.027	0.002	33.157	0.002	0.002	0.000	0.000	0.000
189	C	209	SER	0	-0.052	-0.033	34.906	-0.001	-0.001	0.000	0.000	0.000
190	C	210	SER	0	-0.060	-0.044	38.092	-0.001	-0.001	0.000	0.000	0.000
191	C	211	SER	0	-0.054	-0.027	35.265	0.001	0.001	0.000	0.000	0.000
192	C	212	THR	0	0.013	0.001	34.881	0.001	0.001	0.000	0.000	0.000
193	C	213	ALA	0	0.013	0.011	29.566	0.002	0.002	0.000	0.000	0.000
194	C	214	PHE	0	-0.019	-0.039	30.439	-0.006	-0.006	0.000	0.000	0.000
195	C	215	MET	0	-0.009	0.012	26.626	0.009	0.009	0.000	0.000	0.000
196	C	216	GLN	0	-0.025	-0.002	29.220	-0.003	-0.003	0.000	0.000	0.000
197	C	217	LEU	0	-0.019	-0.007	27.267	0.006	0.006	0.000	0.000	0.000
198	C	218	ASN	0	0.004	-0.005	26.807	-0.010	-0.010	0.000	0.000	0.000
199	C	219	SER	0	0.050	0.011	29.452	-0.001	-0.001	0.000	0.000	0.000
200	C	220	LEU	0	-0.065	-0.024	30.631	0.000	0.000	0.000	0.000	0.000
201	C	221	THR	0	0.033	0.001	29.945	-0.005	-0.005	0.000	0.000	0.000
202	C	222	SER	0	0.063	0.015	32.461	0.002	0.002	0.000	0.000	0.000
203	C	223	GLU	-1	-0.905	-0.941	26.788	0.041	0.041	0.000	0.000	0.000
204	C	224	ASP	-1	-0.817	-0.873	28.059	0.059	0.059	0.000	0.000	0.000
205	C	225	SER	0	0.006	0.023	29.980	0.003	0.003	0.000	0.000	0.000
206	C	226	ALA	0	-0.055	-0.023	29.859	0.001	0.001	0.000	0.000	0.000
207	C	227	VAL	0	0.010	0.016	31.733	-0.002	-0.002	0.000	0.000	0.000
208	C	228	TYR	0	-0.017	-0.035	26.958	0.007	0.007	0.000	0.000	0.000
209	C	229	TYR	0	0.001	-0.001	28.471	-0.003	-0.003	0.000	0.000	0.000
210	C	231	VAL	0	0.006	-0.024	25.731	-0.003	-0.003	0.000	0.000	0.000
211	C	232	ARG	1	0.783	0.888	26.312	-0.113	-0.113	0.000	0.000	0.000
212	C	233	SER	0	0.046	0.028	22.135	0.002	0.002	0.000	0.000	0.000
213	C	234	GLY	0	0.025	0.009	24.605	-0.006	-0.006	0.000	0.000	0.000
214	C	235	ASN	0	-0.002	-0.002	22.550	0.021	0.021	0.000	0.000	0.000
215	C	236	TYR	0	0.026	0.000	23.000	-0.005	-0.005	0.000	0.000	0.000
216	C	237	GLU	-1	-0.782	-0.885	23.272	0.193	0.193	0.000	0.000	0.000
217	C	238	GLU	-1	-0.816	-0.869	25.510	0.126	0.126	0.000	0.000	0.000
218	C	239	TYR	0	-0.029	-0.002	15.409	-0.002	-0.002	0.000	0.000	0.000
219	C	240	ALA	0	0.033	0.022	21.461	0.005	0.005	0.000	0.000	0.000
220	C	241	MET	0	-0.019	-0.003	20.837	-0.014	-0.014	0.000	0.000	0.000
221	C	242	ASP	-1	-0.753	-0.847	24.647	0.127	0.127	0.000	0.000	0.000
222	C	243	TYR	0	-0.069	-0.054	28.371	-0.003	-0.003	0.000	0.000	0.000
223	C	244	TRP	0	-0.003	-0.008	25.631	0.002	0.002	0.000	0.000	0.000
224	C	245	GLY	0	0.058	0.035	31.073	-0.004	-0.004	0.000	0.000	0.000
225	C	246	GLN	0	-0.035	-0.030	33.602	0.005	0.005	0.000	0.000	0.000
226	C	247	GLY	0	0.002	-0.010	33.402	0.000	0.000	0.000	0.000	0.000
227	C	248	THR	0	-0.034	-0.017	33.614	-0.002	-0.002	0.000	0.000	0.000
228	C	249	SER	0	-0.035	-0.015	33.666	0.003	0.003	0.000	0.000	0.000
229	C	250	VAL	0	0.063	0.034	32.823	-0.002	-0.002	0.000	0.000	0.000
230	C	251	THR	0	-0.041	-0.029	34.727	0.000	0.000	0.000	0.000	0.000
231	C	252	VAL	0	0.014	0.021	33.530	-0.001	-0.001	0.000	0.000	0.000
232	C	253	SER	0	-0.042	-0.030	36.735	-0.005	-0.005	0.000	0.000	0.000

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