FMO DATABASE

FMODB ID: QVQKY

Calculation Name: 3W1E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3W1E

Chain ID: A

ChEMBL ID:

UniProt ID: D9N551

Base Structure: X-ray

Registration Date: 2023-09-24

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	355
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5303780.43944
FMO2-HF: Nuclear repulsion	5162735.14874
FMO2-HF: Total energy	-141045.2907
FMO2-MP2: Total energy	-141455.685302

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(A:1:SER)

Summations of interaction energy for fragment #1(A:1:SER)

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.
-42.359	-46.115	32.919	-14.833	-14.327	-0.069

Interaction energy analysis for fragmet #1(A:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.005

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	A	3	TYR	0	0.033	0.006	1.911	-11.082	-10.015	7.754	-4.162	-4.658	0.039
4	A	4	GLU	-1	-0.793	-0.865	6.367	-1.039	-1.039	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.014	0.022	10.099	0.243	0.243	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.014	-0.013	12.905	-0.080	-0.080	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.073	0.044	16.700	0.030	0.030	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.065	-0.040	19.164	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.044	0.037	22.914	0.017	0.017	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.023	-0.026	25.655	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.015	-0.004	29.505	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.018	0.003	31.405	0.011	0.011	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.021	-0.028	33.027	0.010	0.010	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.032	0.019	31.072	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.790	-0.869	29.287	-0.193	-0.193	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.805	-0.904	25.742	-0.329	-0.329	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.042	-0.029	25.688	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.004	0.006	25.958	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.818	0.877	20.227	0.451	0.451	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.024	0.021	21.258	-0.032	-0.032	0.000	0.000	0.000	0.000
21	A	21	HIS	0	0.018	-0.005	20.585	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.061	-0.021	20.667	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.003	-0.013	16.750	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.897	-0.953	16.116	-0.407	-0.407	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.810	-0.906	16.253	-0.170	-0.170	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.027	-0.015	14.777	0.039	0.039	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.012	-0.010	11.015	-0.028	-0.028	0.000	0.000	0.000	0.000
28	A	28	PHE	0	0.013	0.007	11.436	0.024	0.024	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.811	0.902	12.498	0.283	0.283	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.036	0.017	7.756	0.216	0.216	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.015	0.007	7.528	0.450	0.450	0.000	0.000	0.000	0.000
32	A	32	ASN	0	0.020	0.005	8.997	0.309	0.309	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.071	-0.028	8.364	0.242	0.242	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.006	-0.015	4.528	-0.113	0.038	-0.001	-0.018	-0.132	0.000
35	A	35	GLY	0	-0.004	0.001	5.967	0.305	0.305	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.046	-0.015	7.154	-0.195	-0.195	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.837	-0.920	8.973	-0.055	-0.055	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.005	-0.002	12.650	-0.143	-0.143	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.029	-0.009	14.335	-0.040	-0.040	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.075	-0.060	12.906	-0.095	-0.095	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.034	0.030	12.974	-0.089	-0.089	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.030	0.021	15.196	-0.042	-0.042	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.065	-0.047	16.986	0.035	0.035	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.014	-0.002	11.931	-0.019	-0.019	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.022	0.012	16.441	-0.042	-0.042	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.049	0.016	19.036	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.072	-0.028	16.514	0.010	0.010	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.035	-0.026	15.359	-0.053	-0.053	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.939	-0.962	19.466	-0.298	-0.298	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.851	-0.880	22.382	-0.408	-0.408	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.028	-0.007	21.333	-0.069	-0.069	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.823	0.884	18.484	0.585	0.585	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.015	-0.007	17.973	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.860	-0.920	13.132	-1.243	-1.243	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.027	-0.024	13.250	0.129	0.129	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.038	-0.033	11.273	-0.245	-0.245	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.002	0.008	10.548	0.248	0.248	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.016	-0.022	11.232	-0.126	-0.126	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.043	-0.027	13.366	0.067	0.067	0.000	0.000	0.000	0.000
60	A	60	HIS	0	0.050	0.026	10.985	-0.104	-0.104	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.701	-0.809	7.424	-0.550	-0.550	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.004	0.002	6.070	-1.320	-1.320	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.817	0.927	5.663	2.838	2.838	0.000	0.000	0.000	0.000
64	A	64	TYR	0	0.001	-0.016	6.023	0.852	0.852	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.024	0.018	8.135	-0.424	-0.424	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.012	-0.002	10.749	0.200	0.200	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.016	0.006	12.500	0.018	0.018	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.801	-0.856	15.704	-0.506	-0.506	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.101	-0.078	17.277	0.112	0.112	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.731	-0.824	19.725	-0.474	-0.474	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.867	0.929	22.268	0.345	0.345	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.883	0.941	25.811	0.180	0.180	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.895	0.943	26.450	0.191	0.191	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.942	0.959	29.585	0.090	0.090	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.046	0.030	32.570	0.008	0.008	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.958	0.988	27.575	0.110	0.110	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.009	0.010	23.920	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.909	-0.958	23.069	-0.166	-0.166	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.005	-0.016	17.971	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.839	0.909	14.717	0.492	0.492	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.007	0.002	12.376	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.795	0.879	8.869	1.058	1.058	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.014	-0.004	7.173	0.208	0.208	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.791	-0.866	1.866	-19.083	-22.140	9.414	-3.564	-2.793	-0.042
85	A	85	ILE	0	-0.013	-0.015	2.613	1.696	3.374	0.194	-0.699	-1.172	0.001
86	A	86	TYR	0	-0.094	-0.074	1.871	-16.401	-20.448	15.555	-6.307	-5.201	-0.067
87	A	87	PRO	0	0.004	0.014	3.609	0.306	0.660	0.004	-0.077	-0.281	0.000
88	A	88	SER	0	-0.029	-0.049	6.434	0.250	0.250	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.024	-0.016	9.894	0.213	0.213	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.039	-0.027	11.896	0.042	0.042	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.016	0.024	10.702	-0.070	-0.070	0.000	0.000	0.000	0.000
92	A	92	CYS	0	-0.073	-0.055	11.784	0.066	0.066	0.000	0.000	0.000	0.000
93	A	93	HIS	0	-0.001	0.014	8.674	-0.293	-0.293	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.000	-0.015	13.578	-0.072	-0.072	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.954	-0.981	17.033	0.255	0.255	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.003	0.000	14.913	0.098	0.098	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.032	-0.036	18.611	-0.033	-0.033	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.814	0.921	20.262	-0.197	-0.197	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.836	0.915	16.586	-0.618	-0.618	0.000	0.000	0.000	0.000
100	A	100	THR	0	0.026	0.016	21.400	-0.034	-0.034	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.045	-0.021	22.131	0.036	0.036	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.036	0.022	25.116	-0.027	-0.027	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.017	-0.012	27.486	0.014	0.014	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.060	0.021	29.880	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.057	-0.035	31.700	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.044	-0.007	33.066	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.704	-0.816	34.273	0.179	0.179	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.013	-0.019	37.310	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.047	0.028	38.602	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.041	-0.028	40.251	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.045	0.023	43.689	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	112	GLN	0	0.015	0.007	46.051	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.005	-0.012	43.093	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.001	0.003	46.179	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.001	0.012	48.142	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	MET	0	-0.001	0.017	51.768	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.052	0.022	51.088	0.004	0.004	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.044	-0.031	51.587	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.006	0.032	45.882	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	TYR	0	0.000	-0.026	45.901	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	GLN	0	0.033	0.031	44.169	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.016	0.007	41.920	0.005	0.005	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.032	0.019	38.906	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.713	-0.832	38.116	0.144	0.144	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.787	-0.884	39.190	0.125	0.125	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.015	-0.014	34.938	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.020	-0.006	34.332	0.003	0.003	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.802	0.876	34.975	-0.134	-0.134	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.061	-0.022	36.738	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.045	0.022	31.185	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	ASN	0	0.042	0.035	31.892	0.019	0.019	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.928	0.967	32.587	-0.130	-0.130	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.025	-0.008	32.561	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.039	0.032	26.826	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.828	-0.893	29.755	0.209	0.209	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.054	-0.034	31.223	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.106	-0.071	32.317	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.013	-0.008	26.964	0.004	0.004	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.909	0.950	24.717	-0.216	-0.216	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.020	-0.057	21.519	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.042	-0.014	21.136	0.029	0.029	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.021	0.030	25.069	-0.028	-0.028	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.053	-0.052	26.713	0.026	0.026	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.016	0.010	28.077	-0.019	-0.019	0.000	0.000	0.000	0.000
145	A	145	GLY	0	-0.006	0.008	30.536	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.076	-0.043	31.856	0.009	0.009	0.000	0.000	0.000	0.000
147	A	147	THR	0	0.038	0.017	31.462	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.913	-0.936	33.667	0.170	0.170	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.034	-0.037	25.335	0.004	0.004	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.052	-0.043	31.708	0.004	0.004	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.036	-0.015	28.390	0.019	0.019	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.050	-0.029	30.499	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.090	-0.052	32.182	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.059	-0.028	26.013	0.014	0.014	0.000	0.000	0.000	0.000
155	A	155	TYR	0	0.029	-0.002	26.284	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.019	0.026	20.824	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.080	0.040	22.919	0.008	0.008	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.938	0.970	24.363	-0.218	-0.218	0.000	0.000	0.000	0.000
159	A	159	THR	0	0.004	0.019	22.457	-0.020	-0.020	0.000	0.000	0.000	0.000
160	A	160	GLN	0	-0.011	-0.013	18.395	-0.031	-0.031	0.000	0.000	0.000	0.000
161	A	161	MET	0	-0.028	-0.007	22.567	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.029	0.019	25.810	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.033	0.033	21.996	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	164	GLN	0	-0.053	-0.033	21.712	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.937	-0.965	24.017	0.225	0.225	0.000	0.000	0.000	0.000
166	A	166	ASN	0	-0.113	-0.067	26.396	-0.030	-0.030	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.081	0.054	23.659	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.065	-0.033	22.970	0.022	0.022	0.000	0.000	0.000	0.000
169	A	169	GLN	0	0.021	0.007	17.889	0.014	0.014	0.000	0.000	0.000	0.000
170	A	170	TYR	0	0.003	0.003	15.179	0.046	0.046	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.007	0.003	21.373	-0.041	-0.041	0.000	0.000	0.000	0.000
172	A	172	ILE	0	0.004	0.011	24.148	0.017	0.017	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.062	0.019	26.694	-0.018	-0.018	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.003	-0.010	29.195	0.009	0.009	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.009	0.010	31.757	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	176	ILE	0	0.007	0.000	34.964	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.016	-0.034	36.264	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.784	-0.849	39.039	0.106	0.106	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.018	0.025	42.025	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.053	-0.045	44.769	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.015	-0.014	47.479	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	THR	0	-0.037	0.003	50.141	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.048	-0.034	52.540	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.832	-0.897	53.230	0.072	0.072	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.039	-0.042	57.839	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	GLN	0	-0.059	-0.022	56.805	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.041	-0.027	61.617	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.053	-0.028	64.057	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.023	-0.029	63.612	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.834	-0.912	60.479	0.060	0.060	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.785	-0.864	60.159	0.058	0.058	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.034	-0.009	54.889	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	ILE	0	0.011	0.003	52.457	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.033	-0.016	49.870	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.761	0.868	46.766	-0.097	-0.097	0.000	0.000	0.000	0.000
196	A	196	GLN	0	0.025	0.015	43.218	0.006	0.006	0.000	0.000	0.000	0.000
197	A	197	PHE	0	0.040	0.015	37.399	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.012	-0.002	37.999	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.010	0.001	33.338	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.858	-0.903	31.307	0.186	0.186	0.000	0.000	0.000	0.000
201	A	201	MET	0	-0.020	-0.003	26.515	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.815	0.884	25.432	-0.299	-0.299	0.000	0.000	0.000	0.000
203	A	203	VAL	0	0.020	0.013	21.618	-0.017	-0.017	0.000	0.000	0.000	0.000
204	A	204	PHE	0	0.001	-0.006	20.647	0.029	0.029	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.765	-0.873	15.404	0.821	0.821	0.000	0.000	0.000	0.000
206	A	206	GLY	0	-0.006	-0.012	18.255	-0.026	-0.026	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.817	0.880	14.769	-0.659	-0.659	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.075	-0.054	13.640	-0.038	-0.038	0.000	0.000	0.000	0.000
209	A	209	GLY	0	-0.014	-0.002	16.731	-0.048	-0.048	0.000	0.000	0.000	0.000
210	A	210	HIS	0	0.004	-0.007	15.886	-0.080	-0.080	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.782	-0.877	19.074	0.370	0.370	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.028	-0.008	16.226	0.036	0.036	0.000	0.000	0.000	0.000
213	A	213	PHE	0	0.011	-0.005	18.214	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.075	-0.045	21.217	-0.037	-0.037	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.827	0.901	25.013	-0.227	-0.227	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.008	0.019	27.977	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.046	-0.053	29.166	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.834	0.876	34.188	-0.130	-0.130	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.841	-0.874	37.872	0.125	0.125	0.000	0.000	0.000	0.000
220	A	220	VAL	0	0.013	-0.006	40.607	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.005	0.009	44.410	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.930	0.965	47.079	-0.073	-0.073	0.000	0.000	0.000	0.000
223	A	223	TRP	0	0.065	0.031	48.350	0.004	0.004	0.000	0.000	0.000	0.000
224	A	224	PRO	0	-0.065	-0.015	50.950	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	PHE	0	0.003	-0.018	50.853	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	ALA	0	0.056	0.035	56.013	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.920	0.940	56.555	-0.063	-0.063	0.000	0.000	0.000	0.000
228	A	228	THR	0	-0.011	-0.002	57.138	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.057	-0.023	56.445	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	GLN	0	0.026	0.021	54.715	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	VAL	0	-0.068	-0.047	50.417	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.819	-0.911	49.884	0.097	0.097	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.033	-0.030	45.189	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.802	0.899	43.744	-0.111	-0.111	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.056	-0.025	47.178	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.044	0.004	47.701	0.002	0.002	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.931	0.963	48.782	-0.071	-0.071	0.000	0.000	0.000	0.000
238	A	238	PHE	0	0.034	0.032	44.393	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	239	TRP	0	0.023	0.007	41.159	0.002	0.002	0.000	0.000	0.000	0.000
240	A	240	ALA	0	-0.022	-0.002	45.886	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	SER	0	-0.058	-0.028	48.394	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	242	THR	0	0.005	-0.031	47.536	0.002	0.002	0.000	0.000	0.000	0.000
243	A	243	TYR	0	-0.034	-0.043	44.447	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	GLY	0	0.039	0.034	44.427	0.006	0.006	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.751	-0.864	42.702	0.119	0.119	0.000	0.000	0.000	0.000
246	A	246	MET	0	-0.073	-0.009	41.736	0.007	0.007	0.000	0.000	0.000	0.000
247	A	247	MET	0	0.044	0.021	39.794	0.005	0.005	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.035	-0.015	38.311	0.010	0.010	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.785	0.861	37.402	-0.112	-0.112	0.000	0.000	0.000	0.000
250	A	250	VAL	0	0.027	0.025	34.738	0.008	0.008	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.014	-0.016	33.793	0.016	0.016	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.797	0.859	32.649	-0.117	-0.117	0.000	0.000	0.000	0.000
253	A	253	ASN	0	-0.014	-0.011	31.621	0.007	0.007	0.000	0.000	0.000	0.000
254	A	254	ILE	0	0.035	0.023	29.110	0.013	0.013	0.000	0.000	0.000	0.000
255	A	255	MET	0	-0.045	0.004	27.888	0.027	0.027	0.000	0.000	0.000	0.000
256	A	256	LEU	0	0.031	-0.005	26.868	0.018	0.018	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.755	-0.842	25.755	0.254	0.254	0.000	0.000	0.000	0.000
258	A	258	LEU	0	0.007	0.005	23.359	0.030	0.030	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.746	-0.855	22.056	0.341	0.341	0.000	0.000	0.000	0.000
260	A	260	SER	0	-0.057	-0.018	21.480	0.016	0.016	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.858	-0.895	17.218	0.620	0.620	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.024	-0.024	17.593	0.087	0.087	0.000	0.000	0.000	0.000
263	A	263	SER	0	-0.038	-0.025	17.806	0.044	0.044	0.000	0.000	0.000	0.000
264	A	265	LYS	1	0.837	0.931	12.902	-0.702	-0.702	0.000	0.000	0.000	0.000
265	A	266	ILE	0	0.030	0.025	10.099	-0.137	-0.137	0.000	0.000	0.000	0.000
266	A	267	THR	0	-0.051	-0.043	12.980	-0.018	-0.018	0.000	0.000	0.000	0.000
267	A	268	LEU	0	-0.053	-0.023	10.856	0.003	0.003	0.000	0.000	0.000	0.000
268	A	269	PRO	0	0.021	0.008	14.937	-0.021	-0.021	0.000	0.000	0.000	0.000
269	A	270	GLU	-1	-0.797	-0.880	16.379	0.583	0.583	0.000	0.000	0.000	0.000
270	A	271	VAL	0	-0.045	-0.014	18.109	-0.038	-0.038	0.000	0.000	0.000	0.000
271	A	272	VAL	0	0.045	0.019	20.857	0.007	0.007	0.000	0.000	0.000	0.000
272	A	273	ALA	0	-0.030	-0.016	23.632	-0.018	-0.018	0.000	0.000	0.000	0.000
273	A	274	VAL	0	0.021	0.002	24.141	0.005	0.005	0.000	0.000	0.000	0.000
274	A	275	PHE	0	-0.013	-0.007	27.065	-0.010	-0.010	0.000	0.000	0.000	0.000
275	A	276	GLY	0	-0.019	-0.012	30.703	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	277	ASN	0	-0.015	-0.025	29.046	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	278	THR	0	-0.022	-0.003	28.635	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	279	VAL	0	0.013	0.018	22.522	0.000	0.000	0.000	0.000	0.000	0.000
279	A	280	THR	0	0.037	0.017	25.465	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	281	MET	0	-0.024	0.001	21.810	0.028	0.028	0.000	0.000	0.000	0.000
281	A	282	ASP	-1	-0.817	-0.908	23.258	0.259	0.259	0.000	0.000	0.000	0.000
282	A	283	LEU	0	-0.038	-0.039	20.372	0.025	0.025	0.000	0.000	0.000	0.000
283	A	284	GLY	0	0.041	0.017	24.439	-0.015	-0.015	0.000	0.000	0.000	0.000
284	A	285	ARG	1	0.770	0.823	27.363	-0.145	-0.145	0.000	0.000	0.000	0.000
285	A	286	MET	0	-0.059	-0.017	29.436	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	287	HIS	0	0.038	0.028	23.441	-0.016	-0.016	0.000	0.000	0.000	0.000
287	A	288	GLY	0	0.009	0.017	24.420	0.019	0.019	0.000	0.000	0.000	0.000
288	A	289	VAL	0	-0.033	-0.007	23.980	-0.007	-0.007	0.000	0.000	0.000	0.000
289	A	290	LYS	1	0.906	0.935	25.511	-0.203	-0.203	0.000	0.000	0.000	0.000
290	A	291	GLU	-1	-0.843	-0.920	27.865	0.109	0.109	0.000	0.000	0.000	0.000
291	A	292	GLY	0	-0.019	-0.019	28.751	-0.013	-0.013	0.000	0.000	0.000	0.000
292	A	293	ASP	-1	-0.842	-0.896	23.706	0.190	0.190	0.000	0.000	0.000	0.000
293	A	294	LYS	1	0.821	0.902	22.651	-0.068	-0.068	0.000	0.000	0.000	0.000
294	A	295	LEU	0	0.004	-0.002	18.680	0.022	0.022	0.000	0.000	0.000	0.000
295	A	296	GLN	0	-0.043	-0.019	14.999	-0.082	-0.082	0.000	0.000	0.000	0.000
296	A	297	LEU	0	-0.026	-0.001	16.260	0.071	0.071	0.000	0.000	0.000	0.000
297	A	298	TRP	0	-0.014	-0.027	9.807	-0.033	-0.033	0.000	0.000	0.000	0.000
298	A	299	HIS	0	-0.002	-0.002	12.479	0.016	0.016	0.000	0.000	0.000	0.000
299	A	300	THR	0	-0.012	-0.005	8.714	0.037	0.037	0.000	0.000	0.000	0.000
300	A	301	ALA	0	0.000	0.005	9.929	-0.059	-0.059	0.000	0.000	0.000	0.000
301	A	302	SER	0	0.007	-0.015	9.954	-0.028	-0.028	0.000	0.000	0.000	0.000
302	A	303	PHE	0	-0.043	-0.025	7.119	0.052	0.052	0.000	0.000	0.000	0.000
303	A	304	ILE	0	-0.005	0.011	11.449	0.048	0.048	0.000	0.000	0.000	0.000
304	A	305	ASP	-1	-0.739	-0.849	9.184	-0.847	-0.847	0.000	0.000	0.000	0.000
305	A	306	GLN	0	0.008	-0.027	10.310	0.093	0.093	0.000	0.000	0.000	0.000
306	A	307	ASN	0	-0.093	-0.037	10.964	-0.022	-0.022	0.000	0.000	0.000	0.000
307	A	308	GLY	0	-0.007	0.008	13.789	0.099	0.099	0.000	0.000	0.000	0.000
308	A	309	LEU	0	-0.036	-0.027	12.015	0.098	0.098	0.000	0.000	0.000	0.000
309	A	310	PRO	0	-0.011	-0.005	11.777	-0.112	-0.112	0.000	0.000	0.000	0.000
310	A	311	ARG	1	0.839	0.906	6.558	0.539	0.539	0.000	0.000	0.000	0.000
311	A	312	ASN	0	0.021	0.000	7.460	-0.211	-0.211	0.000	0.000	0.000	0.000
312	A	313	LYS	1	0.798	0.894	5.824	0.153	0.153	0.000	0.000	0.000	0.000
313	A	314	VAL	0	0.012	0.014	4.531	0.114	0.212	-0.001	-0.006	-0.090	0.000
314	A	315	SER	0	-0.057	-0.046	7.068	-0.228	-0.228	0.000	0.000	0.000	0.000
315	A	316	GLN	0	0.029	0.012	10.577	0.086	0.086	0.000	0.000	0.000	0.000
316	A	317	SER	0	0.006	0.012	13.015	-0.083	-0.083	0.000	0.000	0.000	0.000
317	A	318	GLU	-1	-0.948	-0.989	16.466	-0.079	-0.079	0.000	0.000	0.000	0.000
318	A	319	ILE	0	-0.037	-0.017	19.592	0.007	0.007	0.000	0.000	0.000	0.000
319	A	320	THR	0	-0.027	-0.037	19.142	0.016	0.016	0.000	0.000	0.000	0.000
320	A	321	LEU	0	0.014	0.009	20.907	-0.008	-0.008	0.000	0.000	0.000	0.000
321	A	322	THR	0	-0.022	-0.015	23.492	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	323	VAL	0	-0.009	-0.001	24.754	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	324	SER	0	-0.047	-0.027	27.150	-0.009	-0.009	0.000	0.000	0.000	0.000
324	A	325	ARG	1	0.861	0.927	30.290	-0.102	-0.102	0.000	0.000	0.000	0.000
325	A	326	ILE	0	0.000	0.015	29.077	0.014	0.014	0.000	0.000	0.000	0.000
326	A	327	TYR	0	-0.030	-0.026	30.892	-0.016	-0.016	0.000	0.000	0.000	0.000
327	A	328	GLU	-1	-0.820	-0.881	31.071	0.157	0.157	0.000	0.000	0.000	0.000
328	A	329	HIS	0	0.007	-0.021	28.743	0.017	0.017	0.000	0.000	0.000	0.000
329	A	330	GLU	-1	-0.918	-0.936	26.981	0.194	0.194	0.000	0.000	0.000	0.000
330	A	331	ALA	0	0.011	-0.007	26.148	-0.016	-0.016	0.000	0.000	0.000	0.000
331	A	332	GLU	-1	-0.846	-0.903	26.850	0.131	0.131	0.000	0.000	0.000	0.000
332	A	333	LEU	0	0.027	-0.008	22.629	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	334	THR	0	-0.023	0.003	26.784	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	335	ILE	0	0.020	0.005	24.249	0.004	0.004	0.000	0.000	0.000	0.000
335	A	336	ASP	-1	-0.769	-0.846	24.895	0.060	0.060	0.000	0.000	0.000	0.000
336	A	337	GLN	0	0.009	0.010	23.266	0.001	0.001	0.000	0.000	0.000	0.000
337	A	338	PRO	0	0.048	0.017	26.678	0.001	0.001	0.000	0.000	0.000	0.000
338	A	339	ASN	0	-0.075	-0.046	29.182	0.008	0.008	0.000	0.000	0.000	0.000
339	A	340	LEU	0	0.007	0.016	22.816	-0.006	-0.006	0.000	0.000	0.000	0.000
340	A	341	ALA	0	0.044	0.037	24.532	0.012	0.012	0.000	0.000	0.000	0.000
341	A	342	SER	0	-0.039	-0.021	25.433	0.012	0.012	0.000	0.000	0.000	0.000
342	A	343	SER	0	-0.091	-0.055	21.492	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	344	VAL	0	0.000	0.013	20.835	0.012	0.012	0.000	0.000	0.000	0.000
344	A	345	GLN	0	-0.079	-0.051	19.441	-0.013	-0.013	0.000	0.000	0.000	0.000
345	A	346	ILE	0	-0.010	-0.007	20.149	0.023	0.023	0.000	0.000	0.000	0.000
346	A	347	GLY	0	0.003	0.010	17.982	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	348	ASP	-1	-0.803	-0.885	15.637	0.299	0.299	0.000	0.000	0.000	0.000
348	A	349	VAL	0	-0.001	-0.009	11.315	0.022	0.022	0.000	0.000	0.000	0.000
349	A	350	MET	0	-0.025	-0.007	14.756	-0.067	-0.067	0.000	0.000	0.000	0.000
350	A	351	ASN	0	0.039	0.026	12.085	-0.041	-0.041	0.000	0.000	0.000	0.000
351	A	352	LYS	1	0.880	0.958	15.677	-0.315	-0.315	0.000	0.000	0.000	0.000
352	A	353	ILE	0	-0.032	-0.011	16.989	0.008	0.008	0.000	0.000	0.000	0.000
353	A	354	LEU	0	-0.012	0.008	16.458	-0.022	-0.022	0.000	0.000	0.000	0.000
354	A	355	HIS	0	-0.054	-0.028	19.610	-0.025	-0.025	0.000	0.000	0.000	0.000
355	A	356	HIS	0	0.042	0.015	19.737	-0.053	-0.053	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:SER)