FMO DATABASE

FMODB ID: 7267K

Calculation Name: 2BGH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BGH

Chain ID: A

ChEMBL ID:

UniProt ID: Q70PR7

Base Structure: X-ray

Registration Date: 2023-06-22

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	417
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7477703.181204
FMO2-HF: Nuclear repulsion	7313732.195126
FMO2-HF: Total energy	-163970.986078
FMO2-MP2: Total energy	-164446.787384

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:4:GLN)

Summations of interaction energy for fragment #1(A:4: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.
-20.287	-16.132	8.533	-5.779	-6.91	-0.036

Interaction energy analysis for fragmet #1(A:4:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / 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	6	GLU	-1	-0.927	-0.955	2.993	-6.141	-1.649	0.311	-2.339	-2.464	-0.003
4	A	7	LYS	1	0.838	0.891	4.383	0.216	0.279	-0.001	-0.014	-0.047	0.000
5	A	8	VAL	0	-0.017	-0.018	8.074	-0.251	-0.251	0.000	0.000	0.000	0.000
6	A	9	SER	0	-0.045	-0.029	10.561	0.094	0.094	0.000	0.000	0.000	0.000
7	A	10	GLU	-1	-0.854	-0.920	13.698	0.269	0.269	0.000	0.000	0.000	0.000
8	A	11	GLU	-1	-0.844	-0.888	16.095	-0.418	-0.418	0.000	0.000	0.000	0.000
9	A	12	LEU	0	-0.002	0.001	19.771	0.034	0.034	0.000	0.000	0.000	0.000
10	A	13	ILE	0	-0.038	-0.016	21.656	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	14	LEU	0	0.057	0.033	24.905	0.030	0.030	0.000	0.000	0.000	0.000
12	A	15	PRO	0	0.017	0.016	28.611	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	16	SER	0	-0.037	-0.016	31.525	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	17	SER	0	-0.076	-0.041	32.785	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	18	PRO	0	0.006	-0.005	35.286	0.006	0.006	0.000	0.000	0.000	0.000
16	A	19	THR	0	-0.018	-0.034	35.170	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	20	PRO	0	-0.048	-0.019	37.748	0.004	0.004	0.000	0.000	0.000	0.000
18	A	21	GLN	0	0.063	0.025	40.777	0.008	0.008	0.000	0.000	0.000	0.000
19	A	22	SER	0	-0.063	-0.040	42.545	0.004	0.004	0.000	0.000	0.000	0.000
20	A	23	LEU	0	-0.034	-0.020	40.677	0.004	0.004	0.000	0.000	0.000	0.000
21	A	24	LYS	1	0.936	0.983	42.289	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	25	CYS	0	-0.013	0.025	34.271	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	26	TYR	0	-0.015	-0.043	35.529	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	27	LYS	1	0.925	0.967	37.779	-0.050	-0.050	0.000	0.000	0.000	0.000
25	A	28	ILE	0	0.015	0.027	34.980	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	29	SER	0	-0.048	-0.045	38.056	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	30	HIS	0	0.025	-0.003	39.255	0.009	0.009	0.000	0.000	0.000	0.000
28	A	31	LEU	0	0.015	0.005	37.653	0.009	0.009	0.000	0.000	0.000	0.000
29	A	32	ASP	-1	-0.708	-0.796	34.892	0.133	0.133	0.000	0.000	0.000	0.000
30	A	33	GLN	0	-0.041	-0.003	34.909	0.013	0.013	0.000	0.000	0.000	0.000
31	A	34	LEU	0	0.010	0.005	36.568	0.012	0.012	0.000	0.000	0.000	0.000
32	A	35	LEU	0	-0.007	0.011	30.645	0.013	0.013	0.000	0.000	0.000	0.000
33	A	36	LEU	0	0.024	0.007	27.655	0.001	0.001	0.000	0.000	0.000	0.000
34	A	37	THR	0	-0.056	-0.067	28.405	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	38	CYS	0	-0.024	0.006	23.922	0.026	0.026	0.000	0.000	0.000	0.000
36	A	39	HIS	0	-0.031	-0.011	21.166	-0.059	-0.059	0.000	0.000	0.000	0.000
37	A	40	ILE	0	-0.025	-0.014	22.297	0.033	0.033	0.000	0.000	0.000	0.000
38	A	41	PRO	0	0.003	0.023	17.179	-0.029	-0.029	0.000	0.000	0.000	0.000
39	A	42	PHE	0	-0.025	-0.015	18.298	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	43	ILE	0	0.008	0.008	12.337	-0.024	-0.024	0.000	0.000	0.000	0.000
41	A	44	LEU	0	0.014	0.024	15.858	0.012	0.012	0.000	0.000	0.000	0.000
42	A	45	PHE	0	-0.001	-0.005	9.700	-0.064	-0.064	0.000	0.000	0.000	0.000
43	A	46	TYR	0	-0.015	-0.026	14.686	0.070	0.070	0.000	0.000	0.000	0.000
44	A	47	PRO	0	0.021	0.009	15.138	-0.095	-0.095	0.000	0.000	0.000	0.000
45	A	48	ASN	0	0.034	0.008	15.989	-0.063	-0.063	0.000	0.000	0.000	0.000
46	A	49	PRO	0	-0.024	-0.006	17.392	0.061	0.061	0.000	0.000	0.000	0.000
47	A	50	LEU	0	-0.023	-0.016	21.126	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	51	ASP	-1	-0.931	-0.953	23.986	-0.290	-0.290	0.000	0.000	0.000	0.000
49	A	52	SER	0	-0.053	-0.026	23.419	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	53	ASN	0	-0.015	-0.022	21.855	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	54	LEU	0	-0.018	-0.008	21.466	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	55	ASP	-1	-0.847	-0.915	18.486	-1.015	-1.015	0.000	0.000	0.000	0.000
53	A	56	PRO	0	0.041	0.025	14.623	0.088	0.088	0.000	0.000	0.000	0.000
54	A	57	ALA	0	0.033	0.027	17.041	0.102	0.102	0.000	0.000	0.000	0.000
55	A	58	GLN	0	0.001	-0.011	18.878	0.067	0.067	0.000	0.000	0.000	0.000
56	A	59	THR	0	-0.004	-0.010	18.244	0.084	0.084	0.000	0.000	0.000	0.000
57	A	60	SER	0	-0.015	-0.048	16.575	0.066	0.066	0.000	0.000	0.000	0.000
58	A	61	GLN	0	-0.070	-0.019	19.639	0.047	0.047	0.000	0.000	0.000	0.000
59	A	62	HIS	0	0.010	0.003	22.967	0.071	0.071	0.000	0.000	0.000	0.000
60	A	63	LEU	0	0.042	0.044	18.765	0.049	0.049	0.000	0.000	0.000	0.000
61	A	64	LYS	1	0.825	0.888	18.247	0.505	0.505	0.000	0.000	0.000	0.000
62	A	65	GLN	0	-0.003	0.002	23.539	0.029	0.029	0.000	0.000	0.000	0.000
63	A	66	SER	0	-0.008	-0.023	25.474	0.035	0.035	0.000	0.000	0.000	0.000
64	A	67	LEU	0	-0.002	0.003	22.457	0.027	0.027	0.000	0.000	0.000	0.000
65	A	68	SER	0	0.011	-0.010	26.316	0.022	0.022	0.000	0.000	0.000	0.000
66	A	69	LYS	1	0.944	0.971	28.740	0.136	0.136	0.000	0.000	0.000	0.000
67	A	70	VAL	0	0.002	0.003	28.150	0.016	0.016	0.000	0.000	0.000	0.000
68	A	71	LEU	0	0.019	0.011	26.976	0.018	0.018	0.000	0.000	0.000	0.000
69	A	72	THR	0	-0.014	-0.011	30.908	0.010	0.010	0.000	0.000	0.000	0.000
70	A	73	HIS	0	-0.028	-0.008	33.750	0.013	0.013	0.000	0.000	0.000	0.000
71	A	74	PHE	0	-0.012	-0.022	30.717	0.012	0.012	0.000	0.000	0.000	0.000
72	A	75	TYR	0	0.066	0.029	31.513	0.009	0.009	0.000	0.000	0.000	0.000
73	A	76	PRO	0	0.003	-0.021	32.596	0.007	0.007	0.000	0.000	0.000	0.000
74	A	77	LEU	0	-0.047	-0.019	27.566	0.014	0.014	0.000	0.000	0.000	0.000
75	A	78	ALA	0	-0.007	-0.001	27.909	0.008	0.008	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.013	0.014	29.609	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	80	ARG	1	0.795	0.885	25.561	-0.097	-0.097	0.000	0.000	0.000	0.000
78	A	81	ILE	0	-0.032	-0.026	29.139	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	82	ASN	0	-0.052	-0.016	32.304	0.018	0.018	0.000	0.000	0.000	0.000
80	A	83	VAL	0	0.031	-0.017	31.559	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	84	ASN	0	0.048	0.009	34.794	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	85	SER	0	-0.006	0.015	37.435	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	86	SER	0	-0.061	-0.035	37.707	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	87	VAL	0	0.070	0.026	33.028	0.012	0.012	0.000	0.000	0.000	0.000
85	A	88	ASP	-1	-0.881	-0.926	34.687	0.075	0.075	0.000	0.000	0.000	0.000
86	A	90	ASN	0	0.000	-0.002	32.233	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	91	ASP	-1	-0.772	-0.854	31.644	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	92	SER	0	-0.007	-0.015	28.064	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	93	GLY	0	-0.018	-0.008	26.477	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	94	VAL	0	-0.025	-0.007	23.341	0.030	0.030	0.000	0.000	0.000	0.000
91	A	95	PRO	0	-0.008	0.006	19.363	-0.047	-0.047	0.000	0.000	0.000	0.000
92	A	96	PHE	0	0.001	0.002	17.648	0.024	0.024	0.000	0.000	0.000	0.000
93	A	97	VAL	0	-0.043	-0.030	12.130	-0.038	-0.038	0.000	0.000	0.000	0.000
94	A	98	GLU	-1	-0.760	-0.849	12.883	-0.714	-0.714	0.000	0.000	0.000	0.000
95	A	99	ALA	0	-0.008	-0.007	7.844	0.036	0.036	0.000	0.000	0.000	0.000
96	A	100	ARG	1	0.853	0.934	6.509	4.964	4.964	0.000	0.000	0.000	0.000
97	A	101	VAL	0	0.009	-0.003	2.999	-1.556	-0.951	0.067	-0.253	-0.419	0.001
98	A	102	GLN	0	-0.031	0.005	1.854	-11.944	-13.469	8.157	-3.038	-3.595	-0.033
99	A	103	ALA	0	0.014	-0.007	4.180	0.307	0.609	-0.001	-0.037	-0.264	0.000
100	A	104	GLN	0	0.004	-0.001	5.790	0.216	0.216	0.000	0.000	0.000	0.000
101	A	105	LEU	0	0.019	-0.015	8.394	0.167	0.167	0.000	0.000	0.000	0.000
102	A	106	SER	0	0.021	-0.010	10.129	0.164	0.164	0.000	0.000	0.000	0.000
103	A	107	GLN	0	-0.022	-0.010	8.122	0.123	0.123	0.000	0.000	0.000	0.000
104	A	108	ALA	0	-0.031	-0.004	6.138	0.316	0.316	0.000	0.000	0.000	0.000
105	A	109	ILE	0	-0.019	-0.006	7.393	0.417	0.417	0.000	0.000	0.000	0.000
106	A	110	GLN	0	-0.014	0.001	10.446	0.076	0.076	0.000	0.000	0.000	0.000
107	A	111	ASN	0	-0.046	-0.036	11.706	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	112	VAL	0	0.011	0.019	9.849	0.205	0.205	0.000	0.000	0.000	0.000
109	A	113	VAL	0	0.021	0.016	11.793	-0.089	-0.089	0.000	0.000	0.000	0.000
110	A	114	GLU	-1	-0.852	-0.921	11.821	1.864	1.864	0.000	0.000	0.000	0.000
111	A	115	LEU	0	0.013	-0.006	11.734	0.147	0.147	0.000	0.000	0.000	0.000
112	A	116	GLU	-1	-0.701	-0.837	13.071	0.998	0.998	0.000	0.000	0.000	0.000
113	A	117	LYS	1	0.776	0.881	7.559	-2.468	-2.468	0.000	0.000	0.000	0.000
114	A	118	LEU	0	0.013	0.005	7.945	0.123	0.123	0.000	0.000	0.000	0.000
115	A	119	ASP	-1	-0.779	-0.891	10.225	1.072	1.072	0.000	0.000	0.000	0.000
116	A	120	GLN	0	-0.121	-0.049	3.840	-0.997	-0.779	0.000	-0.098	-0.121	-0.001
117	A	121	TYR	0	-0.005	-0.019	6.123	-0.449	-0.449	0.000	0.000	0.000	0.000
118	A	122	LEU	0	0.031	0.031	9.948	-0.226	-0.226	0.000	0.000	0.000	0.000
119	A	123	PRO	0	-0.057	-0.018	12.293	0.125	0.125	0.000	0.000	0.000	0.000
120	A	124	SER	0	-0.006	-0.010	14.761	0.022	0.022	0.000	0.000	0.000	0.000
121	A	125	ALA	0	0.040	0.026	15.936	0.047	0.047	0.000	0.000	0.000	0.000
122	A	126	ALA	0	0.018	0.013	17.549	-0.093	-0.093	0.000	0.000	0.000	0.000
123	A	127	TYR	0	0.023	-0.003	19.029	-0.097	-0.097	0.000	0.000	0.000	0.000
124	A	128	PRO	0	0.047	0.012	19.954	0.066	0.066	0.000	0.000	0.000	0.000
125	A	129	GLY	0	0.023	0.013	20.474	0.015	0.015	0.000	0.000	0.000	0.000
126	A	130	GLY	0	0.037	0.038	16.387	0.101	0.101	0.000	0.000	0.000	0.000
127	A	131	LYS	1	0.899	0.926	9.023	-2.961	-2.961	0.000	0.000	0.000	0.000
128	A	132	ILE	0	-0.063	-0.025	13.526	-0.049	-0.049	0.000	0.000	0.000	0.000
129	A	133	GLU	-1	-0.899	-0.940	16.946	0.529	0.529	0.000	0.000	0.000	0.000
130	A	134	VAL	0	-0.004	-0.007	19.994	0.008	0.008	0.000	0.000	0.000	0.000
131	A	135	ASN	0	0.002	0.009	20.368	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	136	GLU	-1	-0.841	-0.910	23.458	0.306	0.306	0.000	0.000	0.000	0.000
133	A	137	ASP	-1	-0.866	-0.927	26.477	0.200	0.200	0.000	0.000	0.000	0.000
134	A	138	VAL	0	-0.011	0.003	23.109	-0.037	-0.037	0.000	0.000	0.000	0.000
135	A	139	PRO	0	-0.014	-0.003	25.354	0.020	0.020	0.000	0.000	0.000	0.000
136	A	140	LEU	0	0.020	0.001	22.594	0.006	0.006	0.000	0.000	0.000	0.000
137	A	141	ALA	0	0.006	0.020	19.362	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	142	VAL	0	-0.012	-0.016	17.973	0.015	0.015	0.000	0.000	0.000	0.000
139	A	143	LYS	1	0.850	0.935	9.528	-0.663	-0.663	0.000	0.000	0.000	0.000
140	A	144	ILE	0	-0.009	0.017	13.734	0.035	0.035	0.000	0.000	0.000	0.000
141	A	145	SER	0	-0.024	-0.014	8.291	-0.038	-0.038	0.000	0.000	0.000	0.000
142	A	146	PHE	0	0.023	-0.004	10.232	0.130	0.130	0.000	0.000	0.000	0.000
143	A	147	PHE	0	-0.008	-0.019	6.618	-0.616	-0.616	0.000	0.000	0.000	0.000
144	A	148	GLU	-1	-0.887	-0.951	7.686	-3.880	-3.880	0.000	0.000	0.000	0.000
145	A	149	CYM	-1	-0.878	-0.882	10.463	-1.015	-1.015	0.000	0.000	0.000	0.000
146	A	150	GLY	0	0.031	0.032	12.795	0.142	0.142	0.000	0.000	0.000	0.000
147	A	151	GLY	0	0.002	-0.011	13.278	0.111	0.111	0.000	0.000	0.000	0.000
148	A	152	THR	0	-0.023	-0.023	12.204	-0.175	-0.175	0.000	0.000	0.000	0.000
149	A	153	ALA	0	-0.004	0.001	10.515	0.118	0.118	0.000	0.000	0.000	0.000
150	A	154	ILE	0	0.003	0.007	12.490	-0.058	-0.058	0.000	0.000	0.000	0.000
151	A	155	GLY	0	0.016	0.022	14.296	0.068	0.068	0.000	0.000	0.000	0.000
152	A	156	VAL	0	-0.057	-0.048	15.085	-0.038	-0.038	0.000	0.000	0.000	0.000
153	A	157	ASN	0	0.037	0.010	16.979	0.041	0.041	0.000	0.000	0.000	0.000
154	A	158	LEU	0	-0.015	-0.005	20.089	-0.035	-0.035	0.000	0.000	0.000	0.000
155	A	159	SER	0	0.063	0.035	23.875	0.019	0.019	0.000	0.000	0.000	0.000
156	A	160	HIS	0	-0.019	-0.023	26.159	-0.018	-0.018	0.000	0.000	0.000	0.000
157	A	161	LYS	1	0.730	0.879	28.136	-0.212	-0.212	0.000	0.000	0.000	0.000
158	A	162	ILE	0	-0.034	-0.040	29.076	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	163	ALA	0	-0.019	0.007	28.295	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	164	ASP	-1	-0.690	-0.793	29.409	0.131	0.131	0.000	0.000	0.000	0.000
161	A	165	VAL	0	0.041	-0.004	25.821	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	166	LEU	0	-0.015	0.000	28.121	-0.016	-0.016	0.000	0.000	0.000	0.000
163	A	167	SER	0	0.016	-0.018	30.290	-0.020	-0.020	0.000	0.000	0.000	0.000
164	A	168	LEU	0	0.018	0.015	22.736	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	169	ALA	0	0.020	0.010	26.746	-0.020	-0.020	0.000	0.000	0.000	0.000
166	A	170	THR	0	-0.053	-0.026	28.235	-0.022	-0.022	0.000	0.000	0.000	0.000
167	A	171	PHE	0	0.018	0.007	23.511	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	172	LEU	0	0.010	0.009	22.345	-0.023	-0.023	0.000	0.000	0.000	0.000
169	A	173	ASN	0	-0.002	0.011	26.169	-0.034	-0.034	0.000	0.000	0.000	0.000
170	A	174	ALA	0	0.015	0.013	29.128	-0.017	-0.017	0.000	0.000	0.000	0.000
171	A	175	TRP	0	-0.020	-0.004	20.148	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	176	THR	0	-0.027	-0.034	24.149	-0.020	-0.020	0.000	0.000	0.000	0.000
173	A	177	ALA	0	0.012	0.010	26.591	-0.019	-0.019	0.000	0.000	0.000	0.000
174	A	178	THR	0	-0.060	-0.045	29.393	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	179	CYS	0	-0.123	-0.051	25.202	-0.021	-0.021	0.000	0.000	0.000	0.000
176	A	180	ARG	1	0.853	0.923	27.802	0.117	0.117	0.000	0.000	0.000	0.000
177	A	181	GLY	0	-0.051	-0.013	29.823	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	182	GLU	-1	-0.875	-0.909	32.773	-0.105	-0.105	0.000	0.000	0.000	0.000
179	A	183	THR	0	-0.074	-0.065	35.021	0.004	0.004	0.000	0.000	0.000	0.000
180	A	184	GLU	-1	-1.012	-0.993	37.694	-0.040	-0.040	0.000	0.000	0.000	0.000
181	A	185	ILE	0	-0.003	0.012	33.394	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	186	VAL	0	0.002	-0.004	34.905	0.006	0.006	0.000	0.000	0.000	0.000
183	A	187	LEU	0	-0.033	-0.018	35.095	0.003	0.003	0.000	0.000	0.000	0.000
184	A	188	PRO	0	0.029	0.032	34.189	0.006	0.006	0.000	0.000	0.000	0.000
185	A	189	ASN	0	-0.022	-0.017	36.243	0.002	0.002	0.000	0.000	0.000	0.000
186	A	190	PHE	0	0.063	0.014	33.062	0.008	0.008	0.000	0.000	0.000	0.000
187	A	191	ASP	-1	-0.835	-0.897	38.650	0.037	0.037	0.000	0.000	0.000	0.000
188	A	192	LEU	0	-0.055	-0.051	41.623	0.004	0.004	0.000	0.000	0.000	0.000
189	A	193	ALA	0	0.068	0.051	38.695	0.002	0.002	0.000	0.000	0.000	0.000
190	A	194	ALA	0	0.045	0.010	40.777	0.003	0.003	0.000	0.000	0.000	0.000
191	A	195	ARG	1	0.766	0.874	42.801	-0.039	-0.039	0.000	0.000	0.000	0.000
192	A	196	HIS	0	-0.019	-0.003	44.207	0.000	0.000	0.000	0.000	0.000	0.000
193	A	197	PHE	0	0.002	0.002	41.899	0.002	0.002	0.000	0.000	0.000	0.000
194	A	198	PRO	0	0.013	0.007	43.176	0.005	0.005	0.000	0.000	0.000	0.000
195	A	199	PRO	0	-0.024	-0.003	41.995	0.003	0.003	0.000	0.000	0.000	0.000
196	A	200	VAL	0	-0.004	0.005	43.587	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	201	ASP	-1	-0.894	-0.942	43.829	0.101	0.101	0.000	0.000	0.000	0.000
198	A	202	ASN	0	-0.072	-0.053	43.473	0.002	0.002	0.000	0.000	0.000	0.000
199	A	203	THR	0	0.002	0.015	39.890	0.006	0.006	0.000	0.000	0.000	0.000
200	A	204	PRO	0	0.022	0.020	38.673	0.002	0.002	0.000	0.000	0.000	0.000
201	A	205	SER	0	-0.010	-0.001	33.425	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	206	PRO	0	-0.039	-0.011	33.199	0.007	0.007	0.000	0.000	0.000	0.000
203	A	207	GLU	-1	-0.919	-0.956	31.111	0.315	0.315	0.000	0.000	0.000	0.000
204	A	208	LEU	0	-0.032	-0.023	24.953	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	209	VAL	0	0.034	0.014	27.841	0.026	0.026	0.000	0.000	0.000	0.000
206	A	210	PRO	0	-0.020	-0.014	23.558	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	211	ASP	-1	-0.833	-0.900	25.742	0.396	0.396	0.000	0.000	0.000	0.000
208	A	212	GLU	-1	-0.927	-0.970	24.460	0.659	0.659	0.000	0.000	0.000	0.000
209	A	213	ASN	0	-0.058	-0.022	23.341	0.021	0.021	0.000	0.000	0.000	0.000
210	A	214	VAL	0	-0.013	0.006	22.219	-0.031	-0.031	0.000	0.000	0.000	0.000
211	A	215	VAL	0	0.014	0.016	18.913	0.079	0.079	0.000	0.000	0.000	0.000
212	A	216	MET	0	0.014	0.025	17.576	-0.097	-0.097	0.000	0.000	0.000	0.000
213	A	217	LYS	1	0.861	0.933	17.057	-0.691	-0.691	0.000	0.000	0.000	0.000
214	A	218	ARG	1	0.854	0.925	18.164	-0.322	-0.322	0.000	0.000	0.000	0.000
215	A	219	PHE	0	-0.001	-0.006	20.941	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	220	VAL	0	-0.004	-0.010	22.239	-0.022	-0.022	0.000	0.000	0.000	0.000
217	A	221	PHE	0	-0.021	-0.009	25.202	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	222	ASP	-1	-0.771	-0.878	28.204	0.110	0.110	0.000	0.000	0.000	0.000
219	A	223	LYS	1	0.813	0.865	29.639	-0.034	-0.034	0.000	0.000	0.000	0.000
220	A	224	GLU	-1	-0.888	-0.947	31.849	0.069	0.069	0.000	0.000	0.000	0.000
221	A	225	LYS	1	0.906	0.973	31.273	-0.169	-0.169	0.000	0.000	0.000	0.000
222	A	226	ILE	0	-0.008	-0.002	31.731	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	227	GLY	0	-0.028	-0.002	35.065	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	228	ALA	0	0.006	0.009	36.667	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	229	LEU	0	0.001	0.007	34.060	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	230	ARG	1	0.853	0.892	38.407	-0.073	-0.073	0.000	0.000	0.000	0.000
227	A	231	ALA	0	-0.039	-0.021	40.662	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	232	GLN	0	0.024	0.007	40.428	0.000	0.000	0.000	0.000	0.000	0.000
229	A	233	ALA	0	-0.054	-0.015	42.267	0.000	0.000	0.000	0.000	0.000	0.000
230	A	234	SER	0	-0.079	-0.040	44.153	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	235	SER	0	-0.012	-0.037	47.422	0.001	0.001	0.000	0.000	0.000	0.000
232	A	236	ALA	0	-0.025	-0.012	50.895	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	237	SER	0	-0.030	-0.017	52.388	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	238	GLU	-1	-0.744	-0.843	51.838	0.067	0.067	0.000	0.000	0.000	0.000
235	A	239	GLU	-1	-0.913	-0.953	51.803	0.048	0.048	0.000	0.000	0.000	0.000
236	A	240	LYS	1	0.781	0.897	47.364	-0.072	-0.072	0.000	0.000	0.000	0.000
237	A	241	ASN	0	-0.003	-0.005	44.880	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	242	PHE	0	0.046	0.034	41.227	0.003	0.003	0.000	0.000	0.000	0.000
239	A	243	SER	0	0.014	0.003	38.551	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	244	ARG	1	0.860	0.912	31.359	-0.073	-0.073	0.000	0.000	0.000	0.000
241	A	245	VAL	0	0.075	0.037	32.571	0.006	0.006	0.000	0.000	0.000	0.000
242	A	246	GLN	0	0.026	0.022	34.661	0.005	0.005	0.000	0.000	0.000	0.000
243	A	247	LEU	0	0.008	0.008	36.729	0.006	0.006	0.000	0.000	0.000	0.000
244	A	248	VAL	0	0.006	0.007	30.414	0.005	0.005	0.000	0.000	0.000	0.000
245	A	249	VAL	0	0.002	0.007	33.201	0.012	0.012	0.000	0.000	0.000	0.000
246	A	250	ALA	0	0.003	0.003	34.526	0.008	0.008	0.000	0.000	0.000	0.000
247	A	251	TYR	0	-0.067	-0.062	32.039	0.007	0.007	0.000	0.000	0.000	0.000
248	A	252	ILE	0	0.022	0.005	29.315	0.007	0.007	0.000	0.000	0.000	0.000
249	A	253	TRP	0	0.015	0.007	33.240	0.005	0.005	0.000	0.000	0.000	0.000
250	A	254	LYS	1	0.840	0.902	35.883	-0.161	-0.161	0.000	0.000	0.000	0.000
251	A	255	HIS	0	-0.006	-0.005	33.779	0.005	0.005	0.000	0.000	0.000	0.000
252	A	256	VAL	0	0.017	-0.006	31.543	0.009	0.009	0.000	0.000	0.000	0.000
253	A	257	ILE	0	-0.009	0.020	34.363	0.005	0.005	0.000	0.000	0.000	0.000
254	A	258	ASP	-1	-0.792	-0.870	37.500	0.181	0.181	0.000	0.000	0.000	0.000
255	A	259	VAL	0	-0.026	-0.007	32.370	0.000	0.000	0.000	0.000	0.000	0.000
256	A	260	THR	0	-0.050	-0.035	35.692	0.009	0.009	0.000	0.000	0.000	0.000
257	A	261	ARG	1	0.850	0.890	37.057	-0.171	-0.171	0.000	0.000	0.000	0.000
258	A	262	ALA	0	-0.043	-0.002	37.900	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	263	LYS	1	0.742	0.844	31.791	-0.352	-0.352	0.000	0.000	0.000	0.000
260	A	264	TYR	0	-0.092	-0.064	33.178	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	265	GLY	0	0.026	0.020	39.612	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	266	ALA	0	0.003	-0.008	42.241	0.006	0.006	0.000	0.000	0.000	0.000
263	A	267	LYS	1	0.754	0.852	41.964	-0.205	-0.205	0.000	0.000	0.000	0.000
264	A	268	ASN	0	-0.038	-0.013	44.003	-0.015	-0.015	0.000	0.000	0.000	0.000
265	A	269	LYS	1	0.892	0.937	43.720	-0.148	-0.148	0.000	0.000	0.000	0.000
266	A	270	PHE	0	0.022	0.017	39.635	0.009	0.009	0.000	0.000	0.000	0.000
267	A	271	VAL	0	-0.013	-0.021	39.118	-0.012	-0.012	0.000	0.000	0.000	0.000
268	A	272	VAL	0	-0.009	0.006	35.082	0.012	0.012	0.000	0.000	0.000	0.000
269	A	273	VAL	0	0.007	-0.003	34.705	-0.012	-0.012	0.000	0.000	0.000	0.000
270	A	274	GLN	0	-0.019	-0.014	34.323	0.006	0.006	0.000	0.000	0.000	0.000
271	A	275	ALA	0	0.032	0.025	32.325	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	276	VAL	0	-0.027	-0.018	33.301	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	277	ASN	0	0.028	0.002	35.121	0.000	0.000	0.000	0.000	0.000	0.000
274	A	278	LEU	0	0.041	0.007	36.358	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	279	ARG	1	0.770	0.876	34.115	-0.094	-0.094	0.000	0.000	0.000	0.000
276	A	280	SER	0	0.000	-0.005	39.993	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	281	ARG	1	0.831	0.906	41.008	-0.101	-0.101	0.000	0.000	0.000	0.000
278	A	282	MET	0	0.021	0.041	41.928	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	283	ASN	0	-0.031	-0.006	45.746	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	284	PRO	0	-0.021	-0.010	49.143	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	285	PRO	0	0.018	-0.006	43.944	0.002	0.002	0.000	0.000	0.000	0.000
282	A	286	LEU	0	0.000	0.004	41.809	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	287	PRO	0	-0.019	-0.007	40.667	0.001	0.001	0.000	0.000	0.000	0.000
284	A	288	HIS	0	0.035	0.001	35.260	0.010	0.010	0.000	0.000	0.000	0.000
285	A	289	TYR	0	0.035	0.017	35.680	0.005	0.005	0.000	0.000	0.000	0.000
286	A	290	ALA	0	-0.057	-0.018	36.767	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	291	MET	0	-0.015	-0.006	30.470	0.004	0.004	0.000	0.000	0.000	0.000
288	A	292	GLY	0	0.062	0.037	33.514	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	293	ASN	0	-0.086	-0.072	31.816	0.006	0.006	0.000	0.000	0.000	0.000
290	A	294	ILE	0	-0.033	-0.023	34.435	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	295	ALA	0	0.004	0.000	34.442	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	296	THR	0	-0.035	-0.037	36.545	0.002	0.002	0.000	0.000	0.000	0.000
293	A	297	LEU	0	0.015	0.007	35.272	0.007	0.007	0.000	0.000	0.000	0.000
294	A	298	LEU	0	-0.040	-0.006	38.265	-0.008	-0.008	0.000	0.000	0.000	0.000
295	A	299	PHE	0	0.059	0.025	39.096	0.009	0.009	0.000	0.000	0.000	0.000
296	A	300	ALA	0	0.011	0.031	40.635	-0.011	-0.011	0.000	0.000	0.000	0.000
297	A	301	ALA	0	-0.035	-0.030	41.329	0.010	0.010	0.000	0.000	0.000	0.000
298	A	302	VAL	0	-0.021	0.012	42.573	-0.009	-0.009	0.000	0.000	0.000	0.000
299	A	303	ASP	-1	-0.869	-0.942	44.625	0.136	0.136	0.000	0.000	0.000	0.000
300	A	304	ALA	0	0.048	0.012	45.125	0.002	0.002	0.000	0.000	0.000	0.000
301	A	305	GLU	-1	-0.989	-0.999	45.762	0.129	0.129	0.000	0.000	0.000	0.000
302	A	306	TRP	0	-0.048	-0.029	41.577	0.001	0.001	0.000	0.000	0.000	0.000
303	A	307	ASP	-1	-0.944	-0.963	44.083	0.148	0.148	0.000	0.000	0.000	0.000
304	A	308	LYS	1	0.849	0.942	44.701	-0.119	-0.119	0.000	0.000	0.000	0.000
305	A	309	ASP	-1	-0.892	-0.946	43.431	0.126	0.126	0.000	0.000	0.000	0.000
306	A	310	PHE	0	0.027	-0.007	39.007	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	311	PRO	0	-0.011	-0.030	41.124	0.000	0.000	0.000	0.000	0.000	0.000
308	A	312	ASP	-1	-0.853	-0.908	43.417	0.108	0.108	0.000	0.000	0.000	0.000
309	A	313	LEU	0	0.026	0.034	39.716	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	314	ILE	0	-0.041	-0.023	40.920	0.000	0.000	0.000	0.000	0.000	0.000
311	A	315	GLY	0	-0.015	0.003	42.964	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	316	PRO	0	0.052	0.018	43.539	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	317	LEU	0	0.020	0.014	38.422	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	318	ARG	1	0.825	0.912	42.098	-0.086	-0.086	0.000	0.000	0.000	0.000
315	A	319	THR	0	0.026	0.006	44.213	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	320	SER	0	-0.042	-0.026	41.992	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	321	LEU	0	-0.042	-0.030	39.258	0.000	0.000	0.000	0.000	0.000	0.000
318	A	322	GLU	-1	-0.923	-0.938	43.151	0.077	0.077	0.000	0.000	0.000	0.000
319	A	323	LYS	1	0.844	0.925	45.363	-0.060	-0.060	0.000	0.000	0.000	0.000
320	A	324	THR	0	0.020	0.007	47.120	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	325	GLU	-1	-0.961	-0.978	49.659	0.065	0.065	0.000	0.000	0.000	0.000
322	A	326	ASP	-1	-0.883	-0.924	49.827	0.087	0.087	0.000	0.000	0.000	0.000
323	A	327	ASP	-1	-0.822	-0.923	49.319	0.085	0.085	0.000	0.000	0.000	0.000
324	A	328	HIS	0	-0.014	-0.014	44.635	0.003	0.003	0.000	0.000	0.000	0.000
325	A	329	ASN	0	-0.027	-0.027	45.572	0.010	0.010	0.000	0.000	0.000	0.000
326	A	330	HIS	0	0.027	0.024	47.164	0.009	0.009	0.000	0.000	0.000	0.000
327	A	331	GLU	-1	-0.848	-0.914	43.545	0.111	0.111	0.000	0.000	0.000	0.000
328	A	332	LEU	0	0.009	-0.007	40.668	0.007	0.007	0.000	0.000	0.000	0.000
329	A	333	LEU	0	0.015	0.026	43.412	0.008	0.008	0.000	0.000	0.000	0.000
330	A	334	LYS	1	0.837	0.926	45.937	-0.095	-0.095	0.000	0.000	0.000	0.000
331	A	335	GLY	0	0.019	0.003	41.939	0.005	0.005	0.000	0.000	0.000	0.000
332	A	336	MET	0	-0.039	-0.029	40.787	0.007	0.007	0.000	0.000	0.000	0.000
333	A	337	THR	0	-0.052	-0.040	42.350	0.004	0.004	0.000	0.000	0.000	0.000
334	A	338	CYS	0	-0.065	-0.022	42.518	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	339	LEU	0	-0.007	-0.018	36.492	0.005	0.005	0.000	0.000	0.000	0.000
336	A	340	TYR	0	-0.015	-0.006	38.707	0.013	0.013	0.000	0.000	0.000	0.000
337	A	341	GLU	-1	-0.940	-0.949	41.825	0.167	0.167	0.000	0.000	0.000	0.000
338	A	342	LEU	0	-0.066	-0.023	39.622	-0.006	-0.006	0.000	0.000	0.000	0.000
339	A	343	GLU	-1	-0.846	-0.909	39.861	0.213	0.213	0.000	0.000	0.000	0.000
340	A	344	PRO	0	-0.014	-0.010	34.219	0.001	0.001	0.000	0.000	0.000	0.000
341	A	345	GLN	0	0.017	0.001	34.692	0.013	0.013	0.000	0.000	0.000	0.000
342	A	346	GLU	-1	-0.805	-0.897	35.769	0.190	0.190	0.000	0.000	0.000	0.000
343	A	347	LEU	0	-0.015	0.003	34.565	-0.015	-0.015	0.000	0.000	0.000	0.000
344	A	348	LEU	0	0.000	0.014	31.159	0.018	0.018	0.000	0.000	0.000	0.000
345	A	349	SER	0	-0.011	-0.013	31.106	-0.015	-0.015	0.000	0.000	0.000	0.000
346	A	350	PHE	0	0.018	0.003	29.423	0.014	0.014	0.000	0.000	0.000	0.000
347	A	351	THR	0	0.035	0.028	27.938	-0.020	-0.020	0.000	0.000	0.000	0.000
348	A	352	SER	0	-0.049	-0.027	28.671	0.001	0.001	0.000	0.000	0.000	0.000
349	A	353	TRP	0	0.003	-0.010	20.603	-0.013	-0.013	0.000	0.000	0.000	0.000
350	A	354	CYS	0	-0.041	-0.021	27.494	-0.008	-0.008	0.000	0.000	0.000	0.000
351	A	355	ARG	1	0.891	0.928	29.825	-0.069	-0.069	0.000	0.000	0.000	0.000
352	A	356	LEU	0	0.019	0.015	27.795	-0.006	-0.006	0.000	0.000	0.000	0.000
353	A	357	GLY	0	0.024	0.018	28.942	-0.007	-0.007	0.000	0.000	0.000	0.000
354	A	358	PHE	0	0.072	0.018	23.310	-0.014	-0.014	0.000	0.000	0.000	0.000
355	A	359	TYR	0	0.014	0.007	20.684	-0.023	-0.023	0.000	0.000	0.000	0.000
356	A	360	ASP	-1	-0.875	-0.933	24.710	-0.061	-0.061	0.000	0.000	0.000	0.000
357	A	361	LEU	0	-0.028	0.000	23.212	-0.015	-0.015	0.000	0.000	0.000	0.000
358	A	362	ASP	-1	-0.765	-0.884	23.427	-0.227	-0.227	0.000	0.000	0.000	0.000
359	A	363	PHE	0	0.033	-0.012	20.711	0.014	0.014	0.000	0.000	0.000	0.000
360	A	364	GLY	0	-0.016	-0.007	24.331	-0.006	-0.006	0.000	0.000	0.000	0.000
361	A	365	TRP	0	-0.042	-0.019	19.075	-0.011	-0.011	0.000	0.000	0.000	0.000
362	A	366	GLY	0	0.034	0.024	22.558	-0.026	-0.026	0.000	0.000	0.000	0.000
363	A	367	LYS	1	0.807	0.898	22.802	0.093	0.093	0.000	0.000	0.000	0.000
364	A	368	PRO	0	-0.041	-0.008	19.210	-0.029	-0.029	0.000	0.000	0.000	0.000
365	A	369	LEU	0	-0.055	-0.021	15.463	0.016	0.016	0.000	0.000	0.000	0.000
366	A	370	SER	0	-0.017	-0.026	15.820	0.053	0.053	0.000	0.000	0.000	0.000
367	A	371	ALA	0	0.031	0.020	17.368	-0.037	-0.037	0.000	0.000	0.000	0.000
368	A	372	CYS	0	-0.088	-0.029	15.014	0.027	0.027	0.000	0.000	0.000	0.000
369	A	373	THR	0	-0.009	-0.029	17.095	-0.025	-0.025	0.000	0.000	0.000	0.000
370	A	374	THR	0	-0.003	-0.009	14.272	0.006	0.006	0.000	0.000	0.000	0.000
371	A	375	THR	0	-0.055	-0.061	16.424	-0.109	-0.109	0.000	0.000	0.000	0.000
372	A	376	PHE	0	-0.003	-0.003	18.584	0.019	0.019	0.000	0.000	0.000	0.000
373	A	377	PRO	0	0.019	0.017	21.264	-0.011	-0.011	0.000	0.000	0.000	0.000
374	A	378	LYS	1	0.806	0.878	22.887	-0.423	-0.423	0.000	0.000	0.000	0.000
375	A	379	ARG	1	0.950	0.968	26.109	-0.401	-0.401	0.000	0.000	0.000	0.000
376	A	380	ASN	0	-0.021	-0.005	27.818	-0.005	-0.005	0.000	0.000	0.000	0.000
377	A	381	ALA	0	0.035	0.021	26.833	-0.030	-0.030	0.000	0.000	0.000	0.000
378	A	382	ALA	0	-0.004	-0.003	25.860	0.025	0.025	0.000	0.000	0.000	0.000
379	A	383	LEU	0	0.013	0.010	23.118	-0.023	-0.023	0.000	0.000	0.000	0.000
380	A	384	LEU	0	-0.044	-0.017	25.594	0.003	0.003	0.000	0.000	0.000	0.000
381	A	385	MET	0	0.030	0.007	20.682	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	386	ASP	-1	-0.845	-0.916	25.670	0.083	0.083	0.000	0.000	0.000	0.000
383	A	387	THR	0	0.032	0.018	24.454	0.013	0.013	0.000	0.000	0.000	0.000
384	A	388	ARG	1	0.860	0.903	20.067	0.026	0.026	0.000	0.000	0.000	0.000
385	A	389	SER	0	0.024	0.013	24.794	-0.013	-0.013	0.000	0.000	0.000	0.000
386	A	390	GLY	0	-0.008	0.015	28.123	-0.007	-0.007	0.000	0.000	0.000	0.000
387	A	391	ASP	-1	-0.844	-0.909	30.023	0.045	0.045	0.000	0.000	0.000	0.000
388	A	392	GLY	0	0.013	-0.030	29.127	0.005	0.005	0.000	0.000	0.000	0.000
389	A	393	VAL	0	-0.066	-0.049	28.194	-0.012	-0.012	0.000	0.000	0.000	0.000
390	A	394	GLU	-1	-0.807	-0.877	21.341	0.221	0.221	0.000	0.000	0.000	0.000
391	A	395	ALA	0	-0.017	-0.018	25.119	-0.008	-0.008	0.000	0.000	0.000	0.000
392	A	396	TRP	0	0.010	-0.030	16.341	0.038	0.038	0.000	0.000	0.000	0.000
393	A	397	LEU	0	0.033	0.003	22.872	-0.011	-0.011	0.000	0.000	0.000	0.000
394	A	398	PRO	0	0.032	0.014	22.558	0.033	0.033	0.000	0.000	0.000	0.000
395	A	399	MET	0	-0.021	-0.011	23.831	-0.049	-0.049	0.000	0.000	0.000	0.000
396	A	400	ALA	0	0.051	0.038	24.655	0.049	0.049	0.000	0.000	0.000	0.000
397	A	401	GLU	-1	-0.921	-0.968	22.261	0.683	0.683	0.000	0.000	0.000	0.000
398	A	402	ASP	-1	-0.860	-0.927	25.120	0.372	0.372	0.000	0.000	0.000	0.000
399	A	403	GLU	-1	-0.775	-0.868	28.539	0.330	0.330	0.000	0.000	0.000	0.000
400	A	404	MET	0	-0.023	-0.009	22.748	-0.013	-0.013	0.000	0.000	0.000	0.000
401	A	405	ALA	0	-0.022	-0.017	27.136	-0.017	-0.017	0.000	0.000	0.000	0.000
402	A	406	MET	0	-0.056	-0.020	28.189	-0.018	-0.018	0.000	0.000	0.000	0.000
403	A	407	LEU	0	-0.035	-0.002	27.922	-0.026	-0.026	0.000	0.000	0.000	0.000
404	A	408	PRO	0	0.048	0.035	31.366	0.003	0.003	0.000	0.000	0.000	0.000
405	A	409	VAL	0	0.057	0.001	30.618	0.007	0.007	0.000	0.000	0.000	0.000
406	A	410	GLU	-1	-0.863	-0.881	30.349	0.183	0.183	0.000	0.000	0.000	0.000
407	A	411	LEU	0	0.002	0.010	28.977	-0.008	-0.008	0.000	0.000	0.000	0.000
408	A	412	LEU	0	0.024	0.004	25.803	0.009	0.009	0.000	0.000	0.000	0.000
409	A	413	SER	0	-0.075	-0.057	25.530	0.019	0.019	0.000	0.000	0.000	0.000
410	A	414	LEU	0	-0.044	-0.021	25.976	-0.011	-0.011	0.000	0.000	0.000	0.000
411	A	415	VAL	0	-0.041	0.006	20.460	0.003	0.003	0.000	0.000	0.000	0.000
412	A	416	ASP	-1	-0.772	-0.870	19.528	0.247	0.247	0.000	0.000	0.000	0.000
413	A	417	SER	0	-0.038	-0.017	15.134	0.041	0.041	0.000	0.000	0.000	0.000
414	A	418	ASP	-1	-0.787	-0.867	14.589	0.184	0.184	0.000	0.000	0.000	0.000
415	A	419	PHE	0	-0.030	-0.026	13.532	-0.033	-0.033	0.000	0.000	0.000	0.000
416	A	420	SER	0	-0.064	-0.022	13.780	-0.090	-0.090	0.000	0.000	0.000	0.000
417	A	421	LYS	1	0.855	0.926	15.503	-0.229	-0.229	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLN)