FMO DATABASE

FMODB ID: 763NK

Calculation Name: 2CY8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CY8

Chain ID: A

ChEMBL ID:

UniProt ID: Q6VY99

Base Structure: X-ray

Registration Date: 2023-09-20

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	407
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6671287.129242
FMO2-HF: Nuclear repulsion	6517330.998873
FMO2-HF: Total energy	-153956.130369
FMO2-MP2: Total energy	-154406.95491

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-35.858	-28.228	11.913	-9.569	-9.976	0.001

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.057 / q_NPA : 0.035

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	4	LEU	0	-0.008	-0.014	3.108	0.849	2.330	0.024	-0.672	-0.834	0.003
4	A	5	ASN	0	-0.050	-0.047	1.861	-13.773	-14.245	8.548	-3.868	-4.209	0.041
5	A	6	ASP	-1	-0.768	-0.858	3.280	-11.153	-9.326	0.046	-0.818	-1.056	-0.003
6	A	7	TYR	0	0.016	-0.009	4.830	0.954	1.085	-0.001	-0.012	-0.118	0.000
7	A	8	LYS	1	0.799	0.906	6.417	-2.722	-2.722	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.938	0.951	2.788	1.551	2.097	0.084	-0.209	-0.421	0.000
9	A	10	LYS	1	0.817	0.931	8.948	1.120	1.120	0.000	0.000	0.000	0.000
10	A	11	THR	0	-0.013	-0.002	10.935	0.135	0.135	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.848	-0.934	11.474	0.228	0.228	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.018	-0.001	14.264	0.080	0.080	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.028	-0.034	15.733	0.034	0.034	0.000	0.000	0.000	0.000
14	A	15	VAL	0	-0.068	-0.024	12.990	0.046	0.046	0.000	0.000	0.000	0.000
15	A	16	PHE	0	-0.017	-0.010	16.327	0.044	0.044	0.000	0.000	0.000	0.000
16	A	17	TRP	0	0.030	-0.003	19.513	0.026	0.026	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.003	0.003	17.996	0.007	0.007	0.000	0.000	0.000	0.000
18	A	19	GLN	0	-0.055	-0.026	18.525	0.053	0.053	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.908	0.970	21.021	-0.048	-0.048	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.017	0.015	22.887	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.901	0.931	16.882	-0.295	-0.295	0.000	0.000	0.000	0.000
22	A	23	SER	0	-0.042	-0.016	23.765	0.009	0.009	0.000	0.000	0.000	0.000
23	A	24	VAL	0	-0.070	-0.036	26.736	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	25	MET	0	-0.043	-0.019	25.817	-0.019	-0.019	0.000	0.000	0.000	0.000
25	A	26	PRO	0	-0.038	-0.020	25.695	0.014	0.014	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.752	-0.859	20.805	0.264	0.264	0.000	0.000	0.000	0.000
27	A	28	GLY	0	-0.067	-0.016	18.982	-0.028	-0.028	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.035	-0.003	15.836	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.029	-0.036	19.161	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	31	ALA	0	-0.002	0.008	19.662	0.016	0.016	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.796	-0.877	21.011	-0.280	-0.280	0.000	0.000	0.000	0.000
32	A	33	THR	0	0.038	0.029	19.702	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.893	0.962	18.877	0.176	0.176	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.026	0.018	19.587	0.008	0.008	0.000	0.000	0.000	0.000
35	A	36	PHE	0	0.000	-0.025	11.474	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.825	-0.898	10.903	0.402	0.402	0.000	0.000	0.000	0.000
37	A	38	PRO	0	-0.011	0.013	9.602	0.101	0.101	0.000	0.000	0.000	0.000
38	A	39	HIS	1	0.889	0.925	11.335	0.139	0.139	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.022	0.013	14.380	-0.091	-0.091	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.003	0.012	15.350	0.031	0.031	0.000	0.000	0.000	0.000
41	A	42	PHE	0	0.004	-0.011	17.693	0.031	0.031	0.000	0.000	0.000	0.000
42	A	43	ILE	0	-0.021	-0.011	20.564	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	44	SER	0	-0.052	-0.045	22.635	0.028	0.028	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.886	-0.910	24.903	-0.175	-0.175	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.001	-0.019	25.482	-0.027	-0.027	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.046	-0.013	27.652	0.018	0.018	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.049	0.025	28.971	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.034	-0.011	27.002	0.008	0.008	0.000	0.000	0.000	0.000
49	A	50	HIS	0	0.028	0.014	24.345	-0.053	-0.053	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.770	0.874	21.020	0.388	0.388	0.000	0.000	0.000	0.000
51	A	52	THR	0	0.040	0.009	21.360	-0.058	-0.058	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.729	-0.842	16.603	-0.426	-0.426	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.001	-0.010	19.388	0.011	0.011	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.836	-0.897	16.100	-0.196	-0.196	0.000	0.000	0.000	0.000
55	A	56	GLY	0	-0.005	0.012	18.398	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	57	ASN	0	-0.110	-0.070	14.730	-0.102	-0.102	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.007	0.000	18.083	0.038	0.038	0.000	0.000	0.000	0.000
58	A	59	TYR	0	-0.111	-0.076	14.613	-0.130	-0.130	0.000	0.000	0.000	0.000
59	A	60	LEU	0	0.005	0.015	19.753	0.062	0.062	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.741	-0.869	20.838	-0.370	-0.370	0.000	0.000	0.000	0.000
61	A	62	PHE	0	0.007	0.008	21.560	0.030	0.030	0.000	0.000	0.000	0.000
62	A	63	PHE	0	-0.053	-0.030	23.337	0.017	0.017	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.068	0.050	25.153	0.024	0.024	0.000	0.000	0.000	0.000
64	A	65	GLY	0	-0.013	-0.012	26.251	0.012	0.012	0.000	0.000	0.000	0.000
65	A	66	HIS	0	-0.078	-0.045	25.479	0.009	0.009	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.043	0.025	28.412	0.013	0.013	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.031	-0.019	30.775	0.006	0.006	0.000	0.000	0.000	0.000
68	A	69	LEU	0	0.016	0.027	29.711	0.010	0.010	0.000	0.000	0.000	0.000
69	A	70	VAL	0	0.005	0.002	32.692	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.015	0.011	34.912	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.038	0.028	31.694	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	73	HIS	0	-0.058	-0.051	26.566	0.033	0.033	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.029	0.022	31.556	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	75	HIS	0	0.080	0.049	34.634	0.004	0.004	0.000	0.000	0.000	0.000
75	A	76	PRO	0	0.041	0.005	37.083	0.009	0.009	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.846	0.912	39.773	0.110	0.110	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.016	0.008	39.048	0.007	0.007	0.000	0.000	0.000	0.000
78	A	79	ASN	0	-0.036	-0.033	36.568	0.007	0.007	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.006	0.007	40.351	0.006	0.006	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.014	0.015	43.958	0.006	0.006	0.000	0.000	0.000	0.000
81	A	82	ILE	0	-0.007	-0.006	39.582	0.006	0.006	0.000	0.000	0.000	0.000
82	A	83	ALA	0	-0.006	-0.009	42.931	0.005	0.005	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.883	-0.919	44.482	-0.055	-0.055	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.045	0.027	46.643	0.005	0.005	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.050	-0.038	42.207	0.005	0.005	0.000	0.000	0.000	0.000
86	A	87	SER	0	-0.091	-0.042	46.890	0.005	0.005	0.000	0.000	0.000	0.000
87	A	88	HIS	0	-0.050	-0.036	49.544	0.006	0.006	0.000	0.000	0.000	0.000
88	A	89	GLY	0	-0.012	-0.001	49.472	0.003	0.003	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.052	-0.014	50.512	0.003	0.003	0.000	0.000	0.000	0.000
90	A	91	GLN	0	0.046	-0.008	45.655	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	92	TYR	0	-0.079	-0.047	47.184	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	ALA	0	0.025	0.013	49.604	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.012	0.029	52.733	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	SER	0	-0.009	-0.011	55.148	0.001	0.001	0.000	0.000	0.000	0.000
95	A	96	HIS	0	0.030	0.012	52.928	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	PRO	0	0.039	0.017	54.447	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	98	LEU	0	0.000	0.005	49.661	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.845	-0.932	50.395	-0.047	-0.047	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.035	0.019	51.440	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.948	0.975	52.405	0.060	0.060	0.000	0.000	0.000	0.000
101	A	102	TRP	0	-0.010	0.010	43.837	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.011	-0.008	49.769	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.908	-0.964	51.627	-0.056	-0.056	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.773	0.854	48.264	0.074	0.074	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.022	-0.004	46.043	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.020	-0.014	49.376	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.045	-0.013	52.445	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.012	0.015	47.760	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	110	PHE	0	0.014	0.003	43.811	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	111	PRO	0	0.039	0.025	49.726	0.004	0.004	0.000	0.000	0.000	0.000
111	A	112	SER	0	-0.014	-0.005	50.356	0.003	0.003	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.078	-0.033	47.476	0.004	0.004	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.953	0.975	52.170	0.044	0.044	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.797	0.876	54.848	0.045	0.045	0.000	0.000	0.000	0.000
115	A	116	LEU	0	0.035	0.008	49.857	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.873	0.940	49.983	0.036	0.036	0.000	0.000	0.000	0.000
117	A	118	PHE	0	0.052	0.027	46.596	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.084	-0.053	44.190	0.004	0.004	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.068	0.032	42.685	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.034	-0.045	38.187	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.108	0.047	38.432	0.002	0.002	0.000	0.000	0.000	0.000
122	A	123	THR	0	0.001	0.003	36.492	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.803	-0.870	39.144	-0.037	-0.037	0.000	0.000	0.000	0.000
124	A	125	THR	0	-0.059	-0.028	42.067	0.003	0.003	0.000	0.000	0.000	0.000
125	A	126	THR	0	0.048	0.017	39.854	0.004	0.004	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.004	-0.013	40.649	0.004	0.004	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.053	-0.009	44.116	0.004	0.004	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.061	0.031	45.781	0.002	0.002	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.017	-0.014	43.121	0.002	0.002	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.871	0.945	47.191	0.027	0.027	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.010	0.004	50.434	0.002	0.002	0.000	0.000	0.000	0.000
132	A	133	ALA	0	0.074	0.031	50.697	0.001	0.001	0.000	0.000	0.000	0.000
133	A	134	ARG	1	0.813	0.919	47.206	0.022	0.022	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.017	-0.009	53.791	0.001	0.001	0.000	0.000	0.000	0.000
135	A	136	PHE	0	-0.032	-0.016	55.765	0.001	0.001	0.000	0.000	0.000	0.000
136	A	137	THR	0	0.002	-0.018	55.307	0.001	0.001	0.000	0.000	0.000	0.000
137	A	138	GLY	0	-0.022	-0.001	57.803	0.001	0.001	0.000	0.000	0.000	0.000
138	A	139	ARG	1	0.777	0.909	55.056	0.027	0.027	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.930	0.962	52.018	0.007	0.007	0.000	0.000	0.000	0.000
140	A	141	MET	0	-0.020	0.005	49.768	0.000	0.000	0.000	0.000	0.000	0.000
141	A	142	ILE	0	-0.025	-0.003	44.836	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	143	LEU	0	0.001	0.014	44.340	0.002	0.002	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.934	0.960	36.674	0.032	0.032	0.000	0.000	0.000	0.000
144	A	145	PHE	0	0.062	0.017	37.487	0.002	0.002	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.916	-0.942	33.858	-0.038	-0.038	0.000	0.000	0.000	0.000
146	A	147	GLY	0	-0.037	-0.007	32.113	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	176	THR	0	0.040	0.012	43.574	0.000	0.000	0.000	0.000	0.000	0.000
148	A	177	THR	0	0.057	0.003	41.683	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	178	ALA	0	-0.004	0.011	43.844	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	179	ASN	0	-0.045	-0.028	46.948	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	180	THR	0	-0.060	-0.039	41.982	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	181	LEU	0	0.028	0.021	44.314	0.002	0.002	0.000	0.000	0.000	0.000
153	A	182	LEU	0	-0.019	-0.018	38.839	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	183	ILE	0	0.005	0.015	41.221	0.002	0.002	0.000	0.000	0.000	0.000
155	A	184	ARG	1	0.932	0.958	37.585	0.037	0.037	0.000	0.000	0.000	0.000
156	A	185	PRO	0	0.039	0.015	35.173	0.002	0.002	0.000	0.000	0.000	0.000
157	A	186	ASP	-1	-0.753	-0.876	38.345	-0.089	-0.089	0.000	0.000	0.000	0.000
158	A	187	ASP	-1	-0.872	-0.911	40.858	-0.042	-0.042	0.000	0.000	0.000	0.000
159	A	188	ILE	0	-0.015	-0.024	42.627	0.004	0.004	0.000	0.000	0.000	0.000
160	A	189	GLU	-1	-0.805	-0.897	46.006	-0.039	-0.039	0.000	0.000	0.000	0.000
161	A	190	GLY	0	0.036	0.033	45.505	0.003	0.003	0.000	0.000	0.000	0.000
162	A	191	MET	0	-0.069	-0.020	45.440	0.003	0.003	0.000	0.000	0.000	0.000
163	A	192	ARG	1	0.791	0.865	47.121	0.048	0.048	0.000	0.000	0.000	0.000
164	A	193	GLU	-1	-0.834	-0.905	49.859	-0.020	-0.020	0.000	0.000	0.000	0.000
165	A	194	VAL	0	-0.052	-0.025	46.423	0.003	0.003	0.000	0.000	0.000	0.000
166	A	195	PHE	0	-0.006	-0.019	48.744	0.002	0.002	0.000	0.000	0.000	0.000
167	A	196	ALA	0	0.037	0.025	52.538	0.002	0.002	0.000	0.000	0.000	0.000
168	A	197	ASN	0	-0.066	-0.030	52.494	0.004	0.004	0.000	0.000	0.000	0.000
169	A	198	HIS	1	0.824	0.887	50.281	0.018	0.018	0.000	0.000	0.000	0.000
170	A	199	GLY	0	0.079	0.045	53.546	0.000	0.000	0.000	0.000	0.000	0.000
171	A	200	SER	0	-0.019	-0.009	54.518	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	201	ASP	-1	-0.842	-0.930	54.860	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	202	ILE	0	-0.052	-0.008	49.766	0.000	0.000	0.000	0.000	0.000	0.000
174	A	203	ALA	0	0.005	0.011	51.642	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	204	ALA	0	-0.004	-0.015	48.888	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	205	PHE	0	-0.016	0.010	43.276	0.002	0.002	0.000	0.000	0.000	0.000
177	A	206	ILE	0	-0.041	-0.021	41.828	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	207	ALA	0	0.008	0.004	40.555	0.000	0.000	0.000	0.000	0.000	0.000
179	A	208	GLU	-1	-0.783	-0.870	33.974	-0.112	-0.112	0.000	0.000	0.000	0.000
180	A	209	PRO	0	0.014	0.003	38.328	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	210	VAL	0	-0.004	-0.007	33.884	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	211	GLY	0	0.041	0.003	34.385	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	212	SER	0	-0.001	-0.002	31.645	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	213	HIS	0	-0.053	-0.042	28.568	-0.023	-0.023	0.000	0.000	0.000	0.000
185	A	214	PHE	0	0.036	-0.007	29.688	-0.017	-0.017	0.000	0.000	0.000	0.000
186	A	215	GLY	0	-0.008	0.022	31.469	-0.013	-0.013	0.000	0.000	0.000	0.000
187	A	216	VAL	0	-0.057	-0.021	25.801	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	217	THR	0	0.018	0.020	28.268	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	218	PRO	0	-0.050	-0.027	30.500	0.008	0.008	0.000	0.000	0.000	0.000
190	A	219	VAL	0	0.003	0.007	33.617	0.009	0.009	0.000	0.000	0.000	0.000
191	A	220	SER	0	-0.036	-0.032	37.405	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	221	ASP	-1	-0.759	-0.869	40.371	-0.099	-0.099	0.000	0.000	0.000	0.000
193	A	222	SER	0	-0.026	-0.019	43.077	0.003	0.003	0.000	0.000	0.000	0.000
194	A	223	PHE	0	0.034	0.029	41.260	0.004	0.004	0.000	0.000	0.000	0.000
195	A	224	LEU	0	-0.009	-0.004	40.442	0.004	0.004	0.000	0.000	0.000	0.000
196	A	225	ARG	1	0.916	0.951	44.479	0.080	0.080	0.000	0.000	0.000	0.000
197	A	226	GLU	-1	-0.829	-0.905	47.519	-0.047	-0.047	0.000	0.000	0.000	0.000
198	A	227	GLY	0	0.035	0.001	46.994	0.004	0.004	0.000	0.000	0.000	0.000
199	A	228	ALA	0	-0.044	-0.018	48.022	0.003	0.003	0.000	0.000	0.000	0.000
200	A	229	GLU	-1	-0.782	-0.861	49.851	-0.044	-0.044	0.000	0.000	0.000	0.000
201	A	230	LEU	0	-0.028	-0.014	49.765	0.003	0.003	0.000	0.000	0.000	0.000
202	A	231	ALA	0	-0.003	-0.013	50.447	0.003	0.003	0.000	0.000	0.000	0.000
203	A	232	ARG	1	0.836	0.885	52.508	0.046	0.046	0.000	0.000	0.000	0.000
204	A	233	GLN	0	-0.046	-0.017	55.532	0.003	0.003	0.000	0.000	0.000	0.000
205	A	234	TYR	0	0.009	0.010	55.034	0.003	0.003	0.000	0.000	0.000	0.000
206	A	235	GLY	0	-0.024	0.001	57.114	0.002	0.002	0.000	0.000	0.000	0.000
207	A	236	ALA	0	-0.064	-0.014	52.390	0.001	0.001	0.000	0.000	0.000	0.000
208	A	237	LEU	0	-0.033	-0.023	51.773	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	238	PHE	0	0.004	-0.009	44.959	0.000	0.000	0.000	0.000	0.000	0.000
210	A	239	ILE	0	-0.023	-0.025	44.947	0.000	0.000	0.000	0.000	0.000	0.000
211	A	240	LEU	0	0.034	0.019	42.916	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	241	ASP	-1	-0.848	-0.957	39.028	-0.072	-0.072	0.000	0.000	0.000	0.000
213	A	242	GLU	-1	-0.728	-0.832	39.352	-0.097	-0.097	0.000	0.000	0.000	0.000
214	A	243	VAL	0	-0.031	-0.015	36.113	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	244	ILE	0	-0.050	-0.022	31.895	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	245	SER	0	0.046	-0.016	35.999	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	246	GLY	0	0.038	0.018	38.408	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	247	PHE	0	-0.009	-0.012	39.892	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	248	ARG	1	0.793	0.890	32.014	0.175	0.175	0.000	0.000	0.000	0.000
220	A	249	VAL	0	-0.014	-0.016	37.257	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	250	GLY	0	0.040	0.006	39.148	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	251	ASN	0	0.015	-0.003	42.500	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	252	HIS	0	-0.022	-0.003	45.349	0.002	0.002	0.000	0.000	0.000	0.000
224	A	253	GLY	0	0.001	0.006	43.150	0.004	0.004	0.000	0.000	0.000	0.000
225	A	254	MET	0	-0.022	-0.023	39.732	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	255	GLN	0	-0.007	-0.019	43.243	0.004	0.004	0.000	0.000	0.000	0.000
227	A	256	ALA	0	0.013	0.007	46.754	0.003	0.003	0.000	0.000	0.000	0.000
228	A	257	LEU	0	-0.056	-0.024	42.259	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	258	LEU	0	-0.069	-0.041	42.927	0.000	0.000	0.000	0.000	0.000	0.000
230	A	259	ASP	-1	-0.931	-0.943	46.526	-0.063	-0.063	0.000	0.000	0.000	0.000
231	A	260	VAL	0	-0.009	-0.005	48.338	0.004	0.004	0.000	0.000	0.000	0.000
232	A	261	GLN	0	-0.009	-0.014	49.742	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	262	PRO	0	-0.037	-0.004	47.610	0.003	0.003	0.000	0.000	0.000	0.000
234	A	263	ASP	-1	-0.775	-0.849	50.316	-0.042	-0.042	0.000	0.000	0.000	0.000
235	A	264	LEU	0	-0.049	-0.035	48.591	0.002	0.002	0.000	0.000	0.000	0.000
236	A	265	THR	0	0.029	0.025	45.084	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	266	CYS	0	-0.063	-0.017	42.337	0.005	0.005	0.000	0.000	0.000	0.000
238	A	267	LEU	0	0.012	0.010	41.501	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	268	ALA	0	0.056	-0.003	38.188	0.006	0.006	0.000	0.000	0.000	0.000
240	A	269	LYS	1	0.909	0.959	32.297	0.111	0.111	0.000	0.000	0.000	0.000
241	A	270	ALA	0	0.077	0.055	36.736	0.002	0.002	0.000	0.000	0.000	0.000
242	A	271	SER	0	-0.011	0.000	38.138	0.004	0.004	0.000	0.000	0.000	0.000
243	A	272	ALA	0	-0.001	-0.010	39.703	0.007	0.007	0.000	0.000	0.000	0.000
244	A	273	GLY	0	0.032	0.008	39.958	0.001	0.001	0.000	0.000	0.000	0.000
245	A	274	GLY	0	-0.048	-0.015	35.887	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	275	LEU	0	-0.020	0.002	35.714	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	276	PRO	0	-0.039	-0.018	37.151	0.000	0.000	0.000	0.000	0.000	0.000
248	A	277	GLY	0	0.059	0.018	38.679	0.004	0.004	0.000	0.000	0.000	0.000
249	A	278	GLY	0	-0.069	-0.025	40.260	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	279	ILE	0	-0.008	-0.001	42.647	0.004	0.004	0.000	0.000	0.000	0.000
251	A	280	LEU	0	0.008	0.014	45.251	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	281	GLY	0	0.041	-0.009	47.591	0.002	0.002	0.000	0.000	0.000	0.000
253	A	282	GLY	0	0.049	0.034	50.033	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	283	ARG	1	0.802	0.876	52.775	0.038	0.038	0.000	0.000	0.000	0.000
255	A	284	GLU	-1	-0.807	-0.902	56.511	-0.041	-0.041	0.000	0.000	0.000	0.000
256	A	285	ASP	-1	-0.837	-0.906	59.237	-0.034	-0.034	0.000	0.000	0.000	0.000
257	A	286	VAL	0	0.028	0.017	53.633	0.002	0.002	0.000	0.000	0.000	0.000
258	A	287	MET	0	-0.021	0.001	52.127	0.001	0.001	0.000	0.000	0.000	0.000
259	A	288	GLY	0	-0.003	-0.002	56.095	0.001	0.001	0.000	0.000	0.000	0.000
260	A	289	VAL	0	-0.047	-0.019	55.259	0.002	0.002	0.000	0.000	0.000	0.000
261	A	290	LEU	0	0.005	0.016	51.845	0.002	0.002	0.000	0.000	0.000	0.000
262	A	291	SER	0	-0.027	-0.021	56.366	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	292	ARG	1	0.901	0.957	58.272	0.029	0.029	0.000	0.000	0.000	0.000
264	A	293	GLY	0	-0.003	0.018	59.625	0.000	0.000	0.000	0.000	0.000	0.000
265	A	294	SER	0	0.006	0.010	57.979	0.000	0.000	0.000	0.000	0.000	0.000
266	A	304	PHE	0	-0.014	-0.003	45.644	0.001	0.001	0.000	0.000	0.000	0.000
267	A	305	THR	0	-0.045	-0.044	51.097	0.000	0.000	0.000	0.000	0.000	0.000
268	A	306	GLY	0	0.055	0.009	48.454	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	307	ASN	0	0.025	0.030	45.160	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	308	PRO	0	0.052	0.010	46.878	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	309	ILE	0	0.030	0.029	43.035	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	310	THR	0	-0.028	-0.027	41.555	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	311	ALA	0	-0.003	0.008	43.519	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	312	ALA	0	-0.019	-0.005	45.979	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	313	ALA	0	0.022	0.008	40.888	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	314	ALA	0	-0.005	-0.003	42.741	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	315	ILE	0	-0.022	-0.020	43.824	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	316	ALA	0	0.010	0.015	43.716	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	317	ALA	0	-0.006	0.012	40.456	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	318	ILE	0	-0.022	-0.008	42.117	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	319	ASP	-1	-0.805	-0.870	44.508	-0.083	-0.083	0.000	0.000	0.000	0.000
282	A	320	THR	0	-0.027	-0.036	41.509	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	321	ILE	0	-0.061	-0.040	39.505	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	322	LEU	0	-0.047	-0.028	42.454	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	323	GLU	-1	-0.880	-0.897	45.645	-0.096	-0.096	0.000	0.000	0.000	0.000
286	A	324	ASP	-1	-0.945	-0.984	41.388	-0.130	-0.130	0.000	0.000	0.000	0.000
287	A	325	ASP	-1	-0.924	-0.969	41.883	-0.131	-0.131	0.000	0.000	0.000	0.000
288	A	326	VAL	0	0.016	0.016	37.338	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	327	CYS	0	-0.037	-0.018	38.276	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	328	ALA	0	0.035	0.032	38.645	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	329	LYS	1	0.868	0.931	34.522	0.192	0.192	0.000	0.000	0.000	0.000
292	A	330	ILE	0	-0.029	-0.019	33.835	-0.013	-0.013	0.000	0.000	0.000	0.000
293	A	331	ASN	0	-0.042	-0.042	33.682	-0.017	-0.017	0.000	0.000	0.000	0.000
294	A	332	ASP	-1	-0.847	-0.884	34.867	-0.198	-0.198	0.000	0.000	0.000	0.000
295	A	333	LEU	0	0.017	0.001	31.000	-0.012	-0.012	0.000	0.000	0.000	0.000
296	A	334	GLY	0	0.004	0.000	30.205	-0.020	-0.020	0.000	0.000	0.000	0.000
297	A	335	GLN	0	-0.033	-0.028	30.396	-0.009	-0.009	0.000	0.000	0.000	0.000
298	A	336	PHE	0	0.011	0.004	29.138	-0.008	-0.008	0.000	0.000	0.000	0.000
299	A	337	ALA	0	0.011	-0.002	26.442	-0.018	-0.018	0.000	0.000	0.000	0.000
300	A	338	ARG	1	0.766	0.877	26.462	0.188	0.188	0.000	0.000	0.000	0.000
301	A	339	GLU	-1	-0.879	-0.922	27.719	-0.217	-0.217	0.000	0.000	0.000	0.000
302	A	340	ALA	0	0.005	0.000	26.161	-0.009	-0.009	0.000	0.000	0.000	0.000
303	A	341	MET	0	-0.009	0.001	19.627	-0.036	-0.036	0.000	0.000	0.000	0.000
304	A	342	ASN	0	0.007	0.007	23.395	-0.026	-0.026	0.000	0.000	0.000	0.000
305	A	343	HIS	0	0.020	0.000	25.579	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	344	LEU	0	-0.043	-0.009	18.782	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	345	PHE	0	0.005	-0.014	18.755	-0.021	-0.021	0.000	0.000	0.000	0.000
308	A	346	ALA	0	0.001	0.000	22.053	0.003	0.003	0.000	0.000	0.000	0.000
309	A	347	ARG	1	0.832	0.924	21.264	0.464	0.464	0.000	0.000	0.000	0.000
310	A	348	LYS	1	0.778	0.882	15.430	0.760	0.760	0.000	0.000	0.000	0.000
311	A	349	GLY	0	-0.005	0.012	20.065	-0.009	-0.009	0.000	0.000	0.000	0.000
312	A	350	LEU	0	-0.052	-0.031	17.027	0.005	0.005	0.000	0.000	0.000	0.000
313	A	351	ASN	0	-0.015	-0.013	21.157	0.018	0.018	0.000	0.000	0.000	0.000
314	A	352	TRP	0	-0.015	-0.026	15.463	-0.022	-0.022	0.000	0.000	0.000	0.000
315	A	353	LEU	0	0.006	0.029	22.173	0.007	0.007	0.000	0.000	0.000	0.000
316	A	354	ALA	0	-0.006	-0.009	24.208	-0.010	-0.010	0.000	0.000	0.000	0.000
317	A	355	TYR	0	-0.044	-0.037	25.116	0.015	0.015	0.000	0.000	0.000	0.000
318	A	356	GLY	0	0.033	0.000	28.344	-0.011	-0.011	0.000	0.000	0.000	0.000
319	A	357	ARG	1	0.810	0.867	31.101	0.128	0.128	0.000	0.000	0.000	0.000
320	A	358	PHE	0	0.034	0.012	33.480	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	359	SER	0	0.096	0.070	32.861	-0.012	-0.012	0.000	0.000	0.000	0.000
322	A	360	GLY	0	0.040	0.012	29.054	-0.010	-0.010	0.000	0.000	0.000	0.000
323	A	361	PHE	0	-0.039	-0.009	22.248	0.011	0.011	0.000	0.000	0.000	0.000
324	A	362	HIS	1	0.785	0.875	24.413	0.205	0.205	0.000	0.000	0.000	0.000
325	A	363	LEU	0	0.016	0.021	19.387	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	364	MET	0	-0.026	-0.013	22.381	0.015	0.015	0.000	0.000	0.000	0.000
327	A	365	PRO	0	0.003	-0.001	18.343	0.002	0.002	0.000	0.000	0.000	0.000
328	A	366	GLY	0	0.013	0.009	20.849	0.031	0.031	0.000	0.000	0.000	0.000
329	A	367	LEU	0	-0.036	-0.013	23.282	0.028	0.028	0.000	0.000	0.000	0.000
330	A	368	PRO	0	0.044	0.032	25.100	-0.027	-0.027	0.000	0.000	0.000	0.000
331	A	369	PRO	0	0.037	0.021	25.031	0.016	0.016	0.000	0.000	0.000	0.000
332	A	370	ASN	0	-0.030	-0.016	27.102	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	371	THR	0	-0.048	-0.032	29.316	0.020	0.020	0.000	0.000	0.000	0.000
334	A	372	THR	0	0.001	-0.007	31.648	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	373	ASP	-1	-0.812	-0.898	34.502	-0.106	-0.106	0.000	0.000	0.000	0.000
336	A	374	THR	0	0.009	-0.009	31.145	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	375	GLY	0	-0.006	-0.002	32.579	0.001	0.001	0.000	0.000	0.000	0.000
338	A	376	SER	0	0.025	0.020	31.013	0.004	0.004	0.000	0.000	0.000	0.000
339	A	377	ILE	0	-0.019	-0.011	27.674	0.005	0.005	0.000	0.000	0.000	0.000
340	A	378	THR	0	-0.063	-0.028	30.435	0.007	0.007	0.000	0.000	0.000	0.000
341	A	379	ARG	1	0.816	0.885	33.661	0.097	0.097	0.000	0.000	0.000	0.000
342	A	380	ALA	0	-0.057	-0.025	30.265	0.008	0.008	0.000	0.000	0.000	0.000
343	A	381	GLU	-1	-0.834	-0.901	30.376	-0.079	-0.079	0.000	0.000	0.000	0.000
344	A	382	VAL	0	-0.045	-0.015	24.912	0.002	0.002	0.000	0.000	0.000	0.000
345	A	383	ALA	0	0.015	0.011	23.715	0.008	0.008	0.000	0.000	0.000	0.000
346	A	384	ARG	1	0.948	0.968	21.605	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	385	PRO	0	0.085	0.048	17.921	0.011	0.011	0.000	0.000	0.000	0.000
348	A	386	ASP	-1	-0.717	-0.863	12.835	-0.101	-0.101	0.000	0.000	0.000	0.000
349	A	387	VAL	0	-0.057	-0.038	14.082	-0.070	-0.070	0.000	0.000	0.000	0.000
350	A	388	LYS	1	0.840	0.900	8.698	-0.587	-0.587	0.000	0.000	0.000	0.000
351	A	389	MET	0	0.021	0.036	9.874	-0.215	-0.215	0.000	0.000	0.000	0.000
352	A	390	ILE	0	-0.001	-0.002	11.459	-0.141	-0.141	0.000	0.000	0.000	0.000
353	A	391	ALA	0	-0.010	-0.005	10.522	-0.065	-0.065	0.000	0.000	0.000	0.000
354	A	392	ALA	0	0.011	-0.003	7.370	-0.127	-0.127	0.000	0.000	0.000	0.000
355	A	393	MET	0	0.040	0.025	8.637	-0.295	-0.295	0.000	0.000	0.000	0.000
356	A	394	ARG	1	0.808	0.896	11.807	0.431	0.431	0.000	0.000	0.000	0.000
357	A	395	MET	0	-0.021	0.000	6.906	0.085	0.085	0.000	0.000	0.000	0.000
358	A	396	ALA	0	0.012	0.012	8.211	-0.216	-0.216	0.000	0.000	0.000	0.000
359	A	397	LEU	0	-0.003	-0.002	9.440	0.063	0.063	0.000	0.000	0.000	0.000
360	A	398	ILE	0	0.032	0.029	12.407	0.042	0.042	0.000	0.000	0.000	0.000
361	A	399	LEU	0	-0.065	-0.037	6.653	-0.006	-0.006	0.000	0.000	0.000	0.000
362	A	400	GLU	-1	-0.920	-0.963	9.951	-1.924	-1.924	0.000	0.000	0.000	0.000
363	A	401	GLY	0	-0.023	0.009	12.911	0.157	0.157	0.000	0.000	0.000	0.000
364	A	402	VAL	0	-0.036	-0.020	15.700	0.134	0.134	0.000	0.000	0.000	0.000
365	A	403	ASP	-1	-0.773	-0.887	16.304	-0.564	-0.564	0.000	0.000	0.000	0.000
366	A	404	ILE	0	-0.011	-0.006	17.847	0.050	0.050	0.000	0.000	0.000	0.000
367	A	405	GLY	0	0.050	0.015	19.467	0.005	0.005	0.000	0.000	0.000	0.000
368	A	406	GLY	0	-0.026	-0.042	20.477	-0.022	-0.022	0.000	0.000	0.000	0.000
369	A	407	ARG	1	0.787	0.864	16.622	0.194	0.194	0.000	0.000	0.000	0.000
370	A	408	GLY	0	0.084	0.055	18.829	-0.028	-0.028	0.000	0.000	0.000	0.000
371	A	409	SER	0	-0.078	-0.046	19.754	0.057	0.057	0.000	0.000	0.000	0.000
372	A	410	VAL	0	0.000	0.013	22.721	-0.022	-0.022	0.000	0.000	0.000	0.000
373	A	411	PHE	0	-0.057	-0.024	25.161	0.028	0.028	0.000	0.000	0.000	0.000
374	A	412	LEU	0	0.001	0.013	27.782	-0.012	-0.012	0.000	0.000	0.000	0.000
375	A	413	SER	0	0.006	-0.010	29.897	0.021	0.021	0.000	0.000	0.000	0.000
376	A	414	ALA	0	0.047	0.004	32.361	-0.007	-0.007	0.000	0.000	0.000	0.000
377	A	415	GLN	0	-0.068	-0.028	32.351	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	416	HIS	0	0.003	0.019	26.113	0.009	0.009	0.000	0.000	0.000	0.000
379	A	417	GLU	-1	-0.825	-0.917	29.649	-0.195	-0.195	0.000	0.000	0.000	0.000
380	A	418	ARG	1	0.812	0.886	29.156	0.198	0.198	0.000	0.000	0.000	0.000
381	A	419	GLU	-1	-0.825	-0.903	27.046	-0.332	-0.332	0.000	0.000	0.000	0.000
382	A	420	HIS	0	0.002	-0.004	25.060	-0.034	-0.034	0.000	0.000	0.000	0.000
383	A	421	VAL	0	0.003	0.014	23.927	-0.040	-0.040	0.000	0.000	0.000	0.000
384	A	422	GLU	-1	-0.869	-0.949	23.941	-0.344	-0.344	0.000	0.000	0.000	0.000
385	A	423	HIS	0	0.026	0.028	18.295	-0.037	-0.037	0.000	0.000	0.000	0.000
386	A	424	LEU	0	-0.002	0.010	19.144	-0.070	-0.070	0.000	0.000	0.000	0.000
387	A	425	VAL	0	0.021	-0.009	19.100	-0.066	-0.066	0.000	0.000	0.000	0.000
388	A	426	THR	0	-0.030	-0.027	18.727	-0.030	-0.030	0.000	0.000	0.000	0.000
389	A	427	THR	0	-0.040	-0.022	14.754	-0.096	-0.096	0.000	0.000	0.000	0.000
390	A	428	PHE	0	0.006	-0.032	14.670	-0.140	-0.140	0.000	0.000	0.000	0.000
391	A	429	ASP	-1	-0.803	-0.879	15.276	-0.677	-0.677	0.000	0.000	0.000	0.000
392	A	430	ARG	1	0.901	0.947	7.724	2.012	2.012	0.000	0.000	0.000	0.000
393	A	431	VAL	0	-0.003	-0.010	10.673	-0.243	-0.243	0.000	0.000	0.000	0.000
394	A	432	LEU	0	-0.013	-0.015	10.742	-0.134	-0.134	0.000	0.000	0.000	0.000
395	A	433	ASP	-1	-0.832	-0.898	11.643	-0.915	-0.915	0.000	0.000	0.000	0.000
396	A	434	ARG	1	0.817	0.913	3.120	6.570	6.906	0.029	-0.085	-0.280	0.000
397	A	435	LEU	0	-0.026	-0.020	7.088	-0.261	-0.261	0.000	0.000	0.000	0.000
398	A	436	ALA	0	-0.005	0.001	9.549	0.213	0.213	0.000	0.000	0.000	0.000
399	A	437	ASP	-1	-0.843	-0.914	6.391	-1.862	-1.862	0.000	0.000	0.000	0.000
400	A	438	GLU	-1	-0.863	-0.933	2.378	-14.922	-11.141	3.183	-3.905	-3.058	-0.040
401	A	439	ASN	0	-0.086	-0.052	6.767	0.495	0.495	0.000	0.000	0.000	0.000
402	A	440	LEU	0	0.002	0.013	6.811	0.183	0.183	0.000	0.000	0.000	0.000
403	A	441	LEU	0	-0.040	-0.005	10.886	0.091	0.091	0.000	0.000	0.000	0.000
404	A	442	SER	0	-0.023	-0.030	14.236	0.098	0.098	0.000	0.000	0.000	0.000
405	A	443	TRP	0	0.012	0.006	14.272	0.024	0.024	0.000	0.000	0.000	0.000
406	A	444	GLN	0	-0.009	0.012	20.459	0.023	0.023	0.000	0.000	0.000	0.000
407	A	445	GLY	0	0.025	0.019	23.108	-0.010	-0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)