FMO DATABASE

FMODB ID: 3JY6L

Calculation Name: 4XGJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XGJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q6D0N7

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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	400
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5737502.097369
FMO2-HF: Nuclear repulsion	5591354.668716
FMO2-HF: Total energy	-146147.428653
FMO2-MP2: Total energy	-146577.589724

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:9:GLY)

Summations of interaction energy for fragment #1(A:9: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.
-7.423	-3.511	0.496	-2.125	-2.285	-0.002

Interaction energy analysis for fragmet #1(A:9:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

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

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	11	VAL	0	0.008	0.002	3.805	2.585	3.623	-0.012	-0.503	-0.523	0.000
4	A	12	LEU	0	-0.002	0.022	6.824	-0.186	-0.186	0.000	0.000	0.000	0.000
5	A	13	VAL	0	0.003	-0.009	10.103	0.176	0.176	0.000	0.000	0.000	0.000
6	A	14	VAL	0	0.014	0.007	13.274	-0.039	-0.039	0.000	0.000	0.000	0.000
7	A	15	ALA	0	-0.012	-0.010	16.424	0.035	0.035	0.000	0.000	0.000	0.000
8	A	16	ASP	-1	-0.796	-0.869	19.538	0.001	0.001	0.000	0.000	0.000	0.000
9	A	17	ASP	-1	-0.862	-0.950	22.884	-0.035	-0.035	0.000	0.000	0.000	0.000
10	A	18	PHE	0	0.027	0.009	22.694	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	19	THR	0	0.012	0.001	22.923	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	20	GLY	0	0.022	0.026	21.392	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	21	ALA	0	-0.008	-0.018	18.512	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	22	ASN	0	0.005	-0.003	18.051	-0.049	-0.049	0.000	0.000	0.000	0.000
15	A	23	ASP	-1	-0.908	-0.947	19.037	-0.095	-0.095	0.000	0.000	0.000	0.000
16	A	24	ALA	0	-0.024	-0.017	14.784	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	25	GLY	0	0.013	0.010	14.663	-0.047	-0.047	0.000	0.000	0.000	0.000
18	A	26	VAL	0	-0.021	-0.017	15.325	-0.050	-0.050	0.000	0.000	0.000	0.000
19	A	27	GLY	0	0.052	0.034	15.645	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	28	LEU	0	-0.018	-0.028	9.099	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	29	ALA	0	0.011	0.007	12.245	-0.059	-0.059	0.000	0.000	0.000	0.000
22	A	30	GLN	0	-0.063	-0.027	14.491	0.016	0.016	0.000	0.000	0.000	0.000
23	A	31	HIS	0	-0.055	-0.032	11.717	0.021	0.021	0.000	0.000	0.000	0.000
24	A	32	GLY	0	-0.008	-0.018	11.349	-0.038	-0.038	0.000	0.000	0.000	0.000
25	A	33	ALA	0	-0.032	0.013	9.459	-0.073	-0.073	0.000	0.000	0.000	0.000
26	A	34	ARG	1	0.858	0.906	7.366	1.489	1.489	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.009	0.006	10.485	-0.176	-0.176	0.000	0.000	0.000	0.000
28	A	36	SER	0	-0.024	-0.005	12.713	0.119	0.119	0.000	0.000	0.000	0.000
29	A	37	VAL	0	0.016	0.003	14.815	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	38	VAL	0	-0.001	0.006	15.696	0.003	0.003	0.000	0.000	0.000	0.000
31	A	39	PHE	0	-0.062	-0.042	18.514	0.023	0.023	0.000	0.000	0.000	0.000
32	A	40	ASP	-1	-0.818	-0.901	21.384	-0.088	-0.088	0.000	0.000	0.000	0.000
33	A	41	VAL	0	0.040	0.006	17.886	-0.022	-0.022	0.000	0.000	0.000	0.000
34	A	42	ASN	0	-0.025	-0.014	18.654	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	43	THR	0	-0.094	-0.041	20.265	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	44	LEU	0	-0.013	-0.016	13.342	-0.035	-0.035	0.000	0.000	0.000	0.000
37	A	45	HIS	0	0.005	0.006	15.141	0.017	0.017	0.000	0.000	0.000	0.000
38	A	46	ALA	0	0.063	0.012	11.670	-0.053	-0.053	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.925	-0.956	10.975	-0.645	-0.645	0.000	0.000	0.000	0.000
40	A	48	LEU	0	-0.072	-0.037	12.561	-0.058	-0.058	0.000	0.000	0.000	0.000
41	A	49	LEU	0	-0.067	-0.013	7.490	-0.061	-0.061	0.000	0.000	0.000	0.000
42	A	50	GLY	0	-0.078	-0.004	6.727	-0.464	-0.464	0.000	0.000	0.000	0.000
43	A	51	ASP	-1	-0.823	-0.911	6.086	-1.607	-1.607	0.000	0.000	0.000	0.000
44	A	52	ALA	0	0.028	-0.011	6.258	-0.596	-0.596	0.000	0.000	0.000	0.000
45	A	53	VAL	0	0.041	0.040	8.957	0.149	0.149	0.000	0.000	0.000	0.000
46	A	54	VAL	0	-0.019	-0.008	11.924	0.075	0.075	0.000	0.000	0.000	0.000
47	A	55	ILE	0	0.018	0.005	14.792	0.001	0.001	0.000	0.000	0.000	0.000
48	A	56	ASN	0	0.020	0.009	17.498	0.039	0.039	0.000	0.000	0.000	0.000
49	A	57	THR	0	0.003	-0.023	20.348	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	58	ASP	-1	-0.953	-0.975	22.766	-0.035	-0.035	0.000	0.000	0.000	0.000
51	A	59	SER	0	-0.047	-0.044	24.952	0.000	0.000	0.000	0.000	0.000	0.000
52	A	60	ARG	1	0.833	0.904	25.021	0.011	0.011	0.000	0.000	0.000	0.000
53	A	61	ALA	0	-0.002	-0.013	28.546	0.005	0.005	0.000	0.000	0.000	0.000
54	A	62	ALA	0	-0.050	-0.008	29.204	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	63	ARG	1	0.847	0.896	31.292	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	64	ASP	-1	-0.787	-0.885	29.759	0.036	0.036	0.000	0.000	0.000	0.000
57	A	65	ASP	-1	-0.786	-0.898	28.551	0.027	0.027	0.000	0.000	0.000	0.000
58	A	66	VAL	0	-0.035	-0.016	28.185	0.000	0.000	0.000	0.000	0.000	0.000
59	A	67	ALA	0	-0.008	-0.002	26.036	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	68	SER	0	-0.014	0.000	24.145	0.005	0.005	0.000	0.000	0.000	0.000
61	A	69	GLN	0	0.035	0.011	23.179	0.004	0.004	0.000	0.000	0.000	0.000
62	A	70	ARG	1	0.904	0.943	22.853	0.020	0.020	0.000	0.000	0.000	0.000
63	A	71	THR	0	-0.036	-0.010	18.881	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	72	ALA	0	0.020	0.005	18.408	0.007	0.007	0.000	0.000	0.000	0.000
65	A	73	ALA	0	-0.026	-0.014	18.398	0.003	0.003	0.000	0.000	0.000	0.000
66	A	74	ALA	0	-0.013	-0.001	16.667	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	75	VAL	0	-0.001	-0.002	13.005	-0.029	-0.029	0.000	0.000	0.000	0.000
68	A	76	ALA	0	0.036	0.024	13.727	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	77	ALA	0	-0.015	0.000	15.374	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	78	TRP	0	0.020	0.002	6.179	0.053	0.053	0.000	0.000	0.000	0.000
71	A	79	GLN	0	-0.008	-0.022	10.850	-0.113	-0.113	0.000	0.000	0.000	0.000
72	A	80	ALA	0	-0.046	-0.010	11.906	-0.023	-0.023	0.000	0.000	0.000	0.000
73	A	81	VAL	0	-0.051	-0.016	11.424	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	82	GLY	0	-0.026	-0.016	9.958	-0.097	-0.097	0.000	0.000	0.000	0.000
75	A	83	GLY	0	-0.022	0.006	7.050	-0.154	-0.154	0.000	0.000	0.000	0.000
76	A	84	LYS	1	0.944	0.959	3.850	0.527	0.668	0.000	-0.023	-0.119	0.000
77	A	85	GLY	0	-0.016	-0.025	3.036	-0.928	0.509	0.219	-0.990	-0.666	-0.005
78	A	86	TRP	0	-0.011	0.000	4.015	-1.439	-1.174	0.013	-0.039	-0.239	0.001
79	A	87	ILE	0	0.053	0.028	7.094	-0.513	-0.513	0.000	0.000	0.000	0.000
80	A	88	ILE	0	-0.007	-0.003	10.455	0.047	0.047	0.000	0.000	0.000	0.000
81	A	89	LYS	1	0.865	0.945	13.184	-0.139	-0.139	0.000	0.000	0.000	0.000
82	A	90	LYS	1	0.902	0.944	16.187	0.034	0.034	0.000	0.000	0.000	0.000
83	A	91	ILE	0	0.011	-0.003	18.428	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	92	ASP	-1	-0.731	-0.830	22.002	0.010	0.010	0.000	0.000	0.000	0.000
85	A	93	SER	0	-0.009	-0.006	24.292	0.009	0.009	0.000	0.000	0.000	0.000
86	A	94	THR	0	-0.082	-0.062	25.368	0.004	0.004	0.000	0.000	0.000	0.000
87	A	95	LEU	0	0.021	0.012	26.527	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	96	ARG	1	0.879	0.920	28.435	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	97	GLY	0	0.049	0.021	27.908	0.000	0.000	0.000	0.000	0.000	0.000
90	A	98	ASN	0	-0.037	-0.006	27.180	0.009	0.009	0.000	0.000	0.000	0.000
91	A	99	LEU	0	0.010	0.005	24.922	0.007	0.007	0.000	0.000	0.000	0.000
92	A	100	GLY	0	0.077	0.031	24.765	0.013	0.013	0.000	0.000	0.000	0.000
93	A	101	ALA	0	0.014	0.007	25.518	0.012	0.012	0.000	0.000	0.000	0.000
94	A	102	GLU	-1	-0.796	-0.883	22.093	0.043	0.043	0.000	0.000	0.000	0.000
95	A	103	VAL	0	-0.008	-0.005	20.611	0.016	0.016	0.000	0.000	0.000	0.000
96	A	104	ALA	0	0.005	0.001	20.638	0.026	0.026	0.000	0.000	0.000	0.000
97	A	105	ALA	0	-0.028	-0.004	21.682	0.015	0.015	0.000	0.000	0.000	0.000
98	A	106	ALA	0	0.016	-0.004	16.751	0.009	0.009	0.000	0.000	0.000	0.000
99	A	107	LEU	0	-0.029	-0.010	16.682	0.038	0.038	0.000	0.000	0.000	0.000
100	A	108	SER	0	-0.062	-0.028	17.930	0.030	0.030	0.000	0.000	0.000	0.000
101	A	109	ALA	0	0.013	0.005	16.651	0.007	0.007	0.000	0.000	0.000	0.000
102	A	110	ALA	0	-0.051	-0.030	13.473	0.014	0.014	0.000	0.000	0.000	0.000
103	A	111	ASP	-1	-0.956	-0.955	13.938	0.357	0.357	0.000	0.000	0.000	0.000
104	A	112	VAL	0	-0.032	-0.001	12.810	0.049	0.049	0.000	0.000	0.000	0.000
105	A	113	PRO	0	0.001	-0.007	16.200	-0.054	-0.054	0.000	0.000	0.000	0.000
106	A	114	VAL	0	0.033	0.026	17.502	-0.044	-0.044	0.000	0.000	0.000	0.000
107	A	115	ALA	0	-0.006	-0.001	16.703	0.065	0.065	0.000	0.000	0.000	0.000
108	A	116	LEU	0	-0.035	-0.014	15.336	-0.031	-0.031	0.000	0.000	0.000	0.000
109	A	117	ILE	0	-0.006	-0.016	17.848	0.000	0.000	0.000	0.000	0.000	0.000
110	A	118	ALA	0	0.040	0.023	18.482	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	119	ALA	0	0.024	-0.004	19.678	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	120	ALA	0	-0.016	0.019	22.248	-0.020	-0.020	0.000	0.000	0.000	0.000
113	A	121	SER	0	0.019	-0.015	21.585	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	122	PRO	0	0.062	0.035	22.471	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	123	THR	0	-0.014	0.005	23.328	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	124	LEU	0	0.004	0.006	23.671	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	125	GLY	0	0.013	0.009	27.270	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	126	ARG	1	0.828	0.922	26.312	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	127	VAL	0	0.020	0.012	26.314	0.005	0.005	0.000	0.000	0.000	0.000
120	A	128	THR	0	-0.050	-0.022	26.066	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.917	0.961	27.973	-0.051	-0.051	0.000	0.000	0.000	0.000
122	A	130	GLN	0	0.002	-0.009	30.842	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	131	GLY	0	0.059	0.044	28.907	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	132	GLU	-1	-0.898	-0.946	29.979	0.060	0.060	0.000	0.000	0.000	0.000
125	A	133	VAL	0	-0.005	0.005	27.698	0.000	0.000	0.000	0.000	0.000	0.000
126	A	134	TRP	0	-0.042	-0.033	30.298	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	135	VAL	0	0.013	-0.005	30.917	0.000	0.000	0.000	0.000	0.000	0.000
128	A	136	ASN	0	-0.028	-0.021	32.636	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	137	GLY	0	-0.017	-0.007	34.657	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	138	ARG	1	0.972	0.996	36.269	-0.019	-0.019	0.000	0.000	0.000	0.000
131	A	139	ARG	1	0.895	0.948	35.257	-0.051	-0.051	0.000	0.000	0.000	0.000
132	A	140	LEU	0	0.061	0.018	31.006	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	141	THR	0	-0.027	-0.011	34.606	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.945	-0.956	37.754	0.027	0.027	0.000	0.000	0.000	0.000
135	A	143	THR	0	-0.111	-0.070	35.610	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	144	GLU	-1	-0.880	-0.958	38.046	0.003	0.003	0.000	0.000	0.000	0.000
137	A	145	PHE	0	-0.045	-0.029	32.208	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	146	ALA	0	-0.008	0.007	34.956	0.001	0.001	0.000	0.000	0.000	0.000
139	A	147	SER	0	-0.050	-0.021	37.038	0.001	0.001	0.000	0.000	0.000	0.000
140	A	148	ASP	-1	-0.881	-0.902	38.192	0.006	0.006	0.000	0.000	0.000	0.000
141	A	149	PRO	0	-0.076	-0.075	37.389	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	150	LYS	1	0.901	0.937	35.145	0.008	0.008	0.000	0.000	0.000	0.000
143	A	151	THR	0	0.018	0.008	32.039	0.000	0.000	0.000	0.000	0.000	0.000
144	A	152	PRO	0	0.017	0.025	34.527	0.001	0.001	0.000	0.000	0.000	0.000
145	A	153	VAL	0	0.000	0.009	32.540	0.003	0.003	0.000	0.000	0.000	0.000
146	A	154	THR	0	0.020	0.004	35.189	0.000	0.000	0.000	0.000	0.000	0.000
147	A	155	SER	0	0.030	0.004	34.508	0.001	0.001	0.000	0.000	0.000	0.000
148	A	156	ALA	0	0.021	0.013	33.003	0.000	0.000	0.000	0.000	0.000	0.000
149	A	157	SER	0	0.020	0.024	31.609	0.006	0.006	0.000	0.000	0.000	0.000
150	A	158	ILE	0	0.074	0.022	25.353	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	159	ALA	0	0.047	0.021	28.923	0.002	0.002	0.000	0.000	0.000	0.000
152	A	160	ALA	0	-0.020	-0.013	30.087	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	161	ARG	1	0.796	0.889	29.950	-0.055	-0.055	0.000	0.000	0.000	0.000
154	A	162	LEU	0	-0.027	-0.010	24.874	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	163	ALA	0	0.029	0.010	28.943	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	164	GLU	-1	-0.931	-0.946	31.876	0.046	0.046	0.000	0.000	0.000	0.000
157	A	165	GLN	0	-0.052	-0.037	29.121	0.001	0.001	0.000	0.000	0.000	0.000
158	A	166	THR	0	-0.053	-0.017	26.345	0.002	0.002	0.000	0.000	0.000	0.000
159	A	167	ALA	0	0.020	0.008	29.376	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	168	LEU	0	-0.043	-0.020	23.710	0.003	0.003	0.000	0.000	0.000	0.000
161	A	169	PRO	0	0.025	0.021	27.325	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	170	VAL	0	0.018	0.003	26.406	0.017	0.017	0.000	0.000	0.000	0.000
163	A	171	ALA	0	0.010	0.006	26.474	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	172	GLU	-1	-0.908	-0.943	26.472	0.116	0.116	0.000	0.000	0.000	0.000
165	A	173	ILE	0	-0.019	-0.003	23.267	0.001	0.001	0.000	0.000	0.000	0.000
166	A	174	HIS	0	0.004	-0.019	26.509	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	175	LEU	0	-0.019	-0.021	26.230	0.008	0.008	0.000	0.000	0.000	0.000
168	A	176	ASP	-1	-0.912	-0.960	27.579	0.100	0.100	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.878	-0.939	27.133	0.162	0.162	0.000	0.000	0.000	0.000
170	A	178	VAL	0	-0.044	-0.025	22.292	0.016	0.016	0.000	0.000	0.000	0.000
171	A	179	ARG	1	0.852	0.898	23.401	-0.087	-0.087	0.000	0.000	0.000	0.000
172	A	180	GLN	0	-0.028	0.016	25.377	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	181	ALA	0	0.027	-0.002	23.342	0.016	0.016	0.000	0.000	0.000	0.000
174	A	182	ASN	0	-0.039	-0.021	22.390	0.021	0.021	0.000	0.000	0.000	0.000
175	A	183	LEU	0	0.064	0.045	19.606	0.009	0.009	0.000	0.000	0.000	0.000
176	A	184	ALA	0	0.055	0.017	17.997	0.005	0.005	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.004	0.004	19.640	0.020	0.020	0.000	0.000	0.000	0.000
178	A	186	ARG	1	0.887	0.947	22.638	-0.177	-0.177	0.000	0.000	0.000	0.000
179	A	187	LEU	0	-0.005	-0.014	17.902	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	188	GLN	0	-0.005	-0.003	18.920	0.044	0.044	0.000	0.000	0.000	0.000
181	A	189	GLN	0	0.004	0.012	21.186	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	190	LEU	0	-0.016	-0.011	23.643	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	191	ALA	0	-0.017	-0.018	20.478	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	192	ASP	-1	-0.919	-0.957	22.503	0.258	0.258	0.000	0.000	0.000	0.000
185	A	193	GLU	-1	-1.006	-1.005	24.760	0.148	0.148	0.000	0.000	0.000	0.000
186	A	194	GLY	0	-0.029	-0.005	25.728	-0.016	-0.016	0.000	0.000	0.000	0.000
187	A	195	THR	0	-0.041	-0.021	24.474	-0.014	-0.014	0.000	0.000	0.000	0.000
188	A	196	ARG	1	0.822	0.906	20.211	-0.229	-0.229	0.000	0.000	0.000	0.000
189	A	197	LEU	0	-0.026	-0.013	21.422	0.027	0.027	0.000	0.000	0.000	0.000
190	A	198	ILE	0	0.041	0.020	20.601	-0.020	-0.020	0.000	0.000	0.000	0.000
191	A	199	ILE	0	-0.022	-0.003	21.934	0.013	0.013	0.000	0.000	0.000	0.000
192	A	200	LEU	0	-0.001	0.003	19.793	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	201	ASP	-1	-0.731	-0.868	23.754	0.099	0.099	0.000	0.000	0.000	0.000
194	A	202	THR	0	-0.114	-0.080	22.379	0.018	0.018	0.000	0.000	0.000	0.000
195	A	203	ASP	-1	-0.944	-0.973	24.818	0.054	0.054	0.000	0.000	0.000	0.000
196	A	204	VAL	0	-0.007	-0.009	24.292	-0.012	-0.012	0.000	0.000	0.000	0.000
197	A	205	GLN	0	0.011	-0.013	17.502	0.008	0.008	0.000	0.000	0.000	0.000
198	A	206	ASP	-1	-0.872	-0.940	19.818	0.101	0.101	0.000	0.000	0.000	0.000
199	A	207	ASP	-1	-0.749	-0.863	20.382	0.135	0.135	0.000	0.000	0.000	0.000
200	A	208	LEU	0	-0.012	-0.007	17.440	0.026	0.026	0.000	0.000	0.000	0.000
201	A	209	THR	0	0.007	0.003	15.558	0.040	0.040	0.000	0.000	0.000	0.000
202	A	210	HIS	0	-0.054	-0.008	15.706	0.058	0.058	0.000	0.000	0.000	0.000
203	A	211	ILE	0	0.015	0.004	16.414	0.042	0.042	0.000	0.000	0.000	0.000
204	A	212	VAL	0	0.007	0.002	11.025	0.072	0.072	0.000	0.000	0.000	0.000
205	A	213	ASN	0	-0.018	-0.021	12.495	0.163	0.163	0.000	0.000	0.000	0.000
206	A	214	ALA	0	-0.015	-0.003	14.163	0.052	0.052	0.000	0.000	0.000	0.000
207	A	215	ALA	0	0.010	0.000	12.437	0.034	0.034	0.000	0.000	0.000	0.000
208	A	216	ARG	1	0.883	0.937	6.300	-0.793	-0.793	0.000	0.000	0.000	0.000
209	A	217	ALA	0	-0.043	-0.003	11.246	0.056	0.056	0.000	0.000	0.000	0.000
210	A	218	LEU	0	-0.028	0.002	13.455	-0.088	-0.088	0.000	0.000	0.000	0.000
211	A	219	PRO	0	-0.035	-0.006	12.678	0.121	0.121	0.000	0.000	0.000	0.000
212	A	220	PHE	0	0.010	-0.007	11.808	0.022	0.022	0.000	0.000	0.000	0.000
213	A	221	ARG	1	0.952	0.970	3.228	-6.262	-5.644	0.049	-0.335	-0.332	0.003
214	A	222	PRO	0	0.009	0.026	10.531	-0.089	-0.089	0.000	0.000	0.000	0.000
215	A	223	LEU	0	-0.007	0.005	12.158	0.097	0.097	0.000	0.000	0.000	0.000
216	A	224	LEU	0	0.008	0.007	10.997	-0.047	-0.047	0.000	0.000	0.000	0.000
217	A	225	VAL	0	0.028	0.011	14.546	-0.051	-0.051	0.000	0.000	0.000	0.000
218	A	226	GLY	0	0.062	0.018	17.671	0.004	0.004	0.000	0.000	0.000	0.000
219	A	227	SER	0	-0.035	-0.008	18.838	-0.026	-0.026	0.000	0.000	0.000	0.000
220	A	228	ALA	0	0.016	-0.006	18.062	0.009	0.009	0.000	0.000	0.000	0.000
221	A	229	GLY	0	0.084	0.050	17.613	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	230	LEU	0	0.029	0.027	14.563	0.004	0.004	0.000	0.000	0.000	0.000
223	A	231	SER	0	0.009	-0.010	13.412	0.031	0.031	0.000	0.000	0.000	0.000
224	A	232	ASP	-1	-0.916	-0.951	12.760	-0.086	-0.086	0.000	0.000	0.000	0.000
225	A	233	ALA	0	-0.038	-0.017	13.492	-0.018	-0.018	0.000	0.000	0.000	0.000
226	A	234	LEU	0	-0.012	-0.007	7.584	0.047	0.047	0.000	0.000	0.000	0.000
227	A	235	ALA	0	-0.014	-0.015	8.768	-0.020	-0.020	0.000	0.000	0.000	0.000
228	A	236	THR	0	-0.039	-0.019	9.488	-0.085	-0.085	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.016	-0.010	9.159	-0.010	-0.010	0.000	0.000	0.000	0.000
230	A	238	GLN	0	-0.107	-0.050	2.638	0.743	1.156	0.227	-0.235	-0.406	-0.001
231	A	239	ASP	-1	-0.980	-0.966	5.949	-0.190	-0.190	0.000	0.000	0.000	0.000
232	A	240	PHE	0	-0.002	0.003	5.088	-0.060	-0.060	0.000	0.000	0.000	0.000
233	A	241	THR	0	-0.033	-0.044	8.438	0.141	0.141	0.000	0.000	0.000	0.000
234	A	242	ARG	1	0.950	1.005	10.941	0.193	0.193	0.000	0.000	0.000	0.000
235	A	243	LYS	1	0.926	0.962	13.498	0.366	0.366	0.000	0.000	0.000	0.000
236	A	244	THR	0	0.000	0.013	15.688	-0.027	-0.027	0.000	0.000	0.000	0.000
237	A	245	GLU	-1	-0.916	-0.964	18.897	-0.234	-0.234	0.000	0.000	0.000	0.000
238	A	246	LYS	1	0.919	0.958	20.487	0.188	0.188	0.000	0.000	0.000	0.000
239	A	247	PRO	0	0.008	0.027	21.695	0.007	0.007	0.000	0.000	0.000	0.000
240	A	248	LEU	0	-0.002	-0.004	24.160	0.011	0.011	0.000	0.000	0.000	0.000
241	A	249	LEU	0	0.039	0.031	26.997	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	250	ALA	0	-0.041	-0.028	29.709	0.005	0.005	0.000	0.000	0.000	0.000
243	A	251	VAL	0	0.019	0.017	31.713	0.002	0.002	0.000	0.000	0.000	0.000
244	A	252	VAL	0	-0.028	-0.035	33.970	0.002	0.002	0.000	0.000	0.000	0.000
245	A	253	GLY	0	0.051	0.017	36.588	0.001	0.001	0.000	0.000	0.000	0.000
246	A	254	SER	0	-0.055	-0.023	39.042	0.004	0.004	0.000	0.000	0.000	0.000
247	A	255	MET	0	0.028	0.022	39.151	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	256	SER	0	-0.055	-0.022	40.406	0.002	0.002	0.000	0.000	0.000	0.000
249	A	257	ASP	-1	-0.808	-0.932	39.163	-0.022	-0.022	0.000	0.000	0.000	0.000
250	A	258	ILE	0	-0.054	-0.016	36.423	0.000	0.000	0.000	0.000	0.000	0.000
251	A	259	ALA	0	0.022	0.017	35.636	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	260	GLN	0	0.032	0.013	34.149	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.930	0.967	32.794	0.020	0.020	0.000	0.000	0.000	0.000
254	A	262	GLN	0	-0.039	-0.014	31.210	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	263	ILE	0	0.016	0.007	29.738	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	264	ALA	0	-0.065	-0.030	28.338	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	265	ALA	0	0.051	0.019	26.912	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	266	ALA	0	0.009	-0.009	24.847	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	267	ARG	1	0.935	0.967	23.693	0.030	0.030	0.000	0.000	0.000	0.000
260	A	268	LEU	0	-0.059	-0.021	22.460	0.001	0.001	0.000	0.000	0.000	0.000
261	A	269	ARG	1	0.728	0.836	19.544	0.164	0.164	0.000	0.000	0.000	0.000
262	A	270	SER	0	0.018	0.010	14.554	0.000	0.000	0.000	0.000	0.000	0.000
263	A	271	ASP	-1	-0.778	-0.864	17.018	-0.202	-0.202	0.000	0.000	0.000	0.000
264	A	272	VAL	0	-0.044	-0.018	18.655	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	273	THR	0	0.010	0.006	22.148	0.011	0.011	0.000	0.000	0.000	0.000
266	A	274	LEU	0	-0.078	-0.042	24.446	0.001	0.001	0.000	0.000	0.000	0.000
267	A	275	VAL	0	0.048	0.020	28.097	0.001	0.001	0.000	0.000	0.000	0.000
268	A	276	GLU	-1	-0.915	-0.963	30.823	-0.040	-0.040	0.000	0.000	0.000	0.000
269	A	277	ILE	0	-0.037	-0.015	33.826	0.001	0.001	0.000	0.000	0.000	0.000
270	A	278	ASP	-1	-0.827	-0.942	37.301	-0.026	-0.026	0.000	0.000	0.000	0.000
271	A	279	ILE	0	0.005	-0.007	39.930	0.000	0.000	0.000	0.000	0.000	0.000
272	A	280	ASN	0	-0.029	-0.011	43.229	0.001	0.001	0.000	0.000	0.000	0.000
273	A	281	ALA	0	-0.030	-0.017	41.700	0.001	0.001	0.000	0.000	0.000	0.000
274	A	282	LEU	0	-0.002	0.003	42.554	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	283	PHE	0	-0.034	-0.015	45.175	0.000	0.000	0.000	0.000	0.000	0.000
276	A	284	SER	0	-0.058	-0.005	45.451	0.001	0.001	0.000	0.000	0.000	0.000
277	A	285	PRO	0	0.050	0.001	47.380	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	286	ASP	-1	-0.905	-0.952	43.394	-0.032	-0.032	0.000	0.000	0.000	0.000
279	A	287	SER	0	-0.003	0.005	42.994	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	288	SER	0	0.008	0.003	42.080	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	289	THR	0	0.020	0.010	39.817	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	290	VAL	0	0.016	0.002	38.043	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	291	MET	0	-0.024	0.004	37.403	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	292	ALA	0	0.010	-0.003	36.922	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	293	SER	0	0.014	0.008	33.487	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	294	GLN	0	0.069	0.073	32.707	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	295	CYS	0	-0.006	-0.004	32.205	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	296	GLU	-1	-0.906	-0.967	29.562	-0.100	-0.100	0.000	0.000	0.000	0.000
289	A	297	ASP	-1	-0.922	-0.956	28.509	-0.077	-0.077	0.000	0.000	0.000	0.000
290	A	298	ALA	0	-0.024	-0.031	27.389	-0.009	-0.009	0.000	0.000	0.000	0.000
291	A	299	LEU	0	-0.022	-0.004	27.233	-0.012	-0.012	0.000	0.000	0.000	0.000
292	A	300	LYS	1	0.932	0.980	24.260	0.083	0.083	0.000	0.000	0.000	0.000
293	A	301	ALA	0	0.027	0.038	22.919	-0.016	-0.016	0.000	0.000	0.000	0.000
294	A	302	LEU	0	-0.006	-0.010	22.277	-0.018	-0.018	0.000	0.000	0.000	0.000
295	A	303	THR	0	-0.044	-0.037	22.968	-0.018	-0.018	0.000	0.000	0.000	0.000
296	A	304	ASN	0	-0.110	-0.065	18.653	-0.035	-0.035	0.000	0.000	0.000	0.000
297	A	305	GLY	0	0.021	0.002	18.008	-0.026	-0.026	0.000	0.000	0.000	0.000
298	A	306	HIS	0	-0.004	0.005	17.026	0.001	0.001	0.000	0.000	0.000	0.000
299	A	307	HIS	0	-0.006	-0.003	20.890	0.020	0.020	0.000	0.000	0.000	0.000
300	A	308	CYS	0	0.010	0.019	23.910	0.006	0.006	0.000	0.000	0.000	0.000
301	A	309	ILE	0	-0.046	-0.024	26.697	0.004	0.004	0.000	0.000	0.000	0.000
302	A	310	ILE	0	0.041	0.024	29.524	0.004	0.004	0.000	0.000	0.000	0.000
303	A	311	ARG	1	0.849	0.925	32.316	0.045	0.045	0.000	0.000	0.000	0.000
304	A	312	THR	0	0.044	0.025	35.130	0.000	0.000	0.000	0.000	0.000	0.000
305	A	313	CYS	0	-0.024	-0.006	37.106	0.000	0.000	0.000	0.000	0.000	0.000
306	A	333	GLN	0	-0.022	-0.032	52.169	0.000	0.000	0.000	0.000	0.000	0.000
307	A	334	GLN	0	0.096	0.050	52.478	0.000	0.000	0.000	0.000	0.000	0.000
308	A	335	LEU	0	-0.019	0.003	47.714	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	336	GLY	0	0.032	0.006	47.130	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	337	GLU	-1	-0.877	-0.940	46.978	-0.031	-0.031	0.000	0.000	0.000	0.000
311	A	338	THR	0	0.001	0.002	47.043	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	339	ILE	0	-0.004	-0.006	42.448	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	340	SER	0	-0.056	-0.024	43.205	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	341	HIS	0	0.018	0.008	43.843	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	342	TYR	0	-0.017	-0.039	39.118	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	343	LEU	0	0.025	0.009	37.669	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	344	GLY	0	0.002	0.010	39.447	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	345	GLU	-1	-0.825	-0.891	40.949	-0.054	-0.054	0.000	0.000	0.000	0.000
319	A	346	LEU	0	0.014	0.003	35.129	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	347	THR	0	-0.024	-0.025	35.626	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	348	ARG	1	0.779	0.856	36.540	0.052	0.052	0.000	0.000	0.000	0.000
322	A	349	SER	0	-0.032	-0.026	37.613	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	350	ILE	0	0.006	0.001	31.721	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	351	VAL	0	-0.039	-0.025	33.380	-0.006	-0.006	0.000	0.000	0.000	0.000
325	A	352	GLN	0	-0.031	-0.013	34.891	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	353	ALA	0	-0.011	0.018	33.351	0.000	0.000	0.000	0.000	0.000	0.000
327	A	354	LEU	0	-0.065	-0.018	28.637	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	367	LEU	0	-0.031	0.001	24.457	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	368	PRO	0	0.001	0.002	27.732	0.007	0.007	0.000	0.000	0.000	0.000
330	A	369	GLY	0	0.005	-0.027	26.927	0.001	0.001	0.000	0.000	0.000	0.000
331	A	370	GLY	0	-0.024	-0.018	27.844	0.004	0.004	0.000	0.000	0.000	0.000
332	A	371	LEU	0	0.001	0.016	30.504	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	372	TYR	0	0.008	0.003	32.309	0.004	0.004	0.000	0.000	0.000	0.000
334	A	373	LEU	0	0.017	0.021	34.047	0.001	0.001	0.000	0.000	0.000	0.000
335	A	374	SER	0	-0.043	-0.025	37.352	0.003	0.003	0.000	0.000	0.000	0.000
336	A	375	GLY	0	0.046	0.021	39.115	0.000	0.000	0.000	0.000	0.000	0.000
337	A	376	GLY	0	0.021	-0.015	41.826	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	377	ASP	-1	-0.839	-0.923	44.535	-0.040	-0.040	0.000	0.000	0.000	0.000
339	A	378	ILE	0	0.000	0.001	39.291	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	379	ALA	0	-0.017	-0.011	41.043	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	380	ILE	0	-0.003	0.001	42.025	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	381	ALA	0	0.037	0.028	44.284	0.000	0.000	0.000	0.000	0.000	0.000
343	A	382	VAL	0	0.039	0.009	38.404	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	383	ALA	0	-0.025	-0.013	41.830	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	384	THR	0	-0.028	-0.027	42.764	0.000	0.000	0.000	0.000	0.000	0.000
346	A	385	ALA	0	-0.001	0.015	42.647	0.000	0.000	0.000	0.000	0.000	0.000
347	A	386	LEU	0	-0.050	-0.019	38.164	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	387	GLY	0	0.024	0.008	42.208	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	388	ALA	0	-0.043	-0.017	43.143	0.000	0.000	0.000	0.000	0.000	0.000
350	A	389	THR	0	0.017	0.010	45.118	0.002	0.002	0.000	0.000	0.000	0.000
351	A	390	GLY	0	-0.025	-0.022	46.357	0.003	0.003	0.000	0.000	0.000	0.000
352	A	391	PHE	0	-0.028	-0.004	39.402	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	392	GLN	0	-0.009	0.000	42.750	0.000	0.000	0.000	0.000	0.000	0.000
354	A	393	ILE	0	0.011	0.007	41.720	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	394	LYS	1	0.896	0.943	38.597	0.072	0.072	0.000	0.000	0.000	0.000
356	A	395	GLY	0	0.012	0.005	39.025	0.001	0.001	0.000	0.000	0.000	0.000
357	A	396	GLN	0	-0.053	-0.030	38.273	0.002	0.002	0.000	0.000	0.000	0.000
358	A	397	ILE	0	0.038	0.028	31.923	0.000	0.000	0.000	0.000	0.000	0.000
359	A	398	ALA	0	0.076	0.020	33.064	0.004	0.004	0.000	0.000	0.000	0.000
360	A	399	SER	0	-0.055	-0.035	34.852	0.003	0.003	0.000	0.000	0.000	0.000
361	A	400	CYS	0	-0.086	-0.026	37.300	0.003	0.003	0.000	0.000	0.000	0.000
362	A	401	VAL	0	0.022	0.023	34.632	0.001	0.001	0.000	0.000	0.000	0.000
363	A	402	PRO	0	-0.002	0.018	37.315	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	403	TRP	0	0.055	0.022	35.486	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	404	GLY	0	0.026	0.001	37.438	0.003	0.003	0.000	0.000	0.000	0.000
366	A	405	TYR	0	0.012	0.018	34.631	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	406	LEU	0	0.027	0.018	39.297	0.005	0.005	0.000	0.000	0.000	0.000
368	A	407	LEU	0	-0.052	-0.025	41.483	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	408	ASN	0	-0.026	-0.032	44.293	0.001	0.001	0.000	0.000	0.000	0.000
370	A	409	SER	0	0.045	0.046	40.548	0.001	0.001	0.000	0.000	0.000	0.000
371	A	410	ILE	0	0.012	-0.009	39.062	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	411	VAL	0	0.018	0.020	35.598	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	412	GLY	0	-0.014	0.007	36.145	-0.005	-0.005	0.000	0.000	0.000	0.000
374	A	413	MET	0	-0.052	-0.033	35.960	0.004	0.004	0.000	0.000	0.000	0.000
375	A	414	THR	0	0.001	-0.004	31.954	-0.007	-0.007	0.000	0.000	0.000	0.000
376	A	415	PRO	0	-0.046	-0.016	31.203	0.008	0.008	0.000	0.000	0.000	0.000
377	A	416	VAL	0	0.018	0.009	33.617	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	417	MET	0	-0.021	-0.021	31.410	0.002	0.002	0.000	0.000	0.000	0.000
379	A	418	THR	0	-0.023	-0.006	36.077	0.003	0.003	0.000	0.000	0.000	0.000
380	A	419	LYS	1	0.888	0.934	36.348	0.047	0.047	0.000	0.000	0.000	0.000
381	A	420	ALA	0	0.041	0.046	39.441	0.001	0.001	0.000	0.000	0.000	0.000
382	A	421	GLY	0	0.058	0.017	41.414	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	422	GLY	0	-0.024	-0.023	41.351	0.001	0.001	0.000	0.000	0.000	0.000
384	A	423	PHE	0	-0.004	0.004	40.657	0.001	0.001	0.000	0.000	0.000	0.000
385	A	424	GLY	0	0.089	0.045	37.104	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	425	ASN	0	-0.016	-0.017	33.688	0.001	0.001	0.000	0.000	0.000	0.000
387	A	426	GLU	-1	-0.901	-0.969	30.228	-0.033	-0.033	0.000	0.000	0.000	0.000
388	A	427	THR	0	0.051	0.024	28.694	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	428	THR	0	0.006	0.015	29.807	-0.004	-0.004	0.000	0.000	0.000	0.000
390	A	429	LEU	0	0.024	0.003	28.673	-0.004	-0.004	0.000	0.000	0.000	0.000
391	A	430	LEU	0	0.045	0.019	24.363	-0.008	-0.008	0.000	0.000	0.000	0.000
392	A	431	ASP	-1	-0.889	-0.939	26.329	-0.085	-0.085	0.000	0.000	0.000	0.000
393	A	432	VAL	0	-0.065	-0.039	28.583	-0.006	-0.006	0.000	0.000	0.000	0.000
394	A	433	LEU	0	-0.030	-0.012	23.685	-0.006	-0.006	0.000	0.000	0.000	0.000
395	A	434	ARG	1	0.983	1.006	22.384	0.127	0.127	0.000	0.000	0.000	0.000
396	A	435	PHE	0	-0.004	-0.004	25.009	-0.008	-0.008	0.000	0.000	0.000	0.000
397	A	436	ILE	0	-0.034	-0.022	25.315	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	437	GLU	-1	-0.816	-0.906	20.979	-0.204	-0.204	0.000	0.000	0.000	0.000
399	A	438	GLU	-1	-0.971	-0.979	22.851	-0.160	-0.160	0.000	0.000	0.000	0.000
400	A	439	LYS	1	0.829	0.933	22.346	0.211	0.211	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:GLY)