FMO DATABASE

FMODB ID: 724RK

Calculation Name: 3WSQ-L-Xray372

Preferred Name: Receptor protein-tyrosine kinase erbB-2

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3WSQ

Chain ID: L

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	213
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2062661.270737
FMO2-HF: Nuclear repulsion	1983031.900002
FMO2-HF: Total energy	-79629.370735
FMO2-MP2: Total energy	-79861.335085

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(L:1:GLN)

Summations of interaction energy for fragment #1(L:1: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.
-68.355	-63.704	25.087	-13.455	-16.278	-0.002

Interaction energy analysis for fragmet #1(L:1:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.010

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	L	3	VAL	0	0.020	0.007	3.888	2.535	4.209	-0.014	-0.877	-0.782	0.002
4	L	4	LEU	0	0.002	0.008	6.925	-0.478	-0.478	0.000	0.000	0.000	0.000
5	L	5	THR	0	0.012	-0.011	10.533	0.146	0.146	0.000	0.000	0.000	0.000
6	L	6	GLN	0	-0.060	0.004	13.712	-0.042	-0.042	0.000	0.000	0.000	0.000
7	L	7	PRO	0	0.033	0.021	16.674	0.035	0.035	0.000	0.000	0.000	0.000
8	L	8	PRO	0	0.038	0.003	18.734	-0.020	-0.020	0.000	0.000	0.000	0.000
9	L	9	SER	0	-0.042	-0.022	19.620	-0.048	-0.048	0.000	0.000	0.000	0.000
10	L	10	ALA	0	-0.007	-0.005	22.882	0.040	0.040	0.000	0.000	0.000	0.000
11	L	11	SER	0	-0.004	-0.019	24.771	-0.031	-0.031	0.000	0.000	0.000	0.000
12	L	12	GLY	0	-0.007	0.009	28.295	0.021	0.021	0.000	0.000	0.000	0.000
13	L	13	THR	0	-0.017	-0.009	30.123	-0.012	-0.012	0.000	0.000	0.000	0.000
14	L	14	PRO	0	0.054	0.010	32.517	0.002	0.002	0.000	0.000	0.000	0.000
15	L	15	GLY	0	-0.037	-0.015	33.663	0.008	0.008	0.000	0.000	0.000	0.000
16	L	16	GLN	0	0.002	0.024	29.913	-0.001	-0.001	0.000	0.000	0.000	0.000
17	L	17	THR	0	0.020	0.015	27.775	-0.009	-0.009	0.000	0.000	0.000	0.000
18	L	18	VAL	0	-0.025	-0.012	23.900	0.012	0.012	0.000	0.000	0.000	0.000
19	L	19	THR	0	-0.040	-0.033	19.795	0.016	0.016	0.000	0.000	0.000	0.000
20	L	20	LEU	0	-0.002	0.022	18.279	-0.007	-0.007	0.000	0.000	0.000	0.000
21	L	21	SER	0	-0.040	-0.033	15.243	0.056	0.056	0.000	0.000	0.000	0.000
22	L	22	CYS	0	0.023	0.008	10.050	-0.008	-0.008	0.000	0.000	0.000	0.000
23	L	23	SER	0	-0.013	-0.004	9.305	0.068	0.068	0.000	0.000	0.000	0.000
24	L	24	GLY	0	0.033	0.006	5.433	-0.073	-0.073	0.000	0.000	0.000	0.000
25	L	25	SER	0	-0.021	-0.025	2.807	-2.454	-0.952	0.249	-0.805	-0.946	-0.008
26	L	26	ARG	1	0.872	0.926	1.859	-39.297	-41.639	13.827	-5.067	-6.417	0.061
27	L	27	THR	0	0.004	-0.002	4.441	0.256	0.312	-0.001	-0.003	-0.051	0.000
28	L	28	ASN	0	0.016	0.022	3.323	-3.055	-2.273	0.028	-0.396	-0.414	0.004
29	L	29	ALA	0	0.079	0.040	4.958	-0.193	-0.196	-0.001	-0.003	0.008	0.000
30	L	30	GLY	0	0.026	0.010	7.904	0.116	0.116	0.000	0.000	0.000	0.000
31	L	31	ARG	1	0.668	0.800	7.841	-1.342	-1.342	0.000	0.000	0.000	0.000
32	L	32	ASP	-1	-0.847	-0.907	10.845	0.041	0.041	0.000	0.000	0.000	0.000
33	L	33	PRO	0	-0.015	0.001	6.945	-0.138	-0.138	0.000	0.000	0.000	0.000
34	L	34	VAL	0	-0.036	-0.020	8.281	-0.236	-0.236	0.000	0.000	0.000	0.000
35	L	35	SER	0	-0.003	0.000	10.099	-0.083	-0.083	0.000	0.000	0.000	0.000
36	L	36	TRP	0	-0.017	-0.012	12.194	-0.059	-0.059	0.000	0.000	0.000	0.000
37	L	37	TYR	0	-0.016	-0.008	12.613	-0.053	-0.053	0.000	0.000	0.000	0.000
38	L	38	GLN	0	0.037	0.019	17.355	0.080	0.080	0.000	0.000	0.000	0.000
39	L	39	GLN	0	-0.056	-0.052	20.264	-0.113	-0.113	0.000	0.000	0.000	0.000
40	L	40	LEU	0	0.021	0.020	22.115	0.034	0.034	0.000	0.000	0.000	0.000
41	L	41	PRO	0	0.087	0.039	25.762	-0.041	-0.041	0.000	0.000	0.000	0.000
42	L	42	GLY	0	0.006	0.008	27.842	0.000	0.000	0.000	0.000	0.000	0.000
43	L	43	THR	0	-0.058	-0.021	26.763	-0.003	-0.003	0.000	0.000	0.000	0.000
44	L	44	ALA	0	-0.002	0.000	23.644	-0.028	-0.028	0.000	0.000	0.000	0.000
45	L	45	PRO	0	0.006	0.019	19.217	0.041	0.041	0.000	0.000	0.000	0.000
46	L	46	LYS	1	0.913	0.949	20.809	0.356	0.356	0.000	0.000	0.000	0.000
47	L	47	LEU	0	-0.009	0.002	15.872	0.006	0.006	0.000	0.000	0.000	0.000
48	L	48	LEU	0	-0.039	-0.015	18.192	0.042	0.042	0.000	0.000	0.000	0.000
49	L	49	THR	0	-0.044	-0.045	16.978	0.032	0.032	0.000	0.000	0.000	0.000
50	L	50	SER	0	0.024	0.003	14.635	-0.103	-0.103	0.000	0.000	0.000	0.000
51	L	51	THR	0	-0.014	-0.013	13.900	0.044	0.044	0.000	0.000	0.000	0.000
52	L	52	ALA	0	0.033	0.013	13.172	0.086	0.086	0.000	0.000	0.000	0.000
53	L	53	PRO	0	-0.008	0.006	14.991	-0.043	-0.043	0.000	0.000	0.000	0.000
54	L	54	GLN	0	-0.012	0.011	18.118	-0.014	-0.014	0.000	0.000	0.000	0.000
55	L	55	GLY	0	0.055	0.032	19.279	-0.048	-0.048	0.000	0.000	0.000	0.000
56	L	56	PRO	0	-0.004	0.008	20.529	0.001	0.001	0.000	0.000	0.000	0.000
57	L	57	SER	0	0.012	-0.017	22.836	0.035	0.035	0.000	0.000	0.000	0.000
58	L	58	GLY	0	-0.037	-0.024	26.503	-0.019	-0.019	0.000	0.000	0.000	0.000
59	L	59	VAL	0	-0.059	-0.008	22.446	-0.005	-0.005	0.000	0.000	0.000	0.000
60	L	60	PRO	0	-0.014	-0.013	25.683	0.014	0.014	0.000	0.000	0.000	0.000
61	L	61	ASP	-1	-0.834	-0.921	26.597	-0.100	-0.100	0.000	0.000	0.000	0.000
62	L	62	ARG	1	0.756	0.869	27.271	0.141	0.141	0.000	0.000	0.000	0.000
63	L	63	PHE	0	-0.005	-0.001	22.483	0.015	0.015	0.000	0.000	0.000	0.000
64	L	64	SER	0	0.048	0.022	21.319	-0.017	-0.017	0.000	0.000	0.000	0.000
65	L	65	GLY	0	0.010	0.020	17.381	0.014	0.014	0.000	0.000	0.000	0.000
66	L	66	SER	0	-0.022	-0.015	16.298	0.025	0.025	0.000	0.000	0.000	0.000
67	L	67	LYN	0	0.062	0.015	7.654	0.006	0.006	0.000	0.000	0.000	0.000
68	L	68	SER	0	0.010	0.024	13.353	-0.062	-0.062	0.000	0.000	0.000	0.000
69	L	69	GLY	0	0.038	0.038	12.482	0.098	0.098	0.000	0.000	0.000	0.000
70	L	70	THR	0	-0.026	-0.009	7.032	-0.192	-0.192	0.000	0.000	0.000	0.000
71	L	71	SER	0	-0.053	-0.022	8.399	0.270	0.270	0.000	0.000	0.000	0.000
72	L	72	SER	0	-0.004	-0.016	10.885	-0.123	-0.123	0.000	0.000	0.000	0.000
73	L	73	SER	0	0.007	-0.017	12.625	0.011	0.011	0.000	0.000	0.000	0.000
74	L	74	LEU	0	-0.028	0.019	16.144	-0.024	-0.024	0.000	0.000	0.000	0.000
75	L	75	ALA	0	0.015	-0.007	18.365	0.027	0.027	0.000	0.000	0.000	0.000
76	L	76	ILE	0	0.004	0.000	22.002	-0.032	-0.032	0.000	0.000	0.000	0.000
77	L	77	SER	0	-0.001	-0.006	25.353	0.015	0.015	0.000	0.000	0.000	0.000
78	L	78	GLY	0	0.071	0.016	28.496	0.013	0.013	0.000	0.000	0.000	0.000
79	L	79	LEU	0	-0.061	0.006	27.392	-0.015	-0.015	0.000	0.000	0.000	0.000
80	L	80	GLN	0	-0.042	-0.043	30.259	0.002	0.002	0.000	0.000	0.000	0.000
81	L	81	SER	0	0.019	-0.005	31.731	-0.003	-0.003	0.000	0.000	0.000	0.000
82	L	82	GLY	0	0.012	-0.001	31.520	-0.004	-0.004	0.000	0.000	0.000	0.000
83	L	83	ASP	-1	-0.787	-0.846	27.208	-0.135	-0.135	0.000	0.000	0.000	0.000
84	L	84	GLU	-1	-0.852	-0.904	26.915	-0.120	-0.120	0.000	0.000	0.000	0.000
85	L	85	ALA	0	-0.001	-0.007	23.306	-0.026	-0.026	0.000	0.000	0.000	0.000
86	L	86	ASP	-1	-0.869	-0.936	20.289	-0.250	-0.250	0.000	0.000	0.000	0.000
87	L	87	TYR	0	-0.055	-0.041	18.580	-0.048	-0.048	0.000	0.000	0.000	0.000
88	L	88	TYR	0	-0.009	-0.001	13.997	-0.005	-0.005	0.000	0.000	0.000	0.000
89	L	90	THR	0	0.061	0.011	8.190	-0.174	-0.174	0.000	0.000	0.000	0.000
90	L	91	VAL	0	-0.040	-0.013	3.371	0.051	0.747	0.064	-0.254	-0.506	0.001
91	L	92	TRP	0	-0.012	0.004	4.352	-2.301	-2.185	-0.001	-0.018	-0.097	0.000
92	L	93	ASP	-1	-0.844	-0.928	3.200	0.428	0.906	0.027	-0.148	-0.357	-0.001
93	L	94	SER	0	-0.053	-0.030	3.145	-1.701	-0.580	0.075	-0.420	-0.775	-0.003
94	L	95	VAL	0	-0.002	0.019	4.531	-1.246	-1.064	-0.001	-0.023	-0.158	0.000
95	L	96	PRO	0	0.000	-0.008	2.758	-0.556	0.980	0.321	-0.554	-1.303	0.001
96	L	97	GLY	0	0.042	0.014	1.820	-21.477	-22.884	10.510	-4.863	-4.240	-0.059
97	L	98	ALA	0	-0.031	-0.002	3.828	2.361	2.621	0.004	-0.024	-0.240	0.000
98	L	99	SER	0	0.029	0.013	5.972	0.751	0.751	0.000	0.000	0.000	0.000
99	L	100	VAL	0	0.001	-0.010	8.854	0.016	0.016	0.000	0.000	0.000	0.000
100	L	101	PHE	0	-0.014	-0.022	11.305	-0.064	-0.064	0.000	0.000	0.000	0.000
101	L	102	GLY	0	0.053	0.047	14.568	0.022	0.022	0.000	0.000	0.000	0.000
102	L	103	SER	0	-0.018	-0.017	16.593	0.096	0.096	0.000	0.000	0.000	0.000
103	L	104	GLY	0	0.022	0.033	18.882	-0.013	-0.013	0.000	0.000	0.000	0.000
104	L	105	THR	0	-0.034	-0.014	22.371	0.041	0.041	0.000	0.000	0.000	0.000
105	L	106	PHE	0	0.009	-0.002	25.418	-0.020	-0.020	0.000	0.000	0.000	0.000
106	L	107	LEU	0	0.038	0.031	29.174	0.022	0.022	0.000	0.000	0.000	0.000
107	L	108	THR	0	0.000	-0.008	32.256	0.001	0.001	0.000	0.000	0.000	0.000
108	L	109	VAL	0	-0.009	0.006	34.395	0.011	0.011	0.000	0.000	0.000	0.000
109	L	110	THR	0	-0.040	-0.025	37.910	0.003	0.003	0.000	0.000	0.000	0.000
110	L	111	VAL	0	-0.031	-0.002	35.170	-0.006	-0.006	0.000	0.000	0.000	0.000
111	L	112	ALA	0	0.011	0.015	37.486	0.002	0.002	0.000	0.000	0.000	0.000
112	L	113	ALA	0	0.023	0.008	38.074	-0.003	-0.003	0.000	0.000	0.000	0.000
113	L	114	PRO	0	0.007	0.005	37.204	-0.005	-0.005	0.000	0.000	0.000	0.000
114	L	115	SER	0	-0.007	-0.004	39.806	0.007	0.007	0.000	0.000	0.000	0.000
115	L	116	VAL	0	-0.015	-0.001	39.935	-0.007	-0.007	0.000	0.000	0.000	0.000
116	L	117	PHE	0	-0.030	-0.015	42.416	0.007	0.007	0.000	0.000	0.000	0.000
117	L	118	ILE	0	-0.018	-0.015	42.123	-0.002	-0.002	0.000	0.000	0.000	0.000
118	L	119	PHE	0	0.002	0.002	43.929	0.002	0.002	0.000	0.000	0.000	0.000
119	L	120	PRO	0	0.011	0.016	44.936	-0.003	-0.003	0.000	0.000	0.000	0.000
120	L	121	PRO	0	0.003	0.005	45.226	-0.004	-0.004	0.000	0.000	0.000	0.000
121	L	122	SER	0	0.050	0.018	46.889	0.004	0.004	0.000	0.000	0.000	0.000
122	L	123	ASP	-1	-0.851	-0.942	50.046	-0.052	-0.052	0.000	0.000	0.000	0.000
123	L	124	GLU	-1	-0.892	-0.919	51.395	-0.067	-0.067	0.000	0.000	0.000	0.000
124	L	125	GLN	0	0.062	0.016	42.832	0.003	0.003	0.000	0.000	0.000	0.000
125	L	126	LEU	0	0.034	0.020	47.660	-0.001	-0.001	0.000	0.000	0.000	0.000
126	L	127	LYS	1	0.763	0.859	49.694	0.067	0.067	0.000	0.000	0.000	0.000
127	L	128	SER	0	0.000	0.019	47.339	-0.001	-0.001	0.000	0.000	0.000	0.000
128	L	129	GLY	0	-0.019	-0.015	47.018	-0.006	-0.006	0.000	0.000	0.000	0.000
129	L	130	THR	0	-0.044	-0.016	41.929	0.001	0.001	0.000	0.000	0.000	0.000
130	L	131	ALA	0	0.000	-0.005	43.088	0.005	0.005	0.000	0.000	0.000	0.000
131	L	132	SER	0	-0.009	0.003	40.154	-0.005	-0.005	0.000	0.000	0.000	0.000
132	L	133	VAL	0	-0.017	0.011	41.184	0.003	0.003	0.000	0.000	0.000	0.000
133	L	134	VAL	0	0.018	0.012	39.880	-0.004	-0.004	0.000	0.000	0.000	0.000
134	L	135	CYS	0	-0.054	-0.026	38.597	0.008	0.008	0.000	0.000	0.000	0.000
135	L	136	LEU	0	-0.017	0.011	38.655	-0.007	-0.007	0.000	0.000	0.000	0.000
136	L	137	LEU	0	0.003	-0.001	35.502	0.011	0.011	0.000	0.000	0.000	0.000
137	L	138	ASN	0	-0.006	-0.029	38.862	-0.011	-0.011	0.000	0.000	0.000	0.000
138	L	139	ASN	0	0.006	-0.003	40.067	0.009	0.009	0.000	0.000	0.000	0.000
139	L	140	PHE	0	-0.010	0.018	32.763	0.007	0.007	0.000	0.000	0.000	0.000
140	L	141	TYR	0	0.032	0.010	32.508	-0.005	-0.005	0.000	0.000	0.000	0.000
141	L	142	PRO	0	-0.021	-0.019	30.033	0.012	0.012	0.000	0.000	0.000	0.000
142	L	143	ARG	1	0.988	0.986	25.596	0.200	0.200	0.000	0.000	0.000	0.000
143	L	144	GLU	-1	-0.910	-0.935	26.038	-0.027	-0.027	0.000	0.000	0.000	0.000
144	L	145	ALA	0	0.023	0.003	28.839	0.011	0.011	0.000	0.000	0.000	0.000
145	L	146	LYS	1	0.907	0.967	29.290	-0.047	-0.047	0.000	0.000	0.000	0.000
146	L	147	VAL	0	0.026	0.010	31.008	0.012	0.012	0.000	0.000	0.000	0.000
147	L	148	GLN	0	-0.072	-0.047	32.092	0.006	0.006	0.000	0.000	0.000	0.000
148	L	149	TRP	0	0.032	0.003	34.253	0.006	0.006	0.000	0.000	0.000	0.000
149	L	150	LYS	1	0.814	0.882	36.477	-0.028	-0.028	0.000	0.000	0.000	0.000
150	L	151	VAL	0	0.025	0.021	39.278	0.001	0.001	0.000	0.000	0.000	0.000
151	L	152	ASP	-1	-0.782	-0.887	41.777	0.000	0.000	0.000	0.000	0.000	0.000
152	L	153	ASN	0	-0.045	-0.036	41.750	0.006	0.006	0.000	0.000	0.000	0.000
153	L	154	ALA	0	-0.004	0.013	39.019	0.008	0.008	0.000	0.000	0.000	0.000
154	L	155	LEU	0	-0.014	-0.003	31.609	-0.009	-0.009	0.000	0.000	0.000	0.000
155	L	156	GLN	0	-0.023	0.003	34.939	-0.008	-0.008	0.000	0.000	0.000	0.000
156	L	157	SER	0	-0.007	-0.026	29.784	0.009	0.009	0.000	0.000	0.000	0.000
157	L	158	GLY	0	0.000	0.024	29.429	0.001	0.001	0.000	0.000	0.000	0.000
158	L	159	ASN	0	-0.011	-0.021	30.301	-0.016	-0.016	0.000	0.000	0.000	0.000
159	L	160	SER	0	0.030	-0.003	32.413	0.011	0.011	0.000	0.000	0.000	0.000
160	L	161	GLN	0	-0.065	-0.010	29.960	-0.006	-0.006	0.000	0.000	0.000	0.000
161	L	162	GLU	-1	-0.907	-0.962	29.801	-0.085	-0.085	0.000	0.000	0.000	0.000
162	L	163	SER	0	-0.007	-0.002	31.072	-0.024	-0.024	0.000	0.000	0.000	0.000
163	L	164	VAL	0	-0.001	-0.008	29.880	0.019	0.019	0.000	0.000	0.000	0.000
164	L	165	THR	0	-0.040	-0.018	32.610	-0.013	-0.013	0.000	0.000	0.000	0.000
165	L	166	GLU	-1	-0.862	-0.939	31.100	-0.238	-0.238	0.000	0.000	0.000	0.000
166	L	167	GLN	0	-0.007	0.011	32.744	0.014	0.014	0.000	0.000	0.000	0.000
167	L	168	ASP	-1	-0.743	-0.842	34.959	-0.106	-0.106	0.000	0.000	0.000	0.000
168	L	169	SER	0	-0.027	-0.023	38.691	0.005	0.005	0.000	0.000	0.000	0.000
169	L	170	LYS	1	0.723	0.835	40.303	0.101	0.101	0.000	0.000	0.000	0.000
170	L	171	ASP	-1	-0.811	-0.884	41.174	-0.074	-0.074	0.000	0.000	0.000	0.000
171	L	172	SER	0	-0.030	-0.004	36.533	0.004	0.004	0.000	0.000	0.000	0.000
172	L	173	THR	0	-0.094	-0.062	36.415	-0.001	-0.001	0.000	0.000	0.000	0.000
173	L	174	TYR	0	-0.004	-0.020	31.075	-0.016	-0.016	0.000	0.000	0.000	0.000
174	L	175	SER	0	-0.006	-0.014	36.197	0.015	0.015	0.000	0.000	0.000	0.000
175	L	176	LEU	0	-0.013	0.000	31.888	-0.013	-0.013	0.000	0.000	0.000	0.000
176	L	177	SER	0	-0.002	-0.002	35.391	0.014	0.014	0.000	0.000	0.000	0.000
177	L	178	SER	0	0.041	0.024	33.937	-0.011	-0.011	0.000	0.000	0.000	0.000
178	L	179	THR	0	-0.005	-0.021	35.300	0.009	0.009	0.000	0.000	0.000	0.000
179	L	180	LEU	0	0.007	0.029	35.901	-0.008	-0.008	0.000	0.000	0.000	0.000
180	L	181	THR	0	0.005	-0.018	36.761	0.003	0.003	0.000	0.000	0.000	0.000
181	L	182	LEU	0	-0.028	-0.009	37.925	0.003	0.003	0.000	0.000	0.000	0.000
182	L	183	SER	0	0.054	0.025	40.681	-0.003	-0.003	0.000	0.000	0.000	0.000
183	L	184	LYS	1	0.938	0.947	43.452	0.060	0.060	0.000	0.000	0.000	0.000
184	L	185	ALA	0	-0.024	-0.018	45.682	0.005	0.005	0.000	0.000	0.000	0.000
185	L	186	ASP	-1	-0.823	-0.893	42.983	-0.026	-0.026	0.000	0.000	0.000	0.000
186	L	187	TYR	0	0.049	0.019	45.022	0.006	0.006	0.000	0.000	0.000	0.000
187	L	188	GLU	-1	-0.814	-0.907	46.108	-0.031	-0.031	0.000	0.000	0.000	0.000
188	L	189	LYS	1	0.780	0.888	44.613	0.032	0.032	0.000	0.000	0.000	0.000
189	L	190	HIS	1	0.804	0.907	43.197	0.022	0.022	0.000	0.000	0.000	0.000
190	L	191	LYS	1	0.838	0.907	47.433	0.003	0.003	0.000	0.000	0.000	0.000
191	L	192	VAL	0	0.024	0.022	45.098	-0.003	-0.003	0.000	0.000	0.000	0.000
192	L	193	TYR	0	0.002	-0.014	42.708	-0.001	-0.001	0.000	0.000	0.000	0.000
193	L	194	ALA	0	0.019	0.017	41.951	-0.004	-0.004	0.000	0.000	0.000	0.000
194	L	196	GLU	-1	-0.824	-0.895	37.178	0.035	0.035	0.000	0.000	0.000	0.000
195	L	197	VAL	0	0.067	0.039	35.794	0.004	0.004	0.000	0.000	0.000	0.000
196	L	198	THR	0	-0.022	-0.009	32.828	0.014	0.014	0.000	0.000	0.000	0.000
197	L	199	HIS	0	0.038	0.018	32.872	0.000	0.000	0.000	0.000	0.000	0.000
198	L	200	GLN	0	0.007	-0.011	28.672	0.005	0.005	0.000	0.000	0.000	0.000
199	L	201	GLY	0	0.048	0.006	33.386	0.000	0.000	0.000	0.000	0.000	0.000
200	L	202	LEU	0	-0.069	-0.024	36.898	-0.003	-0.003	0.000	0.000	0.000	0.000
201	L	203	SER	0	-0.031	-0.017	37.561	0.004	0.004	0.000	0.000	0.000	0.000
202	L	204	SER	0	-0.003	-0.007	38.585	0.011	0.011	0.000	0.000	0.000	0.000
203	L	205	PRO	0	-0.035	-0.015	35.788	-0.007	-0.007	0.000	0.000	0.000	0.000
204	L	206	VAL	0	0.007	0.019	38.105	0.002	0.002	0.000	0.000	0.000	0.000
205	L	207	THR	0	-0.011	-0.011	40.203	-0.007	-0.007	0.000	0.000	0.000	0.000
206	L	208	LYS	1	0.884	0.937	42.210	0.021	0.021	0.000	0.000	0.000	0.000
207	L	209	SER	0	0.045	0.015	43.570	-0.001	-0.001	0.000	0.000	0.000	0.000
208	L	210	PHE	0	-0.017	0.002	45.428	0.000	0.000	0.000	0.000	0.000	0.000
209	L	211	ASN	0	-0.005	-0.020	48.751	0.004	0.004	0.000	0.000	0.000	0.000
210	L	212	ARG	1	0.765	0.859	49.446	0.024	0.024	0.000	0.000	0.000	0.000
211	L	213	GLY	0	0.026	0.017	51.340	0.003	0.003	0.000	0.000	0.000	0.000
212	L	214	GLU	-1	-0.855	-0.895	54.429	-0.009	-0.009	0.000	0.000	0.000	0.000
213	L	215	CYS	0	-0.023	-0.008	52.945	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(L:1:GLN)