FMO DATABASE

FMODB ID: YYJ72

Calculation Name: 1PW4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1PW4

Chain ID: A

ChEMBL ID:

UniProt ID: P08194

Base Structure: X-ray

Registration Date: 2023-06-19

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	434
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7719535.566909
FMO2-HF: Nuclear repulsion	7548899.764462
FMO2-HF: Total energy	-170635.802447
FMO2-MP2: Total energy	-171124.826605

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:5:PHE)

Summations of interaction energy for fragment #1(A:5:PHE)

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.
-1.445	-0.028	-0.016	-0.59	-0.811	0.002

Interaction energy analysis for fragmet #1(A:5:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.065 / q_NPA : 0.035

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	7	PRO	0	-0.007	0.003	3.876	-0.314	1.059	-0.015	-0.578	-0.780	0.002
4	A	8	ALA	0	0.002	0.001	5.063	-0.759	-0.715	-0.001	-0.012	-0.031	0.000
5	A	9	PRO	0	-0.017	-0.005	7.022	0.232	0.232	0.000	0.000	0.000	0.000
6	A	10	HIS	0	-0.029	-0.018	9.952	0.165	0.165	0.000	0.000	0.000	0.000
7	A	11	LYS	1	0.943	0.985	11.608	0.182	0.182	0.000	0.000	0.000	0.000
8	A	12	ALA	0	0.041	0.032	15.357	-0.042	-0.042	0.000	0.000	0.000	0.000
9	A	13	ARG	1	0.854	0.909	18.275	0.065	0.065	0.000	0.000	0.000	0.000
10	A	14	LEU	0	0.031	0.027	22.094	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	15	PRO	0	-0.011	-0.036	24.582	0.010	0.010	0.000	0.000	0.000	0.000
12	A	16	ALA	0	-0.007	-0.006	27.501	0.007	0.007	0.000	0.000	0.000	0.000
13	A	17	ALA	0	0.041	0.048	29.897	0.001	0.001	0.000	0.000	0.000	0.000
14	A	18	GLU	-1	-0.887	-0.947	31.783	0.042	0.042	0.000	0.000	0.000	0.000
15	A	19	ILE	0	0.017	0.026	25.928	0.007	0.007	0.000	0.000	0.000	0.000
16	A	20	ASP	-1	-0.757	-0.857	28.942	0.055	0.055	0.000	0.000	0.000	0.000
17	A	21	PRO	0	-0.011	-0.002	31.134	0.012	0.012	0.000	0.000	0.000	0.000
18	A	22	THR	0	-0.060	-0.043	26.539	0.014	0.014	0.000	0.000	0.000	0.000
19	A	23	TYR	0	0.003	-0.020	24.838	0.025	0.025	0.000	0.000	0.000	0.000
20	A	24	ARG	1	0.878	0.923	27.619	-0.049	-0.049	0.000	0.000	0.000	0.000
21	A	25	ARG	1	0.961	0.987	27.745	-0.096	-0.096	0.000	0.000	0.000	0.000
22	A	26	LEU	0	0.004	-0.004	21.150	0.019	0.019	0.000	0.000	0.000	0.000
23	A	27	ARG	1	0.874	0.929	24.319	-0.069	-0.069	0.000	0.000	0.000	0.000
24	A	28	TRP	0	0.022	0.013	26.450	0.013	0.013	0.000	0.000	0.000	0.000
25	A	29	GLN	0	0.024	0.014	22.818	0.004	0.004	0.000	0.000	0.000	0.000
26	A	30	ILE	0	-0.023	-0.007	19.762	0.028	0.028	0.000	0.000	0.000	0.000
27	A	31	PHE	0	-0.010	0.009	22.858	0.025	0.025	0.000	0.000	0.000	0.000
28	A	32	LEU	0	0.068	0.026	25.474	0.013	0.013	0.000	0.000	0.000	0.000
29	A	33	GLY	0	0.006	0.011	21.540	0.018	0.018	0.000	0.000	0.000	0.000
30	A	34	ILE	0	0.009	-0.024	19.867	0.035	0.035	0.000	0.000	0.000	0.000
31	A	35	PHE	0	-0.022	0.008	21.993	0.010	0.010	0.000	0.000	0.000	0.000
32	A	36	PHE	0	0.014	-0.005	24.997	0.001	0.001	0.000	0.000	0.000	0.000
33	A	37	GLY	0	0.030	0.019	20.799	0.017	0.017	0.000	0.000	0.000	0.000
34	A	38	TYR	0	-0.012	-0.015	21.585	0.004	0.004	0.000	0.000	0.000	0.000
35	A	39	ALA	0	0.015	0.005	22.724	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	40	ALA	0	0.013	-0.002	22.716	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	41	TYR	0	-0.038	-0.026	16.293	0.006	0.006	0.000	0.000	0.000	0.000
38	A	42	TYR	0	-0.037	-0.034	22.895	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	43	LEU	0	-0.018	0.016	25.354	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	44	VAL	0	0.016	0.011	22.467	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	45	ARG	1	0.831	0.904	24.239	-0.301	-0.301	0.000	0.000	0.000	0.000
42	A	46	LYS	1	0.837	0.893	27.482	-0.203	-0.203	0.000	0.000	0.000	0.000
43	A	47	ASN	0	0.007	0.001	27.565	0.008	0.008	0.000	0.000	0.000	0.000
44	A	48	PHE	0	0.067	0.016	30.004	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	49	ALA	0	0.005	0.009	31.768	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	50	LEU	0	0.007	-0.005	33.624	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	51	ALA	0	0.022	0.017	33.521	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	52	MET	0	-0.040	-0.015	35.580	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	53	PRO	0	0.023	0.030	38.163	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	54	TYR	0	-0.038	-0.011	37.825	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	55	LEU	0	-0.022	-0.015	34.917	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	56	VAL	0	-0.038	-0.030	38.919	0.000	0.000	0.000	0.000	0.000	0.000
53	A	57	GLU	-1	-0.824	-0.873	41.876	0.110	0.110	0.000	0.000	0.000	0.000
54	A	58	GLN	0	-0.033	-0.013	41.150	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	59	GLY	0	0.050	0.020	43.738	0.003	0.003	0.000	0.000	0.000	0.000
56	A	60	PHE	0	-0.053	-0.034	37.086	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	61	SER	0	-0.022	-0.012	41.153	0.003	0.003	0.000	0.000	0.000	0.000
58	A	62	ARG	1	0.812	0.911	40.035	-0.107	-0.107	0.000	0.000	0.000	0.000
59	A	63	GLY	0	0.161	0.079	41.953	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	64	ASP	-1	-0.932	-0.964	37.506	0.134	0.134	0.000	0.000	0.000	0.000
61	A	65	LEU	0	0.068	0.034	35.799	0.007	0.007	0.000	0.000	0.000	0.000
62	A	66	GLY	0	0.067	0.030	35.132	0.012	0.012	0.000	0.000	0.000	0.000
63	A	67	PHE	0	-0.023	-0.023	33.056	0.006	0.006	0.000	0.000	0.000	0.000
64	A	68	ALA	0	-0.006	-0.013	31.839	0.008	0.008	0.000	0.000	0.000	0.000
65	A	69	LEU	0	-0.001	-0.001	30.509	0.018	0.018	0.000	0.000	0.000	0.000
66	A	70	SER	0	-0.007	-0.015	30.567	0.009	0.009	0.000	0.000	0.000	0.000
67	A	71	GLY	0	0.015	0.011	28.524	0.002	0.002	0.000	0.000	0.000	0.000
68	A	72	ILE	0	-0.009	0.006	25.527	0.013	0.013	0.000	0.000	0.000	0.000
69	A	73	SER	0	0.001	-0.034	25.914	0.018	0.018	0.000	0.000	0.000	0.000
70	A	74	ILE	0	0.001	0.012	27.628	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	75	ALA	0	0.017	0.026	22.738	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	76	TYR	0	-0.024	0.005	22.772	0.010	0.010	0.000	0.000	0.000	0.000
73	A	77	GLY	0	0.005	0.006	23.856	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	78	PHE	0	-0.017	-0.019	23.516	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	79	SER	0	-0.035	-0.014	19.376	0.001	0.001	0.000	0.000	0.000	0.000
76	A	80	LYS	1	0.959	0.973	19.957	-0.176	-0.176	0.000	0.000	0.000	0.000
77	A	81	PHE	0	-0.045	-0.019	21.938	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	82	ILE	0	0.032	0.017	16.909	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	83	MET	0	0.024	0.016	14.365	0.022	0.022	0.000	0.000	0.000	0.000
80	A	84	GLY	0	-0.003	0.008	16.043	0.020	0.020	0.000	0.000	0.000	0.000
81	A	85	SER	0	-0.041	-0.025	16.573	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	86	VAL	0	0.017	0.011	10.946	-0.031	-0.031	0.000	0.000	0.000	0.000
83	A	87	SER	0	0.030	0.011	12.033	0.027	0.027	0.000	0.000	0.000	0.000
84	A	88	ASP	-1	-0.902	-0.936	14.153	0.071	0.071	0.000	0.000	0.000	0.000
85	A	89	ARG	1	0.938	0.963	10.309	-0.028	-0.028	0.000	0.000	0.000	0.000
86	A	90	SER	0	-0.028	-0.025	9.428	-0.029	-0.029	0.000	0.000	0.000	0.000
87	A	91	ASN	0	-0.009	-0.019	9.469	-0.153	-0.153	0.000	0.000	0.000	0.000
88	A	92	PRO	0	0.025	0.000	11.494	0.183	0.183	0.000	0.000	0.000	0.000
89	A	93	ARG	1	0.866	0.941	12.626	-0.466	-0.466	0.000	0.000	0.000	0.000
90	A	94	VAL	0	0.013	-0.001	7.756	0.076	0.076	0.000	0.000	0.000	0.000
91	A	95	PHE	0	0.014	-0.008	9.865	0.125	0.125	0.000	0.000	0.000	0.000
92	A	96	LEU	0	0.019	0.033	11.557	0.003	0.003	0.000	0.000	0.000	0.000
93	A	97	PRO	0	0.032	0.013	13.282	-0.019	-0.019	0.000	0.000	0.000	0.000
94	A	98	ALA	0	-0.012	0.008	10.034	0.009	0.009	0.000	0.000	0.000	0.000
95	A	99	GLY	0	0.067	0.015	12.003	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	100	LEU	0	-0.041	0.002	14.574	-0.066	-0.066	0.000	0.000	0.000	0.000
97	A	101	ILE	0	0.029	-0.003	13.838	-0.061	-0.061	0.000	0.000	0.000	0.000
98	A	102	LEU	0	-0.034	-0.004	11.147	-0.039	-0.039	0.000	0.000	0.000	0.000
99	A	103	ALA	0	0.007	-0.007	15.536	-0.086	-0.086	0.000	0.000	0.000	0.000
100	A	104	ALA	0	0.004	-0.004	18.973	-0.058	-0.058	0.000	0.000	0.000	0.000
101	A	105	ALA	0	0.012	0.006	17.769	-0.052	-0.052	0.000	0.000	0.000	0.000
102	A	106	VAL	0	-0.033	-0.011	18.744	-0.048	-0.048	0.000	0.000	0.000	0.000
103	A	107	MET	0	-0.002	0.006	21.253	-0.054	-0.054	0.000	0.000	0.000	0.000
104	A	108	LEU	0	-0.026	-0.014	21.461	-0.034	-0.034	0.000	0.000	0.000	0.000
105	A	109	PHE	0	-0.040	-0.016	22.287	-0.028	-0.028	0.000	0.000	0.000	0.000
106	A	110	MET	0	-0.023	-0.014	24.310	-0.028	-0.028	0.000	0.000	0.000	0.000
107	A	111	GLY	0	0.001	-0.006	27.330	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	112	PHE	0	0.000	-0.001	25.839	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	113	VAL	0	-0.015	0.001	26.415	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	114	PRO	0	0.048	0.017	29.541	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	115	TRP	0	0.019	0.008	26.763	0.004	0.004	0.000	0.000	0.000	0.000
112	A	116	ALA	0	0.015	0.006	27.239	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	117	THR	0	-0.036	-0.027	29.293	0.005	0.005	0.000	0.000	0.000	0.000
114	A	118	SER	0	-0.019	-0.012	31.460	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	119	SER	0	0.009	-0.013	33.280	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	120	ILE	0	0.043	0.024	35.167	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	121	ALA	0	0.026	0.018	33.042	0.001	0.001	0.000	0.000	0.000	0.000
118	A	122	VAL	0	-0.006	0.001	28.527	0.008	0.008	0.000	0.000	0.000	0.000
119	A	123	MET	0	0.019	0.023	28.428	0.019	0.019	0.000	0.000	0.000	0.000
120	A	124	PHE	0	-0.002	0.010	28.404	0.018	0.018	0.000	0.000	0.000	0.000
121	A	125	VAL	0	0.005	0.009	24.453	0.014	0.014	0.000	0.000	0.000	0.000
122	A	126	LEU	0	0.017	0.011	23.696	0.030	0.030	0.000	0.000	0.000	0.000
123	A	127	LEU	0	0.047	0.007	23.665	0.038	0.038	0.000	0.000	0.000	0.000
124	A	128	PHE	0	-0.016	0.003	22.710	0.014	0.014	0.000	0.000	0.000	0.000
125	A	129	LEU	0	-0.011	-0.009	18.838	0.023	0.023	0.000	0.000	0.000	0.000
126	A	130	CYS	0	-0.030	0.001	19.840	0.053	0.053	0.000	0.000	0.000	0.000
127	A	131	GLY	0	0.036	0.000	21.211	0.023	0.023	0.000	0.000	0.000	0.000
128	A	132	TRP	0	-0.022	-0.008	15.755	-0.035	-0.035	0.000	0.000	0.000	0.000
129	A	133	PHE	0	-0.016	-0.022	13.791	0.031	0.031	0.000	0.000	0.000	0.000
130	A	134	GLN	0	-0.016	-0.009	17.545	0.010	0.010	0.000	0.000	0.000	0.000
131	A	135	GLY	0	0.007	0.004	19.954	-0.021	-0.021	0.000	0.000	0.000	0.000
132	A	136	MET	0	-0.062	-0.026	12.791	0.013	0.013	0.000	0.000	0.000	0.000
133	A	137	GLY	0	0.065	0.030	16.629	0.016	0.016	0.000	0.000	0.000	0.000
134	A	138	TRP	0	-0.025	-0.009	18.527	-0.019	-0.019	0.000	0.000	0.000	0.000
135	A	139	PRO	0	0.001	0.000	17.477	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	140	PRO	0	0.009	0.018	15.055	-0.037	-0.037	0.000	0.000	0.000	0.000
137	A	141	CYS	0	0.043	0.038	17.155	-0.030	-0.030	0.000	0.000	0.000	0.000
138	A	142	GLY	0	-0.018	-0.004	20.523	-0.030	-0.030	0.000	0.000	0.000	0.000
139	A	143	ARG	1	0.837	0.909	13.993	-0.132	-0.132	0.000	0.000	0.000	0.000
140	A	144	THR	0	-0.030	-0.036	18.730	-0.017	-0.017	0.000	0.000	0.000	0.000
141	A	145	MET	0	-0.026	-0.009	20.550	-0.021	-0.021	0.000	0.000	0.000	0.000
142	A	146	VAL	0	-0.032	-0.006	22.491	-0.017	-0.017	0.000	0.000	0.000	0.000
143	A	147	HIS	0	-0.031	-0.018	17.418	-0.023	-0.023	0.000	0.000	0.000	0.000
144	A	148	TRP	0	-0.021	0.001	22.830	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	149	TRP	0	0.017	-0.004	25.630	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	150	SER	0	0.002	-0.020	28.659	0.007	0.007	0.000	0.000	0.000	0.000
147	A	151	GLN	0	-0.027	-0.021	30.428	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	152	LYS	1	0.863	0.932	31.923	-0.059	-0.059	0.000	0.000	0.000	0.000
149	A	153	GLU	-1	-0.748	-0.827	28.267	0.090	0.090	0.000	0.000	0.000	0.000
150	A	154	ARG	1	0.813	0.862	30.246	-0.064	-0.064	0.000	0.000	0.000	0.000
151	A	155	GLY	0	0.038	0.025	33.151	0.003	0.003	0.000	0.000	0.000	0.000
152	A	156	GLY	0	0.013	0.010	29.905	0.005	0.005	0.000	0.000	0.000	0.000
153	A	157	ILE	0	0.008	-0.022	26.915	0.011	0.011	0.000	0.000	0.000	0.000
154	A	158	VAL	0	-0.003	0.006	30.253	0.006	0.006	0.000	0.000	0.000	0.000
155	A	159	SER	0	0.002	0.020	31.473	0.005	0.005	0.000	0.000	0.000	0.000
156	A	160	VAL	0	0.027	-0.002	26.158	0.007	0.007	0.000	0.000	0.000	0.000
157	A	161	TRP	0	-0.043	-0.026	28.869	0.015	0.015	0.000	0.000	0.000	0.000
158	A	162	ASN	0	0.001	0.003	30.776	0.004	0.004	0.000	0.000	0.000	0.000
159	A	163	CYS	0	-0.009	0.013	31.578	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	164	ALA	0	0.020	0.020	27.013	0.005	0.005	0.000	0.000	0.000	0.000
161	A	165	HIS	1	0.867	0.916	29.114	-0.188	-0.188	0.000	0.000	0.000	0.000
162	A	166	ASN	0	0.013	0.014	30.280	0.006	0.006	0.000	0.000	0.000	0.000
163	A	167	VAL	0	0.039	0.012	30.592	0.000	0.000	0.000	0.000	0.000	0.000
164	A	168	GLY	0	0.018	0.019	28.678	0.003	0.003	0.000	0.000	0.000	0.000
165	A	169	GLY	0	-0.004	-0.003	29.642	0.007	0.007	0.000	0.000	0.000	0.000
166	A	170	GLY	0	0.022	0.008	31.645	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	171	ILE	0	0.015	0.007	30.748	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	172	PRO	0	-0.028	-0.012	30.557	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	173	PRO	0	0.022	0.014	32.449	0.000	0.000	0.000	0.000	0.000	0.000
170	A	174	LEU	0	0.035	0.015	36.025	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	175	LEU	0	-0.029	-0.011	30.215	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	176	PHE	0	0.020	0.010	34.045	0.004	0.004	0.000	0.000	0.000	0.000
173	A	177	LEU	0	-0.008	-0.001	35.521	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	178	LEU	0	-0.018	-0.009	35.328	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	179	GLY	0	0.047	-0.002	35.127	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	180	MET	0	-0.049	-0.010	35.938	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	181	ALA	0	-0.010	0.001	39.041	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	182	TRP	0	-0.067	-0.043	34.063	0.001	0.001	0.000	0.000	0.000	0.000
179	A	183	PHE	0	-0.019	-0.019	31.512	0.007	0.007	0.000	0.000	0.000	0.000
180	A	184	ASN	0	-0.001	0.007	36.272	0.004	0.004	0.000	0.000	0.000	0.000
181	A	185	ASP	-1	-0.820	-0.905	36.544	0.165	0.165	0.000	0.000	0.000	0.000
182	A	186	TRP	0	0.029	-0.004	37.391	0.009	0.009	0.000	0.000	0.000	0.000
183	A	187	HIS	0	-0.076	-0.032	34.931	0.002	0.002	0.000	0.000	0.000	0.000
184	A	188	ALA	0	0.013	-0.004	32.610	0.006	0.006	0.000	0.000	0.000	0.000
185	A	189	ALA	0	0.058	0.029	32.243	0.020	0.020	0.000	0.000	0.000	0.000
186	A	190	LEU	0	-0.055	-0.014	29.479	0.010	0.010	0.000	0.000	0.000	0.000
187	A	191	TYR	0	0.036	0.021	27.421	0.024	0.024	0.000	0.000	0.000	0.000
188	A	192	MET	0	-0.013	0.025	27.358	0.027	0.027	0.000	0.000	0.000	0.000
189	A	193	PRO	0	-0.009	-0.015	28.379	0.016	0.016	0.000	0.000	0.000	0.000
190	A	194	ALA	0	0.034	0.021	23.785	0.022	0.022	0.000	0.000	0.000	0.000
191	A	195	PHE	0	-0.002	-0.004	23.397	0.053	0.053	0.000	0.000	0.000	0.000
192	A	196	CYS	0	-0.046	-0.020	24.120	0.019	0.019	0.000	0.000	0.000	0.000
193	A	197	ALA	0	0.039	0.016	22.911	0.019	0.019	0.000	0.000	0.000	0.000
194	A	198	ILE	0	0.001	-0.001	18.690	0.046	0.046	0.000	0.000	0.000	0.000
195	A	199	LEU	0	0.019	0.011	19.162	0.059	0.059	0.000	0.000	0.000	0.000
196	A	200	VAL	0	0.001	0.003	21.197	0.004	0.004	0.000	0.000	0.000	0.000
197	A	201	ALA	0	0.006	0.011	16.821	0.004	0.004	0.000	0.000	0.000	0.000
198	A	202	LEU	0	0.007	0.007	15.452	0.063	0.063	0.000	0.000	0.000	0.000
199	A	203	PHE	0	-0.002	0.002	17.731	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	204	ALA	0	0.021	0.004	18.318	-0.028	-0.028	0.000	0.000	0.000	0.000
201	A	205	PHE	0	0.001	-0.004	10.742	0.009	0.009	0.000	0.000	0.000	0.000
202	A	206	ALA	0	-0.020	-0.001	15.786	-0.036	-0.036	0.000	0.000	0.000	0.000
203	A	207	MET	0	-0.028	-0.004	17.859	-0.060	-0.060	0.000	0.000	0.000	0.000
204	A	208	MET	0	0.000	0.019	16.582	-0.037	-0.037	0.000	0.000	0.000	0.000
205	A	209	ARG	1	0.831	0.872	15.863	-0.259	-0.259	0.000	0.000	0.000	0.000
206	A	210	ASP	-1	-0.810	-0.891	14.037	0.238	0.238	0.000	0.000	0.000	0.000
207	A	211	THR	0	0.057	0.018	16.797	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	212	PRO	0	0.006	0.004	17.532	-0.017	-0.017	0.000	0.000	0.000	0.000
209	A	213	GLN	0	-0.085	-0.061	15.438	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	214	SER	0	0.080	0.052	17.442	-0.013	-0.013	0.000	0.000	0.000	0.000
211	A	215	CYS	0	0.005	0.004	20.445	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	216	GLY	0	0.033	0.017	21.776	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	217	LEU	0	-0.007	0.010	22.770	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	218	PRO	0	0.017	0.000	23.412	0.013	0.013	0.000	0.000	0.000	0.000
215	A	219	PRO	0	0.026	0.016	24.023	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	220	ILE	0	-0.022	0.000	27.251	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	221	GLU	-1	-0.883	-0.935	29.699	0.057	0.057	0.000	0.000	0.000	0.000
218	A	222	GLU	-1	-0.860	-0.933	32.277	0.049	0.049	0.000	0.000	0.000	0.000
219	A	223	TYR	0	-0.033	-0.019	33.381	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	224	LYS	1	0.852	0.918	32.489	-0.041	-0.041	0.000	0.000	0.000	0.000
221	A	225	ASN	0	-0.028	-0.018	31.128	0.005	0.005	0.000	0.000	0.000	0.000
222	A	226	ASP	-1	-0.808	-0.851	30.125	0.039	0.039	0.000	0.000	0.000	0.000
223	A	240	THR	0	0.078	0.036	31.706	0.003	0.003	0.000	0.000	0.000	0.000
224	A	241	ALA	0	0.030	0.015	29.335	0.005	0.005	0.000	0.000	0.000	0.000
225	A	242	LYS	1	0.985	0.972	26.698	-0.068	-0.068	0.000	0.000	0.000	0.000
226	A	243	GLN	0	0.060	0.034	31.186	0.005	0.005	0.000	0.000	0.000	0.000
227	A	244	ILE	0	0.053	0.027	33.965	0.001	0.001	0.000	0.000	0.000	0.000
228	A	245	PHE	0	0.017	0.013	33.499	0.001	0.001	0.000	0.000	0.000	0.000
229	A	246	MET	0	0.035	0.010	33.824	0.002	0.002	0.000	0.000	0.000	0.000
230	A	247	GLN	0	-0.023	-0.007	37.636	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	248	TYR	0	0.000	-0.005	38.572	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	249	VAL	0	-0.030	-0.009	36.401	0.002	0.002	0.000	0.000	0.000	0.000
233	A	250	LEU	0	0.017	0.013	38.119	0.001	0.001	0.000	0.000	0.000	0.000
234	A	251	PRO	0	0.049	0.034	39.882	0.001	0.001	0.000	0.000	0.000	0.000
235	A	252	ASN	0	-0.056	-0.031	42.177	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	253	LYS	1	1.006	0.981	43.873	-0.034	-0.034	0.000	0.000	0.000	0.000
237	A	254	LEU	0	0.017	0.027	46.220	0.002	0.002	0.000	0.000	0.000	0.000
238	A	255	LEU	0	0.010	0.009	38.801	0.003	0.003	0.000	0.000	0.000	0.000
239	A	256	TRP	0	-0.028	-0.031	38.817	0.007	0.007	0.000	0.000	0.000	0.000
240	A	257	TYR	0	-0.008	0.003	42.765	0.003	0.003	0.000	0.000	0.000	0.000
241	A	258	ILE	0	0.056	0.028	41.666	0.002	0.002	0.000	0.000	0.000	0.000
242	A	259	ALA	0	-0.024	-0.005	38.667	0.006	0.006	0.000	0.000	0.000	0.000
243	A	260	ILE	0	-0.015	-0.018	39.833	0.006	0.006	0.000	0.000	0.000	0.000
244	A	261	ALA	0	0.026	0.021	42.171	0.002	0.002	0.000	0.000	0.000	0.000
245	A	262	ASN	0	0.000	-0.028	36.596	0.004	0.004	0.000	0.000	0.000	0.000
246	A	263	VAL	0	-0.047	-0.009	37.972	0.006	0.006	0.000	0.000	0.000	0.000
247	A	264	PHE	0	0.019	0.010	39.642	0.004	0.004	0.000	0.000	0.000	0.000
248	A	265	VAL	0	0.005	0.012	40.601	0.001	0.001	0.000	0.000	0.000	0.000
249	A	266	TYR	0	-0.026	-0.018	33.662	0.009	0.009	0.000	0.000	0.000	0.000
250	A	267	LEU	0	-0.031	0.000	38.531	0.006	0.006	0.000	0.000	0.000	0.000
251	A	268	LEU	0	-0.015	0.008	40.651	0.003	0.003	0.000	0.000	0.000	0.000
252	A	269	ARG	1	0.810	0.891	35.453	-0.151	-0.151	0.000	0.000	0.000	0.000
253	A	270	TYR	0	-0.005	-0.016	32.286	0.010	0.010	0.000	0.000	0.000	0.000
254	A	271	GLY	0	0.061	0.044	37.988	0.003	0.003	0.000	0.000	0.000	0.000
255	A	272	ILE	0	-0.015	-0.002	40.965	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	273	LEU	0	-0.026	0.021	36.295	0.001	0.001	0.000	0.000	0.000	0.000
257	A	274	ASP	-1	-0.804	-0.912	34.980	0.179	0.179	0.000	0.000	0.000	0.000
258	A	275	TRP	0	0.044	0.018	37.864	0.002	0.002	0.000	0.000	0.000	0.000
259	A	276	SER	0	-0.034	-0.028	40.789	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	277	PRO	0	-0.040	-0.022	38.284	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	278	THR	0	0.000	-0.008	40.547	0.001	0.001	0.000	0.000	0.000	0.000
262	A	279	TYR	0	0.053	0.027	43.343	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	280	LEU	0	-0.062	-0.019	45.503	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	281	LYS	1	0.797	0.868	44.319	-0.112	-0.112	0.000	0.000	0.000	0.000
265	A	282	GLU	-1	-0.949	-0.953	47.042	0.097	0.097	0.000	0.000	0.000	0.000
266	A	283	VAL	0	0.009	-0.002	48.951	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	284	LYS	1	0.802	0.880	50.383	-0.085	-0.085	0.000	0.000	0.000	0.000
268	A	285	HIS	0	0.011	0.032	50.297	0.004	0.004	0.000	0.000	0.000	0.000
269	A	286	PHE	0	-0.032	-0.023	51.346	0.000	0.000	0.000	0.000	0.000	0.000
270	A	287	ALA	0	0.023	-0.008	48.770	0.000	0.000	0.000	0.000	0.000	0.000
271	A	288	LEU	0	0.032	0.026	41.450	0.000	0.000	0.000	0.000	0.000	0.000
272	A	289	ASP	-1	-0.853	-0.941	43.752	0.122	0.122	0.000	0.000	0.000	0.000
273	A	290	LYS	1	0.979	0.983	44.213	-0.090	-0.090	0.000	0.000	0.000	0.000
274	A	291	SER	0	-0.011	0.022	43.944	0.003	0.003	0.000	0.000	0.000	0.000
275	A	292	SER	0	0.008	-0.007	39.841	0.007	0.007	0.000	0.000	0.000	0.000
276	A	293	TRP	0	-0.005	-0.019	40.388	0.008	0.008	0.000	0.000	0.000	0.000
277	A	294	ALA	0	0.014	0.003	42.463	0.000	0.000	0.000	0.000	0.000	0.000
278	A	295	TYR	0	0.017	0.011	34.419	0.001	0.001	0.000	0.000	0.000	0.000
279	A	296	PHE	0	-0.042	-0.020	37.169	0.004	0.004	0.000	0.000	0.000	0.000
280	A	297	LEU	0	-0.024	-0.011	38.828	0.001	0.001	0.000	0.000	0.000	0.000
281	A	298	TYR	0	0.040	0.026	39.012	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	299	GLU	-1	-0.833	-0.912	33.748	0.180	0.180	0.000	0.000	0.000	0.000
283	A	300	TYR	0	-0.043	-0.042	33.247	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	301	ALA	0	0.022	0.021	38.455	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	302	GLY	0	0.048	0.028	39.264	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	303	ILE	0	-0.075	-0.033	35.194	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	304	PRO	0	0.003	-0.014	38.905	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	305	GLY	0	0.047	0.036	42.524	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	306	THR	0	0.014	-0.014	37.816	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	307	LEU	0	-0.051	-0.015	40.192	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	308	LEU	0	-0.009	0.002	41.849	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	309	CYS	0	-0.007	0.007	43.177	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	310	GLY	0	-0.016	-0.004	42.844	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	311	TRP	0	0.010	0.003	43.734	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	312	MET	0	0.015	0.003	46.536	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	313	SER	0	-0.043	-0.040	46.033	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	314	ASP	-1	-0.953	-0.968	46.626	0.059	0.059	0.000	0.000	0.000	0.000
298	A	315	LYS	1	0.951	0.977	48.605	-0.057	-0.057	0.000	0.000	0.000	0.000
299	A	316	VAL	0	-0.051	-0.028	51.540	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	317	PHE	0	-0.029	-0.016	50.599	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	318	ARG	1	0.938	0.979	52.243	-0.046	-0.046	0.000	0.000	0.000	0.000
302	A	319	GLY	0	0.094	0.059	48.105	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	320	ASN	0	-0.029	-0.007	47.908	0.003	0.003	0.000	0.000	0.000	0.000
304	A	321	ARG	1	0.817	0.874	42.814	-0.066	-0.066	0.000	0.000	0.000	0.000
305	A	322	GLY	0	0.048	0.027	46.534	0.002	0.002	0.000	0.000	0.000	0.000
306	A	323	ALA	0	0.036	-0.001	48.151	0.001	0.001	0.000	0.000	0.000	0.000
307	A	324	THR	0	0.014	0.024	47.259	0.000	0.000	0.000	0.000	0.000	0.000
308	A	325	GLY	0	0.023	0.011	46.423	0.003	0.003	0.000	0.000	0.000	0.000
309	A	326	VAL	0	0.008	0.004	47.098	0.002	0.002	0.000	0.000	0.000	0.000
310	A	327	PHE	0	-0.003	0.015	50.438	0.000	0.000	0.000	0.000	0.000	0.000
311	A	328	PHE	0	0.042	0.001	45.611	0.001	0.001	0.000	0.000	0.000	0.000
312	A	329	MET	0	0.011	0.015	45.524	0.004	0.004	0.000	0.000	0.000	0.000
313	A	330	THR	0	-0.014	-0.005	48.384	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	331	LEU	0	-0.010	0.000	50.257	0.000	0.000	0.000	0.000	0.000	0.000
315	A	332	VAL	0	0.015	0.001	45.453	0.001	0.001	0.000	0.000	0.000	0.000
316	A	333	THR	0	-0.028	-0.009	48.680	0.001	0.001	0.000	0.000	0.000	0.000
317	A	334	ILE	0	-0.007	-0.010	50.967	0.000	0.000	0.000	0.000	0.000	0.000
318	A	335	ALA	0	0.018	0.014	50.176	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	336	THR	0	-0.004	-0.027	48.509	0.002	0.002	0.000	0.000	0.000	0.000
320	A	337	ILE	0	-0.009	-0.006	50.500	0.000	0.000	0.000	0.000	0.000	0.000
321	A	338	VAL	0	-0.006	0.004	54.002	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	339	TYR	0	0.010	-0.006	50.714	0.000	0.000	0.000	0.000	0.000	0.000
323	A	340	TRP	0	0.011	0.030	51.706	0.003	0.003	0.000	0.000	0.000	0.000
324	A	341	MET	0	-0.042	-0.012	52.892	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	342	ASN	0	-0.019	-0.020	54.535	0.000	0.000	0.000	0.000	0.000	0.000
326	A	343	PRO	0	0.050	0.043	55.517	0.002	0.002	0.000	0.000	0.000	0.000
327	A	344	ALA	0	0.048	-0.006	56.151	0.002	0.002	0.000	0.000	0.000	0.000
328	A	345	GLY	0	-0.017	-0.001	57.129	0.001	0.001	0.000	0.000	0.000	0.000
329	A	346	ASN	0	-0.010	-0.048	51.899	0.003	0.003	0.000	0.000	0.000	0.000
330	A	347	PRO	0	0.020	0.013	52.676	0.002	0.002	0.000	0.000	0.000	0.000
331	A	348	THR	0	-0.049	-0.023	52.775	0.004	0.004	0.000	0.000	0.000	0.000
332	A	349	VAL	0	-0.049	-0.011	53.727	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	350	ASP	-1	-0.686	-0.850	48.694	0.094	0.094	0.000	0.000	0.000	0.000
334	A	351	MET	0	-0.059	-0.012	47.479	0.005	0.005	0.000	0.000	0.000	0.000
335	A	352	ILE	0	0.004	0.004	48.148	0.003	0.003	0.000	0.000	0.000	0.000
336	A	353	CYS	0	-0.005	0.024	48.703	0.001	0.001	0.000	0.000	0.000	0.000
337	A	354	MET	0	0.005	0.002	43.968	0.003	0.003	0.000	0.000	0.000	0.000
338	A	355	ILE	0	-0.007	0.000	44.335	0.004	0.004	0.000	0.000	0.000	0.000
339	A	356	VAL	0	-0.003	-0.008	45.418	0.001	0.001	0.000	0.000	0.000	0.000
340	A	357	ILE	0	0.010	-0.003	43.670	0.000	0.000	0.000	0.000	0.000	0.000
341	A	358	GLY	0	0.039	0.023	41.622	0.001	0.001	0.000	0.000	0.000	0.000
342	A	359	PHE	0	-0.072	-0.022	41.568	0.002	0.002	0.000	0.000	0.000	0.000
343	A	360	LEU	0	-0.012	-0.003	43.556	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	361	ILE	0	-0.002	-0.014	39.262	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	362	TYR	0	-0.045	-0.037	34.475	0.005	0.005	0.000	0.000	0.000	0.000
346	A	363	GLY	0	0.076	0.028	39.470	0.000	0.000	0.000	0.000	0.000	0.000
347	A	364	PRO	0	0.010	-0.005	41.734	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	365	VAL	0	-0.014	0.006	35.892	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	366	MET	0	-0.019	-0.003	37.470	0.000	0.000	0.000	0.000	0.000	0.000
350	A	367	LEU	0	-0.012	-0.023	38.483	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	368	ILE	0	0.013	0.012	39.142	-0.005	-0.005	0.000	0.000	0.000	0.000
352	A	369	GLY	0	0.005	0.009	37.012	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	370	LEU	0	-0.025	-0.031	37.865	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	371	HIS	0	-0.040	-0.008	39.887	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	372	ALA	0	0.010	-0.012	38.715	-0.005	-0.005	0.000	0.000	0.000	0.000
356	A	373	LEU	0	-0.092	-0.042	36.535	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	374	GLU	-1	-0.795	-0.878	40.211	0.056	0.056	0.000	0.000	0.000	0.000
358	A	375	LEU	0	-0.002	0.020	42.923	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	376	ALA	0	-0.001	0.000	40.256	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	377	PRO	0	0.035	0.017	41.275	0.000	0.000	0.000	0.000	0.000	0.000
361	A	378	LYS	1	0.992	0.982	39.939	-0.022	-0.022	0.000	0.000	0.000	0.000
362	A	379	LYS	1	0.906	0.961	31.577	-0.033	-0.033	0.000	0.000	0.000	0.000
363	A	380	ALA	0	0.006	0.003	35.353	0.005	0.005	0.000	0.000	0.000	0.000
364	A	381	ALA	0	0.076	0.054	36.653	0.005	0.005	0.000	0.000	0.000	0.000
365	A	382	GLY	0	0.041	0.023	33.312	0.006	0.006	0.000	0.000	0.000	0.000
366	A	383	THR	0	-0.058	-0.050	31.489	0.006	0.006	0.000	0.000	0.000	0.000
367	A	384	ALA	0	0.023	0.013	33.429	0.004	0.004	0.000	0.000	0.000	0.000
368	A	385	ALA	0	0.069	0.033	34.654	0.003	0.003	0.000	0.000	0.000	0.000
369	A	386	GLY	0	-0.038	-0.015	31.414	0.008	0.008	0.000	0.000	0.000	0.000
370	A	387	PHE	0	-0.028	-0.020	32.052	0.009	0.009	0.000	0.000	0.000	0.000
371	A	388	THR	0	0.020	0.006	34.015	0.006	0.006	0.000	0.000	0.000	0.000
372	A	389	GLY	0	0.029	0.031	33.103	0.002	0.002	0.000	0.000	0.000	0.000
373	A	390	LEU	0	-0.034	-0.026	27.614	0.008	0.008	0.000	0.000	0.000	0.000
374	A	391	PHE	0	-0.004	-0.001	31.717	0.004	0.004	0.000	0.000	0.000	0.000
375	A	392	GLY	0	0.047	0.016	34.851	0.000	0.000	0.000	0.000	0.000	0.000
376	A	393	TYR	0	0.012	0.010	29.038	0.007	0.007	0.000	0.000	0.000	0.000
377	A	394	LEU	0	-0.032	0.001	29.594	0.005	0.005	0.000	0.000	0.000	0.000
378	A	395	GLY	0	0.046	0.016	32.508	0.001	0.001	0.000	0.000	0.000	0.000
379	A	396	GLY	0	0.057	0.022	36.160	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	397	SER	0	-0.049	-0.034	32.607	0.005	0.005	0.000	0.000	0.000	0.000
381	A	398	VAL	0	-0.008	0.018	33.620	0.001	0.001	0.000	0.000	0.000	0.000
382	A	399	ALA	0	0.005	-0.008	35.845	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	400	ALA	0	-0.007	-0.014	37.104	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	401	SER	0	-0.006	0.004	35.318	0.004	0.004	0.000	0.000	0.000	0.000
385	A	402	ALA	0	-0.006	0.001	36.578	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	403	ILE	0	-0.011	-0.005	38.377	-0.005	-0.005	0.000	0.000	0.000	0.000
387	A	404	VAL	0	0.008	0.018	41.668	-0.005	-0.005	0.000	0.000	0.000	0.000
388	A	405	GLY	0	0.056	0.035	41.569	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	406	TYR	0	0.009	0.000	39.262	-0.004	-0.004	0.000	0.000	0.000	0.000
390	A	407	THR	0	-0.129	-0.073	44.217	-0.006	-0.006	0.000	0.000	0.000	0.000
391	A	408	VAL	0	-0.019	-0.009	46.363	-0.003	-0.003	0.000	0.000	0.000	0.000
392	A	409	ASP	-1	-0.862	-0.931	44.780	0.091	0.091	0.000	0.000	0.000	0.000
393	A	410	PHE	0	-0.059	-0.032	47.263	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	411	PHE	0	-0.060	-0.022	50.850	-0.004	-0.004	0.000	0.000	0.000	0.000
395	A	412	GLY	0	0.076	0.048	51.834	0.002	0.002	0.000	0.000	0.000	0.000
396	A	413	TRP	0	0.059	0.014	44.036	0.001	0.001	0.000	0.000	0.000	0.000
397	A	414	ASP	-1	-0.875	-0.960	49.993	0.072	0.072	0.000	0.000	0.000	0.000
398	A	415	GLY	0	-0.011	0.008	51.280	0.000	0.000	0.000	0.000	0.000	0.000
399	A	416	GLY	0	0.057	0.020	47.234	0.001	0.001	0.000	0.000	0.000	0.000
400	A	417	PHE	0	0.029	0.001	47.420	0.002	0.002	0.000	0.000	0.000	0.000
401	A	418	MET	0	-0.044	-0.015	49.408	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	419	VAL	0	0.010	0.014	45.335	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	420	MET	0	-0.035	-0.002	44.262	0.001	0.001	0.000	0.000	0.000	0.000
404	A	421	ILE	0	0.018	0.009	46.693	0.000	0.000	0.000	0.000	0.000	0.000
405	A	422	GLY	0	0.026	0.012	50.034	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	423	GLY	0	0.031	0.006	46.393	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	424	SER	0	-0.034	-0.028	47.066	0.001	0.001	0.000	0.000	0.000	0.000
408	A	425	ILE	0	0.007	0.002	47.950	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	426	LEU	0	0.009	0.000	48.395	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	427	ALA	0	-0.021	-0.009	45.674	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	428	VAL	0	-0.006	0.004	47.312	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	429	ILE	0	0.022	0.010	50.307	-0.003	-0.003	0.000	0.000	0.000	0.000
413	A	430	LEU	0	-0.018	-0.017	46.105	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	431	LEU	0	-0.029	-0.009	45.908	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	432	ILE	0	0.032	0.006	48.758	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	433	VAL	0	-0.014	-0.002	50.910	-0.003	-0.003	0.000	0.000	0.000	0.000
417	A	434	VAL	0	-0.033	-0.014	46.451	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	435	MET	0	-0.027	0.019	49.770	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	436	ILE	0	0.012	0.019	51.929	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	437	GLY	0	0.011	-0.005	52.140	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	438	GLU	-1	-0.839	-0.924	49.182	0.050	0.050	0.000	0.000	0.000	0.000
422	A	439	LYS	1	0.799	0.893	51.259	-0.048	-0.048	0.000	0.000	0.000	0.000
423	A	440	ARG	1	1.023	1.013	54.838	-0.037	-0.037	0.000	0.000	0.000	0.000
424	A	441	ARG	1	0.851	0.918	45.648	-0.044	-0.044	0.000	0.000	0.000	0.000
425	A	442	HIS	0	-0.012	-0.003	53.697	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	443	GLU	-1	-0.907	-0.967	54.930	0.030	0.030	0.000	0.000	0.000	0.000
427	A	444	GLN	0	-0.042	-0.035	56.104	0.000	0.000	0.000	0.000	0.000	0.000
428	A	445	LEU	0	-0.021	0.002	52.994	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	446	LEU	0	-0.014	-0.004	57.127	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	447	GLN	0	-0.010	-0.014	59.417	0.000	0.000	0.000	0.000	0.000	0.000
431	A	448	GLU	-1	-0.941	-0.965	55.517	0.019	0.019	0.000	0.000	0.000	0.000
432	A	449	LEU	0	-0.048	-0.027	59.165	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	450	VAL	0	-0.049	-0.005	62.381	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	451	PRO	0	-0.028	0.000	61.467	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:PHE)