FMO DATABASE

FMODB ID: QN1MY

Calculation Name: 3CB6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CB6

Chain ID: A

ChEMBL ID:

UniProt ID: O94267

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	441
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8055934.43708
FMO2-HF: Nuclear repulsion	7882963.86425
FMO2-HF: Total energy	-172970.57283
FMO2-MP2: Total energy	-173479.629012

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:GLY)

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.537	0.781	-0.003	-0.764	-0.55	0.003

Interaction energy analysis for fragmet #1(A:-1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.013

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	1	MET	0	-0.044	-0.019	3.845	-1.176	0.142	-0.003	-0.764	-0.550	0.003
4	A	2	ALA	0	0.027	0.016	6.682	0.307	0.307	0.000	0.000	0.000	0.000
5	A	3	GLU	-1	-0.859	-0.929	8.414	-0.694	-0.694	0.000	0.000	0.000	0.000
6	A	4	TYR	0	-0.050	-0.035	7.428	0.207	0.207	0.000	0.000	0.000	0.000
7	A	5	GLU	-1	-0.808	-0.888	13.985	-0.271	-0.271	0.000	0.000	0.000	0.000
8	A	6	ILE	0	-0.040	-0.024	15.146	0.057	0.057	0.000	0.000	0.000	0.000
9	A	7	ASP	-1	-0.789	-0.881	18.938	-0.180	-0.180	0.000	0.000	0.000	0.000
10	A	8	GLU	-1	-0.783	-0.879	22.735	-0.224	-0.224	0.000	0.000	0.000	0.000
11	A	9	ILE	0	-0.035	-0.014	24.941	0.021	0.021	0.000	0.000	0.000	0.000
12	A	10	THR	0	-0.016	-0.039	24.984	0.024	0.024	0.000	0.000	0.000	0.000
13	A	11	PHE	0	0.042	0.028	22.858	0.016	0.016	0.000	0.000	0.000	0.000
14	A	12	HIS	0	0.004	-0.008	25.464	0.028	0.028	0.000	0.000	0.000	0.000
15	A	13	LYS	1	0.818	0.922	28.376	0.115	0.115	0.000	0.000	0.000	0.000
16	A	14	ARG	1	0.809	0.892	24.014	0.101	0.101	0.000	0.000	0.000	0.000
17	A	15	LEU	0	0.027	0.019	27.437	0.013	0.013	0.000	0.000	0.000	0.000
18	A	16	GLY	0	0.035	0.011	29.491	0.008	0.008	0.000	0.000	0.000	0.000
19	A	17	ILE	0	-0.041	-0.001	31.973	0.008	0.008	0.000	0.000	0.000	0.000
20	A	18	LEU	0	0.022	0.005	28.699	0.007	0.007	0.000	0.000	0.000	0.000
21	A	19	LEU	0	-0.018	-0.017	32.069	0.008	0.008	0.000	0.000	0.000	0.000
22	A	20	THR	0	-0.068	-0.046	34.506	0.004	0.004	0.000	0.000	0.000	0.000
23	A	21	SER	0	-0.055	-0.049	35.849	0.005	0.005	0.000	0.000	0.000	0.000
24	A	22	TRP	0	-0.061	-0.038	32.789	0.002	0.002	0.000	0.000	0.000	0.000
25	A	23	LYS	1	0.889	0.954	36.770	0.053	0.053	0.000	0.000	0.000	0.000
26	A	24	ASN	0	-0.025	0.004	40.350	0.003	0.003	0.000	0.000	0.000	0.000
27	A	25	GLU	-1	-0.902	-0.953	42.346	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	26	GLU	-1	-0.802	-0.891	44.598	0.001	0.001	0.000	0.000	0.000	0.000
29	A	27	ASP	-1	-0.736	-0.828	39.235	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	28	GLY	0	0.018	0.004	39.508	0.003	0.003	0.000	0.000	0.000	0.000
31	A	29	LYS	1	0.872	0.937	40.476	0.005	0.005	0.000	0.000	0.000	0.000
32	A	30	THR	0	-0.086	-0.055	42.184	0.004	0.004	0.000	0.000	0.000	0.000
33	A	31	LEU	0	-0.102	-0.047	37.242	0.004	0.004	0.000	0.000	0.000	0.000
34	A	32	PHE	0	0.005	-0.004	32.880	0.002	0.002	0.000	0.000	0.000	0.000
35	A	33	GLN	0	-0.011	0.003	37.197	0.001	0.001	0.000	0.000	0.000	0.000
36	A	34	ASP	-1	-0.857	-0.935	40.152	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	35	CYS	0	-0.110	-0.032	35.802	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	36	ASP	-1	-0.762	-0.895	37.517	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	37	SER	0	-0.028	-0.022	32.362	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	38	ILE	0	-0.007	-0.005	29.188	0.007	0.007	0.000	0.000	0.000	0.000
41	A	39	LEU	0	-0.014	0.010	26.807	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	40	VAL	0	-0.017	-0.004	22.911	0.010	0.010	0.000	0.000	0.000	0.000
43	A	41	THR	0	-0.008	-0.011	21.604	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	42	VAL	0	0.023	0.023	16.104	0.018	0.018	0.000	0.000	0.000	0.000
45	A	43	GLY	0	0.011	0.021	17.387	-0.024	-0.024	0.000	0.000	0.000	0.000
46	A	44	ALA	0	-0.033	-0.038	13.808	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	45	HIS	1	0.794	0.864	10.913	-0.596	-0.596	0.000	0.000	0.000	0.000
48	A	46	ASP	-1	-0.816	-0.897	13.250	0.512	0.512	0.000	0.000	0.000	0.000
49	A	47	ASP	-1	-0.839	-0.900	11.963	0.780	0.780	0.000	0.000	0.000	0.000
50	A	48	THR	0	-0.068	-0.048	14.922	-0.058	-0.058	0.000	0.000	0.000	0.000
51	A	49	ASN	0	-0.076	-0.039	18.014	-0.072	-0.072	0.000	0.000	0.000	0.000
52	A	50	PRO	0	0.046	0.021	17.591	-0.026	-0.026	0.000	0.000	0.000	0.000
53	A	51	TYR	0	-0.078	-0.067	18.831	-0.045	-0.045	0.000	0.000	0.000	0.000
54	A	52	GLN	0	0.038	0.035	20.313	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	53	LYS	1	0.820	0.882	22.873	-0.056	-0.056	0.000	0.000	0.000	0.000
56	A	54	SER	0	-0.024	-0.048	21.654	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	55	THR	0	-0.016	-0.015	17.642	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	56	ALA	0	-0.001	0.006	19.795	-0.026	-0.026	0.000	0.000	0.000	0.000
59	A	57	LEU	0	0.015	0.005	22.523	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	58	HIS	0	-0.022	-0.008	17.858	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	59	THR	0	0.010	-0.002	18.444	-0.029	-0.029	0.000	0.000	0.000	0.000
62	A	60	TRP	0	-0.042	-0.018	19.522	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	61	LEU	0	-0.037	-0.012	22.611	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	62	LEU	0	-0.015	-0.018	18.006	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	63	GLY	0	0.031	0.027	18.176	-0.044	-0.044	0.000	0.000	0.000	0.000
66	A	64	TYR	0	0.026	0.009	12.873	0.027	0.027	0.000	0.000	0.000	0.000
67	A	65	GLU	-1	-0.784	-0.872	13.843	0.207	0.207	0.000	0.000	0.000	0.000
68	A	66	PHE	0	0.005	-0.012	13.363	-0.072	-0.072	0.000	0.000	0.000	0.000
69	A	67	PRO	0	0.021	0.022	10.878	0.016	0.016	0.000	0.000	0.000	0.000
70	A	68	SER	0	-0.122	-0.064	13.531	-0.058	-0.058	0.000	0.000	0.000	0.000
71	A	69	THR	0	-0.088	-0.046	15.489	-0.054	-0.054	0.000	0.000	0.000	0.000
72	A	70	LEU	0	0.000	0.006	18.056	0.032	0.032	0.000	0.000	0.000	0.000
73	A	71	ILE	0	-0.022	-0.010	20.973	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	72	LEU	0	0.000	0.003	24.111	0.016	0.016	0.000	0.000	0.000	0.000
75	A	73	LEU	0	0.029	0.020	27.432	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	74	GLU	-1	-0.762	-0.881	29.495	-0.043	-0.043	0.000	0.000	0.000	0.000
77	A	75	LYS	1	0.871	0.935	33.075	0.014	0.014	0.000	0.000	0.000	0.000
78	A	76	HIS	0	0.001	-0.008	34.669	0.005	0.005	0.000	0.000	0.000	0.000
79	A	77	ARG	1	0.787	0.887	30.298	0.060	0.060	0.000	0.000	0.000	0.000
80	A	78	ILE	0	0.009	0.009	24.733	0.009	0.009	0.000	0.000	0.000	0.000
81	A	79	THR	0	-0.007	0.014	26.099	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	80	ILE	0	-0.016	-0.014	20.263	0.010	0.010	0.000	0.000	0.000	0.000
83	A	81	LEU	0	0.001	0.018	20.782	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	82	THR	0	0.059	0.006	16.175	0.013	0.013	0.000	0.000	0.000	0.000
85	A	83	SER	0	-0.014	0.005	13.830	-0.024	-0.024	0.000	0.000	0.000	0.000
86	A	84	VAL	0	0.061	0.005	15.790	-0.038	-0.038	0.000	0.000	0.000	0.000
87	A	85	ASN	0	-0.037	-0.024	10.758	0.028	0.028	0.000	0.000	0.000	0.000
88	A	86	LYS	1	0.916	0.961	10.443	0.127	0.127	0.000	0.000	0.000	0.000
89	A	87	ALA	0	0.033	0.010	13.584	0.007	0.007	0.000	0.000	0.000	0.000
90	A	88	ASN	0	-0.052	-0.025	14.680	0.089	0.089	0.000	0.000	0.000	0.000
91	A	89	MET	0	-0.001	0.016	12.878	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	90	LEU	0	-0.017	-0.009	16.227	0.040	0.040	0.000	0.000	0.000	0.000
93	A	91	THR	0	-0.011	-0.016	19.432	0.022	0.022	0.000	0.000	0.000	0.000
94	A	92	LYS	1	0.890	0.935	19.687	0.342	0.342	0.000	0.000	0.000	0.000
95	A	93	LEU	0	-0.006	0.006	20.830	0.019	0.019	0.000	0.000	0.000	0.000
96	A	94	ALA	0	-0.025	-0.010	24.736	0.021	0.021	0.000	0.000	0.000	0.000
97	A	95	GLU	-1	-0.955	-0.966	25.859	-0.214	-0.214	0.000	0.000	0.000	0.000
98	A	96	THR	0	-0.046	-0.027	26.846	0.007	0.007	0.000	0.000	0.000	0.000
99	A	97	LYS	1	0.941	0.954	29.293	0.133	0.133	0.000	0.000	0.000	0.000
100	A	98	GLY	0	-0.037	-0.012	32.016	0.009	0.009	0.000	0.000	0.000	0.000
101	A	99	ALA	0	0.016	0.010	31.056	0.002	0.002	0.000	0.000	0.000	0.000
102	A	100	ALA	0	-0.003	-0.001	31.167	0.009	0.009	0.000	0.000	0.000	0.000
103	A	101	ALA	0	-0.070	-0.033	30.252	0.010	0.010	0.000	0.000	0.000	0.000
104	A	102	ASP	-1	-0.828	-0.926	31.007	-0.112	-0.112	0.000	0.000	0.000	0.000
105	A	103	VAL	0	-0.019	-0.019	24.846	0.004	0.004	0.000	0.000	0.000	0.000
106	A	104	ASN	0	0.025	0.013	26.624	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	105	ILE	0	-0.012	-0.006	20.839	0.005	0.005	0.000	0.000	0.000	0.000
108	A	106	LEU	0	0.006	0.014	23.564	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	107	LYS	1	0.927	0.958	19.949	0.274	0.274	0.000	0.000	0.000	0.000
110	A	108	ARG	1	0.871	0.914	18.227	0.020	0.020	0.000	0.000	0.000	0.000
111	A	109	THR	0	-0.011	-0.021	18.239	-0.044	-0.044	0.000	0.000	0.000	0.000
112	A	110	LYS	1	0.954	0.969	16.322	0.227	0.227	0.000	0.000	0.000	0.000
113	A	111	ASP	-1	-0.852	-0.898	19.604	-0.040	-0.040	0.000	0.000	0.000	0.000
114	A	112	ALA	0	0.016	-0.008	23.239	0.001	0.001	0.000	0.000	0.000	0.000
115	A	113	GLU	-1	-0.786	-0.865	24.082	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	114	GLU	-1	-0.891	-0.960	25.362	-0.075	-0.075	0.000	0.000	0.000	0.000
117	A	115	ASN	0	-0.042	-0.042	20.023	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	116	LYS	1	0.809	0.894	23.631	0.009	0.009	0.000	0.000	0.000	0.000
119	A	117	LYS	1	0.873	0.942	26.595	0.035	0.035	0.000	0.000	0.000	0.000
120	A	118	LEU	0	-0.013	-0.001	22.735	0.000	0.000	0.000	0.000	0.000	0.000
121	A	119	PHE	0	0.007	-0.009	21.561	0.000	0.000	0.000	0.000	0.000	0.000
122	A	120	GLU	-1	-0.807	-0.915	27.093	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	121	LYS	1	0.828	0.890	29.218	0.053	0.053	0.000	0.000	0.000	0.000
124	A	122	ILE	0	-0.009	0.013	26.199	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	123	ILE	0	0.000	0.007	29.882	0.003	0.003	0.000	0.000	0.000	0.000
126	A	124	GLU	-1	-0.857	-0.906	32.909	-0.043	-0.043	0.000	0.000	0.000	0.000
127	A	125	TYR	0	0.023	-0.003	29.261	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	126	ILE	0	0.027	0.018	30.960	0.001	0.001	0.000	0.000	0.000	0.000
129	A	127	ARG	1	0.796	0.862	34.977	0.003	0.003	0.000	0.000	0.000	0.000
130	A	128	ALA	0	-0.016	0.012	37.555	0.001	0.001	0.000	0.000	0.000	0.000
131	A	129	THR	0	-0.049	-0.015	36.187	0.001	0.001	0.000	0.000	0.000	0.000
132	A	130	ASN	0	-0.037	-0.019	39.390	0.006	0.006	0.000	0.000	0.000	0.000
133	A	131	LYS	1	0.867	0.928	38.922	0.011	0.011	0.000	0.000	0.000	0.000
134	A	132	LYS	1	0.832	0.918	38.637	0.005	0.005	0.000	0.000	0.000	0.000
135	A	133	VAL	0	-0.016	-0.009	32.397	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	134	GLY	0	0.033	0.012	33.345	0.006	0.006	0.000	0.000	0.000	0.000
137	A	135	VAL	0	-0.007	-0.008	29.934	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	136	PHE	0	0.061	0.018	25.829	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	137	PRO	0	0.014	0.016	28.225	0.011	0.011	0.000	0.000	0.000	0.000
140	A	138	LYS	1	0.930	0.960	29.050	-0.088	-0.088	0.000	0.000	0.000	0.000
141	A	139	ASP	-1	-0.731	-0.824	24.093	0.097	0.097	0.000	0.000	0.000	0.000
142	A	140	LYS	1	0.808	0.884	23.441	-0.134	-0.134	0.000	0.000	0.000	0.000
143	A	141	THR	0	0.063	0.029	20.382	0.019	0.019	0.000	0.000	0.000	0.000
144	A	142	GLN	0	0.046	0.024	18.154	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	143	GLY	0	0.054	0.031	17.416	0.020	0.020	0.000	0.000	0.000	0.000
146	A	144	LYS	1	0.945	0.964	16.563	-0.264	-0.264	0.000	0.000	0.000	0.000
147	A	145	PHE	0	0.063	0.037	17.056	-0.023	-0.023	0.000	0.000	0.000	0.000
148	A	146	ILE	0	0.009	0.017	18.946	-0.023	-0.023	0.000	0.000	0.000	0.000
149	A	147	ASN	0	0.024	0.010	21.473	0.005	0.005	0.000	0.000	0.000	0.000
150	A	148	GLU	-1	-0.840	-0.886	19.864	0.040	0.040	0.000	0.000	0.000	0.000
151	A	149	TRP	0	0.013	0.013	23.217	-0.019	-0.019	0.000	0.000	0.000	0.000
152	A	150	ASP	-1	-0.836	-0.933	25.015	0.088	0.088	0.000	0.000	0.000	0.000
153	A	151	SER	0	-0.069	-0.054	26.768	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	152	ILE	0	-0.070	-0.029	27.229	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	153	PHE	0	0.013	-0.002	29.123	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	154	GLU	-1	-0.787	-0.887	30.227	0.063	0.063	0.000	0.000	0.000	0.000
157	A	155	PRO	0	-0.076	-0.040	32.379	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	156	VAL	0	0.000	0.001	33.826	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	157	LYS	1	0.809	0.903	32.365	-0.064	-0.064	0.000	0.000	0.000	0.000
160	A	158	SER	0	0.004	-0.004	35.613	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	159	GLU	-1	-0.843	-0.870	38.439	0.005	0.005	0.000	0.000	0.000	0.000
162	A	160	PHE	0	-0.040	-0.027	34.522	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	161	ASN	0	-0.013	-0.005	38.578	0.007	0.007	0.000	0.000	0.000	0.000
164	A	162	LEU	0	0.002	0.005	32.587	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	163	VAL	0	-0.002	0.007	35.643	0.003	0.003	0.000	0.000	0.000	0.000
166	A	164	ASP	-1	-0.828	-0.899	33.174	0.040	0.040	0.000	0.000	0.000	0.000
167	A	165	ALA	0	0.071	0.042	32.097	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	166	SER	0	-0.074	-0.075	30.880	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	167	LEU	0	-0.046	-0.030	31.883	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	168	GLY	0	0.065	0.043	34.556	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	169	LEU	0	0.022	0.014	26.256	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	170	ALA	0	-0.016	-0.012	30.744	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	171	LYS	1	0.785	0.877	32.041	0.010	0.010	0.000	0.000	0.000	0.000
174	A	172	CYS	0	-0.074	-0.028	30.977	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	173	LEU	0	0.040	0.020	26.135	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	174	ALA	0	-0.016	0.005	29.946	0.000	0.000	0.000	0.000	0.000	0.000
177	A	175	ILE	0	-0.086	-0.050	33.007	0.002	0.002	0.000	0.000	0.000	0.000
178	A	176	LYS	1	0.807	0.911	28.607	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	177	ASP	-1	-0.764	-0.883	28.837	-0.087	-0.087	0.000	0.000	0.000	0.000
180	A	178	GLU	-1	-0.933	-0.978	30.380	-0.073	-0.073	0.000	0.000	0.000	0.000
181	A	179	GLN	0	0.007	0.005	24.673	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	180	GLU	-1	-0.771	-0.861	26.121	-0.052	-0.052	0.000	0.000	0.000	0.000
183	A	181	LEU	0	-0.027	-0.016	27.195	0.011	0.011	0.000	0.000	0.000	0.000
184	A	182	ALA	0	-0.023	-0.006	27.483	0.008	0.008	0.000	0.000	0.000	0.000
185	A	183	ASN	0	0.011	0.014	22.667	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	184	ILE	0	0.040	0.023	24.858	0.011	0.011	0.000	0.000	0.000	0.000
187	A	185	LYS	1	0.931	0.983	26.883	0.040	0.040	0.000	0.000	0.000	0.000
188	A	186	GLY	0	0.006	0.000	25.277	0.005	0.005	0.000	0.000	0.000	0.000
189	A	187	ALA	0	0.040	0.012	23.353	0.006	0.006	0.000	0.000	0.000	0.000
190	A	188	SER	0	-0.052	-0.059	24.573	0.014	0.014	0.000	0.000	0.000	0.000
191	A	189	ARG	1	0.755	0.827	27.695	0.043	0.043	0.000	0.000	0.000	0.000
192	A	190	VAL	0	0.031	0.025	22.516	0.002	0.002	0.000	0.000	0.000	0.000
193	A	191	SER	0	-0.001	0.010	25.821	0.015	0.015	0.000	0.000	0.000	0.000
194	A	192	VAL	0	0.004	-0.002	27.327	0.006	0.006	0.000	0.000	0.000	0.000
195	A	193	ALA	0	-0.011	0.014	27.896	0.002	0.002	0.000	0.000	0.000	0.000
196	A	194	VAL	0	0.024	0.011	24.768	0.001	0.001	0.000	0.000	0.000	0.000
197	A	195	MET	0	-0.015	-0.004	28.211	0.005	0.005	0.000	0.000	0.000	0.000
198	A	196	SER	0	-0.060	-0.058	31.281	0.000	0.000	0.000	0.000	0.000	0.000
199	A	197	LYS	1	0.870	0.929	31.150	-0.031	-0.031	0.000	0.000	0.000	0.000
200	A	198	TYR	0	0.021	0.008	27.441	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	199	PHE	0	0.049	0.020	30.528	0.003	0.003	0.000	0.000	0.000	0.000
202	A	200	VAL	0	0.004	0.003	31.894	0.001	0.001	0.000	0.000	0.000	0.000
203	A	201	ASP	-1	-0.888	-0.924	33.857	0.049	0.049	0.000	0.000	0.000	0.000
204	A	202	GLU	-1	-0.754	-0.833	30.763	0.099	0.099	0.000	0.000	0.000	0.000
205	A	203	LEU	0	-0.021	-0.003	34.163	0.001	0.001	0.000	0.000	0.000	0.000
206	A	204	SER	0	-0.047	-0.048	36.140	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	205	THR	0	-0.017	-0.015	37.022	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	206	TYR	0	-0.080	-0.096	31.901	0.004	0.004	0.000	0.000	0.000	0.000
209	A	207	ILE	0	-0.047	-0.013	38.263	0.001	0.001	0.000	0.000	0.000	0.000
210	A	208	ASP	-1	-0.910	-0.946	41.355	0.049	0.049	0.000	0.000	0.000	0.000
211	A	209	GLN	0	-0.032	-0.027	38.836	0.003	0.003	0.000	0.000	0.000	0.000
212	A	210	GLY	0	-0.001	0.010	42.408	0.002	0.002	0.000	0.000	0.000	0.000
213	A	211	LYS	1	0.884	0.965	33.357	-0.102	-0.102	0.000	0.000	0.000	0.000
214	A	212	LYS	1	0.765	0.880	38.441	-0.091	-0.091	0.000	0.000	0.000	0.000
215	A	213	ILE	0	0.007	0.000	30.822	0.004	0.004	0.000	0.000	0.000	0.000
216	A	214	THR	0	-0.031	-0.006	31.418	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	215	HIS	0	0.036	0.033	32.298	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	216	SER	0	0.041	-0.001	28.575	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	217	LYS	1	0.873	0.927	25.081	-0.230	-0.230	0.000	0.000	0.000	0.000
220	A	218	PHE	0	-0.004	-0.008	27.803	0.003	0.003	0.000	0.000	0.000	0.000
221	A	219	SER	0	-0.032	-0.035	26.567	0.004	0.004	0.000	0.000	0.000	0.000
222	A	220	ASP	-1	-0.807	-0.906	23.494	0.257	0.257	0.000	0.000	0.000	0.000
223	A	221	GLN	0	-0.086	-0.031	23.013	0.008	0.008	0.000	0.000	0.000	0.000
224	A	222	MET	0	0.015	0.009	24.089	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	223	GLU	-1	-0.809	-0.887	19.604	0.267	0.267	0.000	0.000	0.000	0.000
226	A	224	SER	0	-0.039	-0.029	19.185	0.003	0.003	0.000	0.000	0.000	0.000
227	A	225	LEU	0	-0.027	-0.005	19.843	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	226	ILE	0	-0.035	-0.026	16.210	-0.031	-0.031	0.000	0.000	0.000	0.000
229	A	227	ASP	-1	-0.901	-0.941	14.776	0.348	0.348	0.000	0.000	0.000	0.000
230	A	228	ASN	0	-0.046	-0.020	16.652	-0.039	-0.039	0.000	0.000	0.000	0.000
231	A	229	GLU	-1	-0.820	-0.912	16.735	-0.086	-0.086	0.000	0.000	0.000	0.000
232	A	230	ALA	0	0.018	0.009	19.281	-0.016	-0.016	0.000	0.000	0.000	0.000
233	A	231	PHE	0	-0.005	0.002	22.633	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	232	PHE	0	0.042	0.014	19.776	-0.016	-0.016	0.000	0.000	0.000	0.000
235	A	233	GLN	0	-0.059	-0.027	19.751	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	234	THR	0	-0.014	0.000	24.636	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	235	LYS	1	0.880	0.919	27.202	0.050	0.050	0.000	0.000	0.000	0.000
238	A	236	SER	0	-0.036	-0.019	30.861	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	237	LEU	0	0.047	0.025	26.586	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	238	LYS	1	0.804	0.914	30.040	0.012	0.012	0.000	0.000	0.000	0.000
241	A	239	LEU	0	0.059	0.036	24.847	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	240	GLY	0	-0.024	-0.006	24.467	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	241	ASP	-1	-0.799	-0.856	24.659	-0.072	-0.072	0.000	0.000	0.000	0.000
244	A	242	ILE	0	-0.059	-0.023	20.493	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	243	ASP	-1	-0.799	-0.912	16.629	-0.247	-0.247	0.000	0.000	0.000	0.000
246	A	244	LEU	0	-0.003	-0.023	16.606	0.012	0.012	0.000	0.000	0.000	0.000
247	A	245	ASP	-1	-0.877	-0.921	11.750	-0.339	-0.339	0.000	0.000	0.000	0.000
248	A	246	GLN	0	-0.085	-0.037	12.565	0.024	0.024	0.000	0.000	0.000	0.000
249	A	247	LEU	0	-0.031	-0.013	15.209	0.015	0.015	0.000	0.000	0.000	0.000
250	A	248	GLU	-1	-0.809	-0.895	14.881	0.163	0.163	0.000	0.000	0.000	0.000
251	A	249	TRP	0	0.005	-0.004	17.006	-0.055	-0.055	0.000	0.000	0.000	0.000
252	A	250	CYS	0	-0.133	-0.055	19.349	0.004	0.004	0.000	0.000	0.000	0.000
253	A	251	TYR	0	-0.055	-0.047	22.062	0.009	0.009	0.000	0.000	0.000	0.000
254	A	252	THR	0	0.017	0.000	21.903	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	253	PRO	0	-0.047	-0.010	23.374	-0.019	-0.019	0.000	0.000	0.000	0.000
256	A	254	ILE	0	0.012	0.032	26.536	0.004	0.004	0.000	0.000	0.000	0.000
257	A	255	ILE	0	-0.019	-0.013	29.503	-0.012	-0.012	0.000	0.000	0.000	0.000
258	A	256	GLN	0	0.008	-0.010	32.577	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	257	SER	0	0.006	-0.024	36.151	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	258	GLY	0	0.041	0.021	39.428	0.004	0.004	0.000	0.000	0.000	0.000
261	A	259	GLY	0	-0.006	-0.014	42.478	0.002	0.002	0.000	0.000	0.000	0.000
262	A	260	SER	0	-0.099	-0.037	38.089	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	261	TYR	0	-0.022	-0.027	38.603	0.001	0.001	0.000	0.000	0.000	0.000
264	A	262	ASP	-1	-0.816	-0.892	36.042	0.101	0.101	0.000	0.000	0.000	0.000
265	A	263	LEU	0	0.023	0.022	36.407	0.002	0.002	0.000	0.000	0.000	0.000
266	A	264	LYS	1	0.778	0.876	35.043	-0.105	-0.105	0.000	0.000	0.000	0.000
267	A	265	PRO	0	-0.003	-0.011	30.827	0.004	0.004	0.000	0.000	0.000	0.000
268	A	266	SER	0	-0.014	-0.014	29.977	0.004	0.004	0.000	0.000	0.000	0.000
269	A	267	ALA	0	-0.032	0.000	31.200	0.008	0.008	0.000	0.000	0.000	0.000
270	A	268	ILE	0	0.026	0.007	27.080	0.008	0.008	0.000	0.000	0.000	0.000
271	A	269	THR	0	-0.023	-0.003	28.496	-0.014	-0.014	0.000	0.000	0.000	0.000
272	A	270	ASP	-1	-0.768	-0.856	30.445	0.134	0.134	0.000	0.000	0.000	0.000
273	A	271	ASP	-1	-0.825	-0.902	31.160	0.189	0.189	0.000	0.000	0.000	0.000
274	A	272	ARG	1	0.789	0.895	33.672	-0.105	-0.105	0.000	0.000	0.000	0.000
275	A	273	ASN	0	0.015	-0.005	35.858	0.000	0.000	0.000	0.000	0.000	0.000
276	A	274	LEU	0	0.038	0.039	35.615	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	275	HIS	0	-0.090	-0.062	37.952	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	276	GLY	0	0.051	0.022	40.909	0.001	0.001	0.000	0.000	0.000	0.000
279	A	277	ASP	-1	-0.781	-0.865	43.171	0.070	0.070	0.000	0.000	0.000	0.000
280	A	278	VAL	0	-0.035	-0.021	42.475	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	279	VAL	0	0.020	0.017	36.856	0.005	0.005	0.000	0.000	0.000	0.000
282	A	280	LEU	0	-0.059	-0.021	37.147	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	281	CYS	0	0.010	0.014	31.770	0.010	0.010	0.000	0.000	0.000	0.000
284	A	282	SER	0	-0.066	-0.046	31.290	-0.012	-0.012	0.000	0.000	0.000	0.000
285	A	283	LEU	0	0.050	0.036	26.275	0.013	0.013	0.000	0.000	0.000	0.000
286	A	284	GLY	0	0.033	0.008	25.366	-0.016	-0.016	0.000	0.000	0.000	0.000
287	A	285	PHE	0	0.066	0.045	20.354	0.017	0.017	0.000	0.000	0.000	0.000
288	A	286	ARG	1	0.845	0.882	17.391	-0.108	-0.108	0.000	0.000	0.000	0.000
289	A	287	TYR	0	-0.001	0.016	19.278	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	288	LYS	1	0.819	0.893	17.668	0.227	0.227	0.000	0.000	0.000	0.000
291	A	289	SER	0	0.012	0.021	17.324	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	290	TYR	0	-0.125	-0.097	18.933	0.017	0.017	0.000	0.000	0.000	0.000
293	A	291	CYS	0	-0.053	-0.019	22.667	0.005	0.005	0.000	0.000	0.000	0.000
294	A	292	SER	0	-0.022	-0.017	24.112	-0.014	-0.014	0.000	0.000	0.000	0.000
295	A	293	ASN	0	0.026	-0.007	26.392	0.022	0.022	0.000	0.000	0.000	0.000
296	A	294	VAL	0	-0.012	0.009	28.977	-0.012	-0.012	0.000	0.000	0.000	0.000
297	A	295	GLY	0	0.055	0.022	31.195	0.010	0.010	0.000	0.000	0.000	0.000
298	A	296	ARG	1	0.779	0.876	33.930	-0.051	-0.051	0.000	0.000	0.000	0.000
299	A	297	THR	0	0.023	-0.001	37.089	0.006	0.006	0.000	0.000	0.000	0.000
300	A	298	TYR	0	0.026	0.008	35.765	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	299	LEU	0	-0.046	-0.020	40.975	0.003	0.003	0.000	0.000	0.000	0.000
302	A	300	PHE	0	0.025	-0.003	40.206	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	301	ASP	-1	-0.845	-0.911	45.618	0.047	0.047	0.000	0.000	0.000	0.000
304	A	302	PRO	0	-0.030	0.009	47.742	0.000	0.000	0.000	0.000	0.000	0.000
305	A	303	ASP	-1	-0.834	-0.913	49.894	0.040	0.040	0.000	0.000	0.000	0.000
306	A	304	SER	0	0.016	-0.020	52.320	0.000	0.000	0.000	0.000	0.000	0.000
307	A	305	GLU	-1	-0.866	-0.923	53.784	0.036	0.036	0.000	0.000	0.000	0.000
308	A	306	GLN	0	0.027	0.006	48.515	0.000	0.000	0.000	0.000	0.000	0.000
309	A	307	GLN	0	0.021	0.005	48.908	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	308	LYS	1	0.807	0.913	50.465	-0.034	-0.034	0.000	0.000	0.000	0.000
311	A	309	ASN	0	-0.006	-0.029	49.812	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	310	TYR	0	-0.002	-0.008	42.534	0.001	0.001	0.000	0.000	0.000	0.000
313	A	311	SER	0	0.035	-0.024	47.134	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	312	PHE	0	-0.055	-0.020	49.337	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	313	LEU	0	0.021	0.020	42.766	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	314	VAL	0	0.037	0.021	44.344	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	315	ALA	0	-0.081	-0.035	45.968	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	316	LEU	0	-0.008	-0.005	46.912	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	317	GLN	0	0.028	0.009	38.648	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	318	LYS	1	0.958	0.986	43.788	-0.021	-0.021	0.000	0.000	0.000	0.000
321	A	319	LYS	1	0.804	0.880	45.815	-0.015	-0.015	0.000	0.000	0.000	0.000
322	A	320	LEU	0	0.006	0.006	40.842	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	321	PHE	0	0.013	-0.004	38.676	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	322	GLU	-1	-0.804	-0.872	43.187	0.008	0.008	0.000	0.000	0.000	0.000
325	A	323	TYR	0	0.002	-0.019	46.155	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	324	CYS	0	-0.049	-0.009	40.965	0.000	0.000	0.000	0.000	0.000	0.000
327	A	325	ARG	1	0.783	0.873	42.330	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	326	ASP	-1	-0.827	-0.915	43.487	-0.010	-0.010	0.000	0.000	0.000	0.000
329	A	327	GLY	0	0.032	0.022	44.501	0.000	0.000	0.000	0.000	0.000	0.000
330	A	328	ALA	0	-0.035	-0.004	45.283	0.002	0.002	0.000	0.000	0.000	0.000
331	A	329	VAL	0	0.013	0.007	45.077	0.001	0.001	0.000	0.000	0.000	0.000
332	A	330	ILE	0	0.011	0.001	39.815	0.002	0.002	0.000	0.000	0.000	0.000
333	A	331	GLY	0	0.010	0.009	44.033	0.002	0.002	0.000	0.000	0.000	0.000
334	A	332	ASP	-1	-0.812	-0.889	46.502	0.015	0.015	0.000	0.000	0.000	0.000
335	A	333	ILE	0	0.025	0.018	43.643	0.001	0.001	0.000	0.000	0.000	0.000
336	A	334	TYR	0	-0.017	-0.033	43.808	0.000	0.000	0.000	0.000	0.000	0.000
337	A	335	THR	0	-0.035	-0.037	46.404	0.002	0.002	0.000	0.000	0.000	0.000
338	A	336	LYS	1	0.844	0.909	49.838	-0.013	-0.013	0.000	0.000	0.000	0.000
339	A	337	ILE	0	-0.021	0.003	45.844	0.000	0.000	0.000	0.000	0.000	0.000
340	A	338	LEU	0	-0.014	-0.005	49.175	0.001	0.001	0.000	0.000	0.000	0.000
341	A	339	GLY	0	-0.005	-0.001	50.836	0.000	0.000	0.000	0.000	0.000	0.000
342	A	340	LEU	0	-0.036	-0.026	50.543	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	341	ILE	0	0.004	0.014	48.481	0.000	0.000	0.000	0.000	0.000	0.000
344	A	342	ARG	1	0.865	0.908	53.078	-0.029	-0.029	0.000	0.000	0.000	0.000
345	A	343	ALA	0	-0.029	-0.010	56.203	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	344	LYS	1	0.890	0.940	55.396	-0.020	-0.020	0.000	0.000	0.000	0.000
347	A	345	ARG	1	0.769	0.858	53.520	-0.034	-0.034	0.000	0.000	0.000	0.000
348	A	346	PRO	0	0.044	0.027	54.510	0.002	0.002	0.000	0.000	0.000	0.000
349	A	347	ASP	-1	-0.832	-0.891	55.811	0.035	0.035	0.000	0.000	0.000	0.000
350	A	348	LEU	0	0.025	0.019	50.525	0.002	0.002	0.000	0.000	0.000	0.000
351	A	349	GLU	-1	-0.834	-0.904	50.570	0.035	0.035	0.000	0.000	0.000	0.000
352	A	350	PRO	0	-0.021	-0.021	50.436	0.002	0.002	0.000	0.000	0.000	0.000
353	A	351	ASN	0	-0.006	-0.003	48.181	0.000	0.000	0.000	0.000	0.000	0.000
354	A	352	PHE	0	-0.005	0.013	45.395	0.003	0.003	0.000	0.000	0.000	0.000
355	A	353	VAL	0	0.044	0.034	40.718	0.002	0.002	0.000	0.000	0.000	0.000
356	A	354	ARG	1	0.870	0.934	42.855	-0.050	-0.050	0.000	0.000	0.000	0.000
357	A	355	ASN	0	-0.115	-0.066	37.863	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	356	LEU	0	0.047	0.020	40.181	0.002	0.002	0.000	0.000	0.000	0.000
359	A	357	GLY	0	0.085	0.052	35.900	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	358	ALA	0	-0.112	-0.052	33.147	0.001	0.001	0.000	0.000	0.000	0.000
361	A	359	GLY	0	0.093	0.039	33.119	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	360	ILE	0	-0.080	-0.014	27.191	0.010	0.010	0.000	0.000	0.000	0.000
363	A	361	GLY	0	0.115	0.041	26.851	-0.012	-0.012	0.000	0.000	0.000	0.000
364	A	362	ILE	0	0.006	0.046	21.031	0.008	0.008	0.000	0.000	0.000	0.000
365	A	363	GLU	-1	-0.785	-0.864	22.666	0.068	0.068	0.000	0.000	0.000	0.000
366	A	364	PHE	0	0.071	0.016	24.654	-0.009	-0.009	0.000	0.000	0.000	0.000
367	A	365	ARG	1	0.897	0.945	26.340	-0.079	-0.079	0.000	0.000	0.000	0.000
368	A	366	GLU	-1	-0.779	-0.861	29.009	0.018	0.018	0.000	0.000	0.000	0.000
369	A	367	SER	0	-0.026	-0.030	31.028	-0.007	-0.007	0.000	0.000	0.000	0.000
370	A	368	SER	0	0.044	0.020	33.622	0.000	0.000	0.000	0.000	0.000	0.000
371	A	369	LEU	0	0.005	-0.008	34.657	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	370	LEU	0	-0.051	-0.013	36.751	0.001	0.001	0.000	0.000	0.000	0.000
373	A	371	VAL	0	0.047	0.026	37.932	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	372	ASN	0	0.028	0.003	40.642	0.004	0.004	0.000	0.000	0.000	0.000
375	A	373	ALA	0	0.023	0.016	43.480	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	374	LYS	1	0.900	0.950	43.830	-0.045	-0.045	0.000	0.000	0.000	0.000
377	A	375	ASN	0	-0.032	-0.008	39.642	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	376	PRO	0	0.032	0.013	43.885	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	377	ARG	1	0.913	0.958	39.592	-0.027	-0.027	0.000	0.000	0.000	0.000
380	A	378	VAL	0	0.034	0.023	43.090	0.002	0.002	0.000	0.000	0.000	0.000
381	A	379	LEU	0	0.020	0.009	39.369	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	380	GLN	0	-0.012	-0.025	39.771	-0.004	-0.004	0.000	0.000	0.000	0.000
383	A	381	ALA	0	-0.012	-0.027	39.219	0.001	0.001	0.000	0.000	0.000	0.000
384	A	382	GLY	0	0.014	0.016	35.854	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	383	MET	0	-0.045	0.021	34.358	0.002	0.002	0.000	0.000	0.000	0.000
386	A	384	THR	0	0.002	-0.015	30.722	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	385	LEU	0	-0.073	-0.028	33.101	0.004	0.004	0.000	0.000	0.000	0.000
388	A	386	ASN	0	0.008	0.030	29.897	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	387	LEU	0	-0.001	-0.009	32.969	0.003	0.003	0.000	0.000	0.000	0.000
390	A	388	SER	0	0.021	0.001	35.697	0.002	0.002	0.000	0.000	0.000	0.000
391	A	389	ILE	0	-0.008	-0.018	37.560	-0.003	-0.003	0.000	0.000	0.000	0.000
392	A	390	GLY	0	0.055	0.013	40.947	0.002	0.002	0.000	0.000	0.000	0.000
393	A	391	PHE	0	-0.031	-0.019	42.722	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	392	GLY	0	0.054	0.023	44.114	0.002	0.002	0.000	0.000	0.000	0.000
395	A	393	ASN	0	-0.046	-0.034	44.755	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	394	LEU	0	-0.018	0.008	46.994	-0.003	-0.003	0.000	0.000	0.000	0.000
397	A	395	ILE	0	0.021	0.005	49.355	0.002	0.002	0.000	0.000	0.000	0.000
398	A	396	ASN	0	0.006	-0.002	48.642	-0.004	-0.004	0.000	0.000	0.000	0.000
399	A	397	PRO	0	0.005	0.006	52.535	0.000	0.000	0.000	0.000	0.000	0.000
400	A	398	HIS	0	-0.004	-0.004	55.475	0.000	0.000	0.000	0.000	0.000	0.000
401	A	399	PRO	0	-0.014	0.009	52.437	0.001	0.001	0.000	0.000	0.000	0.000
402	A	400	LYS	1	0.983	0.973	53.516	-0.051	-0.051	0.000	0.000	0.000	0.000
403	A	401	ASN	0	0.015	-0.006	53.142	0.001	0.001	0.000	0.000	0.000	0.000
404	A	402	SER	0	-0.049	-0.019	49.905	0.001	0.001	0.000	0.000	0.000	0.000
405	A	403	GLN	0	0.055	0.036	48.101	0.003	0.003	0.000	0.000	0.000	0.000
406	A	404	SER	0	0.008	-0.007	45.391	0.001	0.001	0.000	0.000	0.000	0.000
407	A	405	LYS	1	0.864	0.923	47.942	-0.059	-0.059	0.000	0.000	0.000	0.000
408	A	406	GLU	-1	-0.849	-0.911	47.077	0.063	0.063	0.000	0.000	0.000	0.000
409	A	407	TYR	0	0.045	0.016	44.966	0.002	0.002	0.000	0.000	0.000	0.000
410	A	408	ALA	0	-0.031	-0.003	41.832	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	409	LEU	0	-0.006	0.002	42.733	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	410	LEU	0	0.007	-0.003	35.793	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	411	LEU	0	-0.021	0.006	38.410	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	412	ILE	0	0.001	-0.007	32.802	0.000	0.000	0.000	0.000	0.000	0.000
415	A	413	ASP	-1	-0.750	-0.821	33.962	0.035	0.035	0.000	0.000	0.000	0.000
416	A	414	THR	0	0.017	0.011	29.815	0.002	0.002	0.000	0.000	0.000	0.000
417	A	415	ILE	0	-0.045	-0.027	32.830	-0.004	-0.004	0.000	0.000	0.000	0.000
418	A	416	GLN	0	0.051	0.026	34.245	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	417	ILE	0	-0.031	-0.003	35.855	0.001	0.001	0.000	0.000	0.000	0.000
420	A	418	THR	0	0.007	-0.016	38.904	-0.005	-0.005	0.000	0.000	0.000	0.000
421	A	419	ARG	1	0.904	0.919	41.561	0.021	0.021	0.000	0.000	0.000	0.000
422	A	420	SER	0	-0.032	-0.025	44.661	0.001	0.001	0.000	0.000	0.000	0.000
423	A	421	ASP	-1	-0.812	-0.875	44.418	0.001	0.001	0.000	0.000	0.000	0.000
424	A	422	PRO	0	-0.006	0.021	39.382	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	423	ILE	0	-0.016	-0.008	36.482	0.000	0.000	0.000	0.000	0.000	0.000
426	A	424	VAL	0	-0.010	-0.007	36.436	0.001	0.001	0.000	0.000	0.000	0.000
427	A	425	PHE	0	-0.002	-0.015	31.060	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	426	THR	0	-0.028	-0.023	30.512	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	427	ASP	-1	-0.879	-0.928	33.193	0.024	0.024	0.000	0.000	0.000	0.000
430	A	428	SER	0	0.011	0.003	35.744	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	429	PRO	0	-0.032	-0.021	37.935	0.001	0.001	0.000	0.000	0.000	0.000
432	A	430	LYS	1	0.823	0.910	38.578	-0.026	-0.026	0.000	0.000	0.000	0.000
433	A	431	ALA	0	-0.045	-0.001	42.390	0.001	0.001	0.000	0.000	0.000	0.000
434	A	432	GLN	0	0.035	0.016	45.405	0.001	0.001	0.000	0.000	0.000	0.000
435	A	433	GLY	0	-0.015	0.001	46.978	0.002	0.002	0.000	0.000	0.000	0.000
436	A	434	ASP	-1	-0.805	-0.902	42.772	0.026	0.026	0.000	0.000	0.000	0.000
437	A	435	ILE	0	-0.044	-0.010	40.666	0.002	0.002	0.000	0.000	0.000	0.000
438	A	436	SER	0	-0.011	-0.017	42.856	0.004	0.004	0.000	0.000	0.000	0.000
439	A	437	TYR	0	-0.006	0.004	39.925	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	438	PHE	0	-0.031	-0.027	45.830	0.001	0.001	0.000	0.000	0.000	0.000
441	A	439	PHE	0	-0.053	-0.011	46.996	-0.004	-0.004	0.000	0.000	0.000	0.000

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