FMO DATABASE

FMODB ID: RY5M8

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	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	441
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8032326.479687
FMO2-HF: Nuclear repulsion	7859356.906686
FMO2-HF: Total energy	-172969.573001
FMO2-MP2: Total energy	-173478.67079

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.
-1.839	-0.455	-0.01	-0.857	-0.517	0.004

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 : 0.011 / q_NPA : 0.002

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	-0.038	-0.018	3.802	-1.919	-0.535	-0.010	-0.857	-0.517	0.004
4	A	2	ALA	0	0.013	0.013	6.720	0.409	0.409	0.000	0.000	0.000	0.000
5	A	3	GLU	-1	-0.892	-0.944	8.119	-0.799	-0.799	0.000	0.000	0.000	0.000
6	A	4	TYR	0	-0.073	-0.040	7.210	0.180	0.180	0.000	0.000	0.000	0.000
7	A	5	GLU	-1	-0.894	-0.955	13.340	-0.409	-0.409	0.000	0.000	0.000	0.000
8	A	6	ILE	0	-0.017	-0.003	15.282	0.047	0.047	0.000	0.000	0.000	0.000
9	A	7	ASP	-1	-0.770	-0.879	18.799	-0.243	-0.243	0.000	0.000	0.000	0.000
10	A	8	GLU	-1	-0.817	-0.906	22.479	-0.280	-0.280	0.000	0.000	0.000	0.000
11	A	9	ILE	0	-0.017	-0.009	24.889	0.023	0.023	0.000	0.000	0.000	0.000
12	A	10	THR	0	-0.050	-0.050	24.510	0.027	0.027	0.000	0.000	0.000	0.000
13	A	11	PHE	0	0.022	0.016	22.873	0.017	0.017	0.000	0.000	0.000	0.000
14	A	12	HIS	0	0.026	0.003	25.289	0.030	0.030	0.000	0.000	0.000	0.000
15	A	13	LYS	1	0.855	0.930	28.837	0.166	0.166	0.000	0.000	0.000	0.000
16	A	14	ARG	1	0.831	0.909	23.807	0.186	0.186	0.000	0.000	0.000	0.000
17	A	15	LEU	0	0.036	0.023	27.602	0.014	0.014	0.000	0.000	0.000	0.000
18	A	16	GLY	0	0.042	0.010	29.397	0.012	0.012	0.000	0.000	0.000	0.000
19	A	17	ILE	0	-0.050	-0.004	31.496	0.011	0.011	0.000	0.000	0.000	0.000
20	A	18	LEU	0	0.023	0.007	28.801	0.010	0.010	0.000	0.000	0.000	0.000
21	A	19	LEU	0	-0.015	-0.015	32.205	0.011	0.011	0.000	0.000	0.000	0.000
22	A	20	THR	0	-0.059	-0.037	34.679	0.008	0.008	0.000	0.000	0.000	0.000
23	A	21	SER	0	-0.052	-0.046	35.760	0.006	0.006	0.000	0.000	0.000	0.000
24	A	22	TRP	0	-0.065	-0.033	33.105	0.003	0.003	0.000	0.000	0.000	0.000
25	A	23	LYS	1	0.865	0.931	36.904	0.090	0.090	0.000	0.000	0.000	0.000
26	A	24	ASN	0	-0.021	0.007	40.346	0.006	0.006	0.000	0.000	0.000	0.000
27	A	25	GLU	-1	-0.894	-0.942	42.435	-0.033	-0.033	0.000	0.000	0.000	0.000
28	A	26	GLU	-1	-0.817	-0.901	44.714	-0.026	-0.026	0.000	0.000	0.000	0.000
29	A	27	ASP	-1	-0.752	-0.845	39.247	-0.046	-0.046	0.000	0.000	0.000	0.000
30	A	28	GLY	0	0.029	0.014	39.651	0.001	0.001	0.000	0.000	0.000	0.000
31	A	29	LYS	1	0.870	0.936	40.668	0.029	0.029	0.000	0.000	0.000	0.000
32	A	30	THR	0	-0.071	-0.041	42.280	0.003	0.003	0.000	0.000	0.000	0.000
33	A	31	LEU	0	-0.100	-0.048	37.155	0.003	0.003	0.000	0.000	0.000	0.000
34	A	32	PHE	0	-0.009	-0.014	33.049	0.001	0.001	0.000	0.000	0.000	0.000
35	A	33	GLN	0	-0.028	-0.009	37.386	0.002	0.002	0.000	0.000	0.000	0.000
36	A	34	ASP	-1	-0.873	-0.941	40.177	-0.028	-0.028	0.000	0.000	0.000	0.000
37	A	35	CYS	0	-0.107	-0.030	35.959	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	36	ASP	-1	-0.777	-0.917	37.828	-0.050	-0.050	0.000	0.000	0.000	0.000
39	A	37	SER	0	-0.051	-0.029	32.743	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	38	ILE	0	-0.016	-0.011	29.451	0.007	0.007	0.000	0.000	0.000	0.000
41	A	39	LEU	0	-0.005	0.018	27.057	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	40	VAL	0	-0.010	-0.002	22.889	0.010	0.010	0.000	0.000	0.000	0.000
43	A	41	THR	0	0.003	0.003	22.104	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	42	VAL	0	0.025	0.017	16.387	0.015	0.015	0.000	0.000	0.000	0.000
45	A	43	GLY	0	-0.002	0.010	17.758	-0.018	-0.018	0.000	0.000	0.000	0.000
46	A	44	ALA	0	-0.048	-0.039	14.043	-0.035	-0.035	0.000	0.000	0.000	0.000
47	A	45	HIS	1	0.819	0.866	10.423	-0.226	-0.226	0.000	0.000	0.000	0.000
48	A	46	ASP	-1	-0.826	-0.902	12.992	0.381	0.381	0.000	0.000	0.000	0.000
49	A	47	ASP	-1	-0.823	-0.895	11.296	0.454	0.454	0.000	0.000	0.000	0.000
50	A	48	THR	0	-0.089	-0.051	14.228	-0.046	-0.046	0.000	0.000	0.000	0.000
51	A	49	ASN	0	-0.090	-0.050	17.384	-0.047	-0.047	0.000	0.000	0.000	0.000
52	A	50	PRO	0	0.058	0.033	16.939	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	51	TYR	0	-0.079	-0.068	18.410	-0.044	-0.044	0.000	0.000	0.000	0.000
54	A	52	GLN	0	0.022	0.029	20.542	0.004	0.004	0.000	0.000	0.000	0.000
55	A	53	LYS	1	0.859	0.894	22.588	0.013	0.013	0.000	0.000	0.000	0.000
56	A	54	SER	0	-0.035	-0.050	21.865	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	55	THR	0	0.003	-0.008	17.300	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	56	ALA	0	0.002	0.004	19.590	-0.035	-0.035	0.000	0.000	0.000	0.000
59	A	57	LEU	0	0.003	0.003	22.024	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	58	HIS	0	0.008	0.007	17.845	-0.034	-0.034	0.000	0.000	0.000	0.000
61	A	59	THR	0	-0.005	-0.004	18.053	-0.033	-0.033	0.000	0.000	0.000	0.000
62	A	60	TRP	0	-0.021	-0.005	19.296	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	61	LEU	0	-0.050	-0.022	22.452	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	62	LEU	0	-0.019	-0.026	17.969	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	63	GLY	0	0.034	0.029	17.931	-0.045	-0.045	0.000	0.000	0.000	0.000
66	A	64	TYR	0	0.037	0.019	12.783	-0.025	-0.025	0.000	0.000	0.000	0.000
67	A	65	GLU	-1	-0.805	-0.877	13.620	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	66	PHE	0	0.002	-0.001	12.993	-0.102	-0.102	0.000	0.000	0.000	0.000
69	A	67	PRO	0	0.022	0.009	10.753	0.051	0.051	0.000	0.000	0.000	0.000
70	A	68	SER	0	-0.105	-0.053	13.854	-0.044	-0.044	0.000	0.000	0.000	0.000
71	A	69	THR	0	-0.090	-0.048	15.846	-0.038	-0.038	0.000	0.000	0.000	0.000
72	A	70	LEU	0	-0.002	0.012	18.420	0.025	0.025	0.000	0.000	0.000	0.000
73	A	71	ILE	0	-0.009	-0.011	20.814	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	72	LEU	0	-0.004	-0.001	24.242	0.017	0.017	0.000	0.000	0.000	0.000
75	A	73	LEU	0	-0.009	0.001	27.505	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	74	GLU	-1	-0.752	-0.879	29.891	-0.077	-0.077	0.000	0.000	0.000	0.000
77	A	75	LYS	1	0.874	0.929	33.260	0.047	0.047	0.000	0.000	0.000	0.000
78	A	76	HIS	0	0.026	0.004	34.604	0.004	0.004	0.000	0.000	0.000	0.000
79	A	77	ARG	1	0.802	0.900	30.615	0.096	0.096	0.000	0.000	0.000	0.000
80	A	78	ILE	0	0.021	0.021	24.708	0.007	0.007	0.000	0.000	0.000	0.000
81	A	79	THR	0	0.012	0.026	26.041	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	80	ILE	0	0.004	0.000	20.073	0.006	0.006	0.000	0.000	0.000	0.000
83	A	81	LEU	0	0.017	0.025	21.003	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	82	THR	0	0.058	0.011	16.149	0.004	0.004	0.000	0.000	0.000	0.000
85	A	83	SER	0	-0.021	0.001	13.921	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	84	VAL	0	0.082	0.016	15.941	-0.042	-0.042	0.000	0.000	0.000	0.000
87	A	85	ASN	0	-0.031	-0.023	11.052	0.010	0.010	0.000	0.000	0.000	0.000
88	A	86	LYS	1	0.896	0.946	10.896	0.292	0.292	0.000	0.000	0.000	0.000
89	A	87	ALA	0	0.027	0.011	13.784	0.005	0.005	0.000	0.000	0.000	0.000
90	A	88	ASN	0	-0.044	-0.019	14.103	0.099	0.099	0.000	0.000	0.000	0.000
91	A	89	MET	0	0.010	0.020	13.042	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	90	LEU	0	-0.014	-0.013	16.398	0.041	0.041	0.000	0.000	0.000	0.000
93	A	91	THR	0	-0.023	-0.014	19.562	0.032	0.032	0.000	0.000	0.000	0.000
94	A	92	LYS	1	0.878	0.927	19.786	0.417	0.417	0.000	0.000	0.000	0.000
95	A	93	LEU	0	-0.027	-0.006	21.001	0.022	0.022	0.000	0.000	0.000	0.000
96	A	94	ALA	0	-0.019	-0.008	24.741	0.024	0.024	0.000	0.000	0.000	0.000
97	A	95	GLU	-1	-0.966	-0.969	26.391	-0.236	-0.236	0.000	0.000	0.000	0.000
98	A	96	THR	0	-0.013	0.000	27.189	0.002	0.002	0.000	0.000	0.000	0.000
99	A	97	LYS	1	0.957	0.966	29.657	0.165	0.165	0.000	0.000	0.000	0.000
100	A	98	GLY	0	-0.026	-0.007	32.936	0.009	0.009	0.000	0.000	0.000	0.000
101	A	99	ALA	0	-0.008	0.004	31.308	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	100	ALA	0	-0.020	-0.012	31.025	0.011	0.011	0.000	0.000	0.000	0.000
103	A	101	ALA	0	-0.084	-0.052	30.747	0.011	0.011	0.000	0.000	0.000	0.000
104	A	102	ASP	-1	-0.855	-0.938	31.206	-0.148	-0.148	0.000	0.000	0.000	0.000
105	A	103	VAL	0	-0.006	0.001	24.970	0.001	0.001	0.000	0.000	0.000	0.000
106	A	104	ASN	0	-0.004	-0.004	27.537	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	105	ILE	0	-0.010	-0.012	21.175	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	106	LEU	0	-0.011	-0.003	23.464	0.005	0.005	0.000	0.000	0.000	0.000
109	A	107	LYS	1	0.957	0.967	19.934	0.293	0.293	0.000	0.000	0.000	0.000
110	A	108	ARG	1	0.837	0.895	18.053	0.086	0.086	0.000	0.000	0.000	0.000
111	A	109	THR	0	0.018	-0.006	18.102	-0.041	-0.041	0.000	0.000	0.000	0.000
112	A	110	LYS	1	0.943	0.970	16.398	0.189	0.189	0.000	0.000	0.000	0.000
113	A	111	ASP	-1	-0.861	-0.910	19.538	-0.050	-0.050	0.000	0.000	0.000	0.000
114	A	112	ALA	0	0.019	-0.005	23.214	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	113	GLU	-1	-0.781	-0.876	24.048	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	114	GLU	-1	-0.879	-0.954	25.174	-0.099	-0.099	0.000	0.000	0.000	0.000
117	A	115	ASN	0	-0.029	-0.038	20.267	-0.027	-0.027	0.000	0.000	0.000	0.000
118	A	116	LYS	1	0.844	0.935	24.060	0.020	0.020	0.000	0.000	0.000	0.000
119	A	117	LYS	1	0.909	0.950	26.988	0.050	0.050	0.000	0.000	0.000	0.000
120	A	118	LEU	0	-0.032	-0.005	22.980	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	119	PHE	0	-0.027	-0.024	21.794	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	120	GLU	-1	-0.870	-0.953	27.284	-0.032	-0.032	0.000	0.000	0.000	0.000
123	A	121	LYS	1	0.838	0.899	29.661	0.078	0.078	0.000	0.000	0.000	0.000
124	A	122	ILE	0	-0.005	0.012	26.611	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	123	ILE	0	0.014	0.014	30.289	0.003	0.003	0.000	0.000	0.000	0.000
126	A	124	GLU	-1	-0.865	-0.912	33.219	-0.065	-0.065	0.000	0.000	0.000	0.000
127	A	125	TYR	0	0.000	-0.014	29.753	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	126	ILE	0	0.041	0.032	31.402	0.002	0.002	0.000	0.000	0.000	0.000
129	A	127	ARG	1	0.803	0.871	35.430	0.028	0.028	0.000	0.000	0.000	0.000
130	A	128	ALA	0	-0.035	0.004	38.044	0.003	0.003	0.000	0.000	0.000	0.000
131	A	129	THR	0	-0.037	-0.019	36.770	0.000	0.000	0.000	0.000	0.000	0.000
132	A	130	ASN	0	-0.031	-0.024	39.921	0.005	0.005	0.000	0.000	0.000	0.000
133	A	131	LYS	1	0.865	0.928	38.954	0.036	0.036	0.000	0.000	0.000	0.000
134	A	132	LYS	1	0.874	0.951	38.972	0.033	0.033	0.000	0.000	0.000	0.000
135	A	133	VAL	0	-0.017	-0.012	32.547	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	134	GLY	0	0.040	0.026	33.623	0.006	0.006	0.000	0.000	0.000	0.000
137	A	135	VAL	0	-0.005	-0.010	30.004	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	136	PHE	0	0.045	0.009	25.786	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	137	PRO	0	0.004	0.009	28.249	0.007	0.007	0.000	0.000	0.000	0.000
140	A	138	LYS	1	0.897	0.945	28.561	-0.028	-0.028	0.000	0.000	0.000	0.000
141	A	139	ASP	-1	-0.787	-0.869	23.915	0.009	0.009	0.000	0.000	0.000	0.000
142	A	140	LYS	1	0.896	0.956	23.064	-0.067	-0.067	0.000	0.000	0.000	0.000
143	A	141	THR	0	0.057	0.019	20.470	0.005	0.005	0.000	0.000	0.000	0.000
144	A	142	GLN	0	0.047	0.025	18.267	0.017	0.017	0.000	0.000	0.000	0.000
145	A	143	GLY	0	0.050	0.022	17.792	0.004	0.004	0.000	0.000	0.000	0.000
146	A	144	LYS	1	0.957	0.968	16.366	-0.234	-0.234	0.000	0.000	0.000	0.000
147	A	145	PHE	0	0.047	0.031	17.417	-0.017	-0.017	0.000	0.000	0.000	0.000
148	A	146	ILE	0	0.034	0.010	19.316	-0.015	-0.015	0.000	0.000	0.000	0.000
149	A	147	ASN	0	0.038	0.028	21.867	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	148	GLU	-1	-0.831	-0.876	20.226	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	149	TRP	0	0.012	0.008	23.674	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	150	ASP	-1	-0.855	-0.934	25.480	0.037	0.037	0.000	0.000	0.000	0.000
153	A	151	SER	0	-0.083	-0.056	27.136	0.002	0.002	0.000	0.000	0.000	0.000
154	A	152	ILE	0	-0.057	-0.022	27.232	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	153	PHE	0	0.021	-0.007	29.589	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	154	GLU	-1	-0.791	-0.883	30.559	0.024	0.024	0.000	0.000	0.000	0.000
157	A	155	PRO	0	-0.075	-0.036	32.679	0.000	0.000	0.000	0.000	0.000	0.000
158	A	156	VAL	0	0.002	0.002	34.281	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	157	LYS	1	0.838	0.918	32.848	-0.024	-0.024	0.000	0.000	0.000	0.000
160	A	158	SER	0	-0.009	-0.005	36.129	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	159	GLU	-1	-0.868	-0.885	38.899	-0.018	-0.018	0.000	0.000	0.000	0.000
162	A	160	PHE	0	-0.057	-0.038	34.839	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	161	ASN	0	-0.026	-0.006	38.869	0.006	0.006	0.000	0.000	0.000	0.000
164	A	162	LEU	0	0.011	0.008	33.151	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	163	VAL	0	-0.003	0.003	35.753	0.004	0.004	0.000	0.000	0.000	0.000
166	A	164	ASP	-1	-0.816	-0.890	33.312	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	165	ALA	0	0.071	0.041	32.313	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	166	SER	0	-0.058	-0.067	30.985	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	167	LEU	0	-0.049	-0.040	31.974	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	168	GLY	0	0.061	0.042	34.370	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	169	LEU	0	0.022	0.017	26.130	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	170	ALA	0	-0.034	-0.026	30.765	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	171	LYS	1	0.799	0.888	31.911	0.048	0.048	0.000	0.000	0.000	0.000
174	A	172	CYS	0	-0.064	-0.023	30.856	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	173	LEU	0	0.039	0.023	26.114	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	174	ALA	0	-0.010	0.016	29.664	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	175	ILE	0	-0.089	-0.049	32.565	0.004	0.004	0.000	0.000	0.000	0.000
178	A	176	LYS	1	0.802	0.899	28.050	0.059	0.059	0.000	0.000	0.000	0.000
179	A	177	ASP	-1	-0.780	-0.879	28.762	-0.143	-0.143	0.000	0.000	0.000	0.000
180	A	178	GLU	-1	-0.924	-0.977	30.540	-0.119	-0.119	0.000	0.000	0.000	0.000
181	A	179	GLN	0	0.009	0.008	24.875	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	180	GLU	-1	-0.785	-0.877	25.652	-0.130	-0.130	0.000	0.000	0.000	0.000
183	A	181	LEU	0	-0.025	-0.013	27.018	0.009	0.009	0.000	0.000	0.000	0.000
184	A	182	ALA	0	-0.022	-0.007	27.516	0.009	0.009	0.000	0.000	0.000	0.000
185	A	183	ASN	0	0.006	0.009	22.873	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	184	ILE	0	0.037	0.018	24.943	0.009	0.009	0.000	0.000	0.000	0.000
187	A	185	LYS	1	0.938	0.991	26.952	0.086	0.086	0.000	0.000	0.000	0.000
188	A	186	GLY	0	0.021	0.005	25.617	0.009	0.009	0.000	0.000	0.000	0.000
189	A	187	ALA	0	0.037	0.018	23.715	0.008	0.008	0.000	0.000	0.000	0.000
190	A	188	SER	0	-0.034	-0.048	24.935	0.018	0.018	0.000	0.000	0.000	0.000
191	A	189	ARG	1	0.734	0.820	28.109	0.095	0.095	0.000	0.000	0.000	0.000
192	A	190	VAL	0	0.034	0.025	22.914	0.007	0.007	0.000	0.000	0.000	0.000
193	A	191	SER	0	0.008	0.010	26.254	0.016	0.016	0.000	0.000	0.000	0.000
194	A	192	VAL	0	-0.003	-0.003	27.667	0.010	0.010	0.000	0.000	0.000	0.000
195	A	193	ALA	0	-0.014	0.015	28.100	0.006	0.006	0.000	0.000	0.000	0.000
196	A	194	VAL	0	0.053	0.029	24.931	0.005	0.005	0.000	0.000	0.000	0.000
197	A	195	MET	0	-0.026	-0.003	28.357	0.009	0.009	0.000	0.000	0.000	0.000
198	A	196	SER	0	-0.075	-0.072	31.393	0.003	0.003	0.000	0.000	0.000	0.000
199	A	197	LYS	1	0.902	0.942	31.422	0.002	0.002	0.000	0.000	0.000	0.000
200	A	198	TYR	0	-0.001	0.014	27.701	0.001	0.001	0.000	0.000	0.000	0.000
201	A	199	PHE	0	0.061	0.011	30.626	0.004	0.004	0.000	0.000	0.000	0.000
202	A	200	VAL	0	-0.014	-0.004	31.878	0.003	0.003	0.000	0.000	0.000	0.000
203	A	201	ASP	-1	-0.872	-0.924	33.957	0.027	0.027	0.000	0.000	0.000	0.000
204	A	202	GLU	-1	-0.847	-0.883	30.676	0.076	0.076	0.000	0.000	0.000	0.000
205	A	203	LEU	0	-0.047	-0.020	34.092	0.003	0.003	0.000	0.000	0.000	0.000
206	A	204	SER	0	-0.032	-0.041	36.229	0.001	0.001	0.000	0.000	0.000	0.000
207	A	205	THR	0	0.002	0.002	36.899	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	206	TYR	0	-0.063	-0.071	31.824	0.006	0.006	0.000	0.000	0.000	0.000
209	A	207	ILE	0	-0.054	-0.017	38.234	0.001	0.001	0.000	0.000	0.000	0.000
210	A	208	ASP	-1	-0.945	-0.958	41.348	0.039	0.039	0.000	0.000	0.000	0.000
211	A	209	GLN	0	-0.024	-0.024	39.107	0.004	0.004	0.000	0.000	0.000	0.000
212	A	210	GLY	0	-0.019	0.003	42.496	0.002	0.002	0.000	0.000	0.000	0.000
213	A	211	LYS	1	0.918	0.974	33.710	-0.092	-0.092	0.000	0.000	0.000	0.000
214	A	212	LYS	1	0.830	0.913	38.430	-0.076	-0.076	0.000	0.000	0.000	0.000
215	A	213	ILE	0	0.003	0.001	31.037	0.006	0.006	0.000	0.000	0.000	0.000
216	A	214	THR	0	0.009	0.019	31.758	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	215	HIS	0	0.034	0.025	32.305	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	216	SER	0	0.049	-0.004	28.523	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	217	LYS	1	0.875	0.946	25.210	-0.191	-0.191	0.000	0.000	0.000	0.000
220	A	218	PHE	0	-0.003	-0.016	27.817	0.004	0.004	0.000	0.000	0.000	0.000
221	A	219	SER	0	-0.029	-0.048	26.840	0.002	0.002	0.000	0.000	0.000	0.000
222	A	220	ASP	-1	-0.813	-0.905	23.638	0.212	0.212	0.000	0.000	0.000	0.000
223	A	221	GLN	0	-0.075	-0.036	23.093	0.002	0.002	0.000	0.000	0.000	0.000
224	A	222	MET	0	-0.001	0.011	24.128	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	223	GLU	-1	-0.826	-0.898	20.142	0.179	0.179	0.000	0.000	0.000	0.000
226	A	224	SER	0	-0.035	-0.023	19.331	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	225	LEU	0	-0.002	0.004	19.461	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	226	ILE	0	-0.060	-0.027	16.289	-0.028	-0.028	0.000	0.000	0.000	0.000
229	A	227	ASP	-1	-0.900	-0.938	14.914	0.261	0.261	0.000	0.000	0.000	0.000
230	A	228	ASN	0	-0.064	-0.033	16.534	-0.025	-0.025	0.000	0.000	0.000	0.000
231	A	229	GLU	-1	-0.812	-0.911	16.748	-0.126	-0.126	0.000	0.000	0.000	0.000
232	A	230	ALA	0	0.001	-0.004	19.064	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	231	PHE	0	-0.019	-0.002	22.260	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	232	PHE	0	0.037	0.011	19.711	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	233	GLN	0	-0.074	-0.035	19.607	0.004	0.004	0.000	0.000	0.000	0.000
236	A	234	THR	0	-0.039	-0.014	24.671	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	235	LYS	1	0.967	0.964	27.577	0.076	0.076	0.000	0.000	0.000	0.000
238	A	236	SER	0	-0.047	-0.023	30.677	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	237	LEU	0	0.033	0.017	26.608	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	238	LYS	1	0.852	0.936	30.158	0.036	0.036	0.000	0.000	0.000	0.000
241	A	239	LEU	0	0.038	0.021	25.078	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	240	GLY	0	-0.030	-0.008	24.885	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	241	ASP	-1	-0.803	-0.858	24.826	-0.121	-0.121	0.000	0.000	0.000	0.000
244	A	242	ILE	0	-0.060	-0.023	20.945	-0.015	-0.015	0.000	0.000	0.000	0.000
245	A	243	ASP	-1	-0.815	-0.904	16.918	-0.369	-0.369	0.000	0.000	0.000	0.000
246	A	244	LEU	0	0.004	-0.023	17.048	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	245	ASP	-1	-0.842	-0.901	12.314	-0.461	-0.461	0.000	0.000	0.000	0.000
248	A	246	GLN	0	-0.122	-0.060	13.289	-0.011	-0.011	0.000	0.000	0.000	0.000
249	A	247	LEU	0	-0.053	-0.022	15.784	0.032	0.032	0.000	0.000	0.000	0.000
250	A	248	GLU	-1	-0.792	-0.896	14.760	-0.041	-0.041	0.000	0.000	0.000	0.000
251	A	249	TRP	0	-0.004	-0.004	17.266	-0.035	-0.035	0.000	0.000	0.000	0.000
252	A	250	CYS	0	-0.116	-0.035	19.164	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	251	TYR	0	-0.058	-0.044	21.826	0.006	0.006	0.000	0.000	0.000	0.000
254	A	252	THR	0	0.036	0.016	22.329	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	253	PRO	0	-0.028	-0.002	23.888	-0.013	-0.013	0.000	0.000	0.000	0.000
256	A	254	ILE	0	-0.006	0.022	27.018	0.010	0.010	0.000	0.000	0.000	0.000
257	A	255	ILE	0	-0.016	-0.012	29.789	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	256	GLN	0	0.004	-0.014	32.904	0.001	0.001	0.000	0.000	0.000	0.000
259	A	257	SER	0	0.020	-0.019	36.410	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	258	GLY	0	0.022	0.017	39.694	0.004	0.004	0.000	0.000	0.000	0.000
261	A	259	GLY	0	0.005	-0.018	42.665	0.002	0.002	0.000	0.000	0.000	0.000
262	A	260	SER	0	-0.088	-0.020	38.866	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	261	TYR	0	-0.047	-0.027	38.801	0.002	0.002	0.000	0.000	0.000	0.000
264	A	262	ASP	-1	-0.812	-0.897	35.910	0.066	0.066	0.000	0.000	0.000	0.000
265	A	263	LEU	0	0.014	0.019	36.195	0.001	0.001	0.000	0.000	0.000	0.000
266	A	264	LYS	1	0.783	0.877	34.866	-0.069	-0.069	0.000	0.000	0.000	0.000
267	A	265	PRO	0	0.003	-0.012	30.482	0.004	0.004	0.000	0.000	0.000	0.000
268	A	266	SER	0	-0.017	-0.017	29.786	0.001	0.001	0.000	0.000	0.000	0.000
269	A	267	ALA	0	-0.041	0.000	30.606	0.009	0.009	0.000	0.000	0.000	0.000
270	A	268	ILE	0	0.032	0.014	27.057	0.003	0.003	0.000	0.000	0.000	0.000
271	A	269	THR	0	-0.022	-0.002	28.850	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	270	ASP	-1	-0.797	-0.878	30.467	0.109	0.109	0.000	0.000	0.000	0.000
273	A	271	ASP	-1	-0.820	-0.901	31.117	0.160	0.160	0.000	0.000	0.000	0.000
274	A	272	ARG	1	0.807	0.907	33.723	-0.081	-0.081	0.000	0.000	0.000	0.000
275	A	273	ASN	0	-0.027	-0.035	35.904	0.003	0.003	0.000	0.000	0.000	0.000
276	A	274	LEU	0	0.010	0.029	35.590	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	275	HIS	0	-0.086	-0.063	38.014	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	276	GLY	0	0.045	0.019	41.397	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	277	ASP	-1	-0.774	-0.866	43.027	0.051	0.051	0.000	0.000	0.000	0.000
280	A	278	VAL	0	-0.037	-0.020	42.491	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	279	VAL	0	0.037	0.020	36.860	0.004	0.004	0.000	0.000	0.000	0.000
282	A	280	LEU	0	-0.078	-0.027	37.089	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	281	CYS	0	0.028	0.021	31.796	0.009	0.009	0.000	0.000	0.000	0.000
284	A	282	SER	0	-0.038	-0.013	31.192	-0.012	-0.012	0.000	0.000	0.000	0.000
285	A	283	LEU	0	0.026	0.011	26.725	0.012	0.012	0.000	0.000	0.000	0.000
286	A	284	GLY	0	0.030	0.004	25.739	-0.012	-0.012	0.000	0.000	0.000	0.000
287	A	285	PHE	0	0.065	0.035	20.714	0.013	0.013	0.000	0.000	0.000	0.000
288	A	286	ARG	1	0.874	0.910	16.695	0.057	0.057	0.000	0.000	0.000	0.000
289	A	287	TYR	0	0.013	0.014	19.425	-0.010	-0.010	0.000	0.000	0.000	0.000
290	A	288	LYS	1	0.911	0.953	17.540	0.331	0.331	0.000	0.000	0.000	0.000
291	A	289	SER	0	0.003	0.006	17.014	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	290	TYR	0	-0.120	-0.101	18.798	0.023	0.023	0.000	0.000	0.000	0.000
293	A	291	CYS	0	-0.065	-0.025	22.527	0.006	0.006	0.000	0.000	0.000	0.000
294	A	292	SER	0	-0.035	-0.024	24.156	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	293	ASN	0	0.016	-0.009	26.479	0.017	0.017	0.000	0.000	0.000	0.000
296	A	294	VAL	0	-0.012	0.008	29.169	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	295	GLY	0	0.044	0.022	31.516	0.008	0.008	0.000	0.000	0.000	0.000
298	A	296	ARG	1	0.784	0.878	34.294	-0.013	-0.013	0.000	0.000	0.000	0.000
299	A	297	THR	0	0.045	0.009	37.256	0.006	0.006	0.000	0.000	0.000	0.000
300	A	298	TYR	0	0.004	-0.001	35.995	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	299	LEU	0	-0.035	-0.015	41.147	0.003	0.003	0.000	0.000	0.000	0.000
302	A	300	PHE	0	0.034	-0.001	40.354	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	301	ASP	-1	-0.849	-0.923	45.903	0.033	0.033	0.000	0.000	0.000	0.000
304	A	302	PRO	0	-0.037	0.006	47.952	0.000	0.000	0.000	0.000	0.000	0.000
305	A	303	ASP	-1	-0.832	-0.915	50.097	0.025	0.025	0.000	0.000	0.000	0.000
306	A	304	SER	0	0.016	-0.025	52.835	0.000	0.000	0.000	0.000	0.000	0.000
307	A	305	GLU	-1	-0.933	-0.968	54.264	0.021	0.021	0.000	0.000	0.000	0.000
308	A	306	GLN	0	0.023	0.008	49.109	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	307	GLN	0	0.002	-0.002	49.346	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	308	LYS	1	0.914	0.978	50.816	-0.019	-0.019	0.000	0.000	0.000	0.000
311	A	309	ASN	0	-0.011	-0.026	49.910	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	310	TYR	0	-0.008	-0.017	42.744	0.000	0.000	0.000	0.000	0.000	0.000
313	A	311	SER	0	0.017	-0.025	47.291	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	312	PHE	0	-0.060	-0.027	49.569	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	313	LEU	0	0.019	0.013	42.644	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	314	VAL	0	0.026	0.023	44.470	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	315	ALA	0	-0.053	-0.030	46.035	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	316	LEU	0	-0.017	-0.009	47.110	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	317	GLN	0	0.011	0.000	39.135	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	318	LYS	1	0.958	0.984	44.004	0.001	0.001	0.000	0.000	0.000	0.000
321	A	319	LYS	1	0.803	0.882	46.048	0.006	0.006	0.000	0.000	0.000	0.000
322	A	320	LEU	0	0.012	0.010	40.991	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	321	PHE	0	0.002	-0.010	38.881	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	322	GLU	-1	-0.798	-0.866	43.296	-0.014	-0.014	0.000	0.000	0.000	0.000
325	A	323	TYR	0	-0.016	-0.028	46.057	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	324	CYS	0	-0.072	-0.017	40.964	0.000	0.000	0.000	0.000	0.000	0.000
327	A	325	ARG	1	0.798	0.885	42.346	0.022	0.022	0.000	0.000	0.000	0.000
328	A	326	ASP	-1	-0.840	-0.920	42.922	-0.041	-0.041	0.000	0.000	0.000	0.000
329	A	327	GLY	0	0.046	0.018	43.927	0.001	0.001	0.000	0.000	0.000	0.000
330	A	328	ALA	0	-0.051	-0.011	44.795	0.003	0.003	0.000	0.000	0.000	0.000
331	A	329	VAL	0	0.033	0.012	44.652	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	330	ILE	0	0.010	-0.003	39.439	0.002	0.002	0.000	0.000	0.000	0.000
333	A	331	GLY	0	0.010	0.008	43.696	0.002	0.002	0.000	0.000	0.000	0.000
334	A	332	ASP	-1	-0.854	-0.932	46.061	-0.007	-0.007	0.000	0.000	0.000	0.000
335	A	333	ILE	0	-0.010	0.002	43.166	0.001	0.001	0.000	0.000	0.000	0.000
336	A	334	TYR	0	-0.026	-0.030	43.681	0.002	0.002	0.000	0.000	0.000	0.000
337	A	335	THR	0	-0.022	-0.022	46.160	0.003	0.003	0.000	0.000	0.000	0.000
338	A	336	LYS	1	0.896	0.952	49.472	0.012	0.012	0.000	0.000	0.000	0.000
339	A	337	ILE	0	-0.031	-0.004	45.781	0.001	0.001	0.000	0.000	0.000	0.000
340	A	338	LEU	0	-0.014	-0.009	49.038	0.001	0.001	0.000	0.000	0.000	0.000
341	A	339	GLY	0	-0.007	-0.005	50.653	0.001	0.001	0.000	0.000	0.000	0.000
342	A	340	LEU	0	-0.038	-0.015	50.376	0.000	0.000	0.000	0.000	0.000	0.000
343	A	341	ILE	0	0.008	0.008	48.522	0.001	0.001	0.000	0.000	0.000	0.000
344	A	342	ARG	1	0.853	0.915	53.145	-0.009	-0.009	0.000	0.000	0.000	0.000
345	A	343	ALA	0	-0.041	-0.011	56.092	0.000	0.000	0.000	0.000	0.000	0.000
346	A	344	LYS	1	0.914	0.948	55.193	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	345	ARG	1	0.758	0.849	53.703	-0.016	-0.016	0.000	0.000	0.000	0.000
348	A	346	PRO	0	0.055	0.030	54.742	0.001	0.001	0.000	0.000	0.000	0.000
349	A	347	ASP	-1	-0.830	-0.886	55.891	0.017	0.017	0.000	0.000	0.000	0.000
350	A	348	LEU	0	0.029	0.015	50.714	0.002	0.002	0.000	0.000	0.000	0.000
351	A	349	GLU	-1	-0.842	-0.905	50.667	0.014	0.014	0.000	0.000	0.000	0.000
352	A	350	PRO	0	-0.036	-0.031	50.299	0.001	0.001	0.000	0.000	0.000	0.000
353	A	351	ASN	0	-0.018	-0.004	48.202	0.000	0.000	0.000	0.000	0.000	0.000
354	A	352	PHE	0	-0.022	0.001	45.369	0.001	0.001	0.000	0.000	0.000	0.000
355	A	353	VAL	0	0.057	0.039	40.788	0.001	0.001	0.000	0.000	0.000	0.000
356	A	354	ARG	1	0.890	0.946	42.530	-0.023	-0.023	0.000	0.000	0.000	0.000
357	A	355	ASN	0	-0.123	-0.067	37.717	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	356	LEU	0	0.051	0.015	39.947	0.002	0.002	0.000	0.000	0.000	0.000
359	A	357	GLY	0	0.061	0.053	35.619	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	358	ALA	0	-0.097	-0.048	32.951	0.001	0.001	0.000	0.000	0.000	0.000
361	A	359	GLY	0	0.080	0.046	32.755	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	360	ILE	0	-0.050	-0.011	27.127	0.008	0.008	0.000	0.000	0.000	0.000
363	A	361	GLY	0	0.093	0.029	26.500	-0.008	-0.008	0.000	0.000	0.000	0.000
364	A	362	ILE	0	0.029	0.046	20.670	0.007	0.007	0.000	0.000	0.000	0.000
365	A	363	GLU	-1	-0.776	-0.867	22.292	-0.019	-0.019	0.000	0.000	0.000	0.000
366	A	364	PHE	0	0.042	0.016	24.147	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	365	ARG	1	0.896	0.945	25.688	-0.021	-0.021	0.000	0.000	0.000	0.000
368	A	366	GLU	-1	-0.781	-0.863	28.809	-0.049	-0.049	0.000	0.000	0.000	0.000
369	A	367	SER	0	-0.014	-0.029	30.771	0.000	0.000	0.000	0.000	0.000	0.000
370	A	368	SER	0	0.025	0.009	33.375	0.002	0.002	0.000	0.000	0.000	0.000
371	A	369	LEU	0	0.003	-0.002	33.822	0.000	0.000	0.000	0.000	0.000	0.000
372	A	370	LEU	0	-0.056	-0.013	36.135	0.002	0.002	0.000	0.000	0.000	0.000
373	A	371	VAL	0	0.052	0.023	37.335	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	372	ASN	0	0.030	0.006	40.199	0.005	0.005	0.000	0.000	0.000	0.000
375	A	373	ALA	0	0.053	0.024	42.862	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	374	LYS	1	0.895	0.938	43.716	-0.014	-0.014	0.000	0.000	0.000	0.000
377	A	375	ASN	0	-0.055	-0.024	39.177	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	376	PRO	0	0.058	0.029	43.059	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	377	ARG	1	0.897	0.954	39.061	0.013	0.013	0.000	0.000	0.000	0.000
380	A	378	VAL	0	0.041	0.027	42.753	0.002	0.002	0.000	0.000	0.000	0.000
381	A	379	LEU	0	-0.013	-0.010	39.069	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	380	GLN	0	-0.004	-0.021	39.105	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	381	ALA	0	-0.004	-0.019	38.557	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	382	GLY	0	0.015	0.009	35.502	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	383	MET	0	-0.027	0.039	33.766	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	384	THR	0	0.005	-0.006	30.443	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	385	LEU	0	-0.070	-0.029	32.702	0.003	0.003	0.000	0.000	0.000	0.000
388	A	386	ASN	0	0.032	0.033	30.006	0.001	0.001	0.000	0.000	0.000	0.000
389	A	387	LEU	0	0.010	-0.004	32.965	0.005	0.005	0.000	0.000	0.000	0.000
390	A	388	SER	0	0.005	-0.002	35.526	0.002	0.002	0.000	0.000	0.000	0.000
391	A	389	ILE	0	0.006	-0.004	37.458	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	390	GLY	0	0.054	0.014	40.868	0.001	0.001	0.000	0.000	0.000	0.000
393	A	391	PHE	0	-0.035	-0.022	42.543	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	392	GLY	0	0.060	0.019	44.138	0.002	0.002	0.000	0.000	0.000	0.000
395	A	393	ASN	0	-0.053	-0.034	44.826	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	394	LEU	0	-0.012	0.015	47.113	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	395	ILE	0	0.021	0.008	49.289	0.002	0.002	0.000	0.000	0.000	0.000
398	A	396	ASN	0	-0.009	-0.011	49.120	-0.004	-0.004	0.000	0.000	0.000	0.000
399	A	397	PRO	0	0.022	0.009	53.091	0.001	0.001	0.000	0.000	0.000	0.000
400	A	398	HIS	0	-0.020	-0.012	56.020	0.000	0.000	0.000	0.000	0.000	0.000
401	A	399	PRO	0	-0.036	-0.006	52.600	0.001	0.001	0.000	0.000	0.000	0.000
402	A	400	LYS	1	0.991	0.993	53.406	-0.040	-0.040	0.000	0.000	0.000	0.000
403	A	401	ASN	0	0.024	-0.009	53.313	0.002	0.002	0.000	0.000	0.000	0.000
404	A	402	SER	0	-0.044	-0.020	49.932	0.002	0.002	0.000	0.000	0.000	0.000
405	A	403	GLN	0	0.012	0.011	48.506	0.002	0.002	0.000	0.000	0.000	0.000
406	A	404	SER	0	0.011	0.007	45.727	0.001	0.001	0.000	0.000	0.000	0.000
407	A	405	LYS	1	0.927	0.957	48.279	-0.044	-0.044	0.000	0.000	0.000	0.000
408	A	406	GLU	-1	-0.835	-0.914	47.099	0.042	0.042	0.000	0.000	0.000	0.000
409	A	407	TYR	0	0.042	0.014	45.010	0.002	0.002	0.000	0.000	0.000	0.000
410	A	408	ALA	0	-0.026	-0.006	41.768	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	409	LEU	0	-0.014	-0.001	42.681	0.000	0.000	0.000	0.000	0.000	0.000
412	A	410	LEU	0	0.003	-0.006	35.640	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	411	LEU	0	-0.024	0.002	38.498	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	412	ILE	0	-0.003	-0.009	32.830	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	413	ASP	-1	-0.743	-0.823	34.355	-0.003	-0.003	0.000	0.000	0.000	0.000
416	A	414	THR	0	0.010	0.006	29.914	0.000	0.000	0.000	0.000	0.000	0.000
417	A	415	ILE	0	-0.036	-0.018	33.072	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	416	GLN	0	0.058	0.031	34.294	-0.004	-0.004	0.000	0.000	0.000	0.000
419	A	417	ILE	0	-0.044	-0.017	35.731	0.003	0.003	0.000	0.000	0.000	0.000
420	A	418	THR	0	0.022	-0.005	38.462	-0.006	-0.006	0.000	0.000	0.000	0.000
421	A	419	ARG	1	0.933	0.941	41.115	0.052	0.052	0.000	0.000	0.000	0.000
422	A	420	SER	0	-0.046	-0.023	44.219	0.003	0.003	0.000	0.000	0.000	0.000
423	A	421	ASP	-1	-0.816	-0.888	44.618	-0.024	-0.024	0.000	0.000	0.000	0.000
424	A	422	PRO	0	0.003	0.024	39.506	-0.004	-0.004	0.000	0.000	0.000	0.000
425	A	423	ILE	0	-0.006	0.000	36.650	0.001	0.001	0.000	0.000	0.000	0.000
426	A	424	VAL	0	-0.011	-0.010	36.839	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	425	PHE	0	-0.003	-0.017	31.266	0.000	0.000	0.000	0.000	0.000	0.000
428	A	426	THR	0	-0.019	-0.020	30.986	-0.003	-0.003	0.000	0.000	0.000	0.000
429	A	427	ASP	-1	-0.899	-0.942	33.657	-0.007	-0.007	0.000	0.000	0.000	0.000
430	A	428	SER	0	0.028	0.006	36.030	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	429	PRO	0	-0.030	-0.010	38.233	0.001	0.001	0.000	0.000	0.000	0.000
432	A	430	LYS	1	0.858	0.940	39.032	0.007	0.007	0.000	0.000	0.000	0.000
433	A	431	ALA	0	-0.017	0.009	42.455	0.002	0.002	0.000	0.000	0.000	0.000
434	A	432	GLN	0	0.090	0.040	45.495	0.001	0.001	0.000	0.000	0.000	0.000
435	A	433	GLY	0	-0.039	-0.016	47.035	0.002	0.002	0.000	0.000	0.000	0.000
436	A	434	ASP	-1	-0.855	-0.918	43.153	0.005	0.005	0.000	0.000	0.000	0.000
437	A	435	ILE	0	-0.053	-0.016	41.027	0.001	0.001	0.000	0.000	0.000	0.000
438	A	436	SER	0	-0.019	-0.030	43.179	0.004	0.004	0.000	0.000	0.000	0.000
439	A	437	TYR	0	-0.018	-0.002	40.315	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	438	PHE	0	-0.045	-0.021	46.201	0.001	0.001	0.000	0.000	0.000	0.000
441	A	439	PHE	0	-0.018	0.005	46.927	-0.003	-0.003	0.000	0.000	0.000	0.000

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