FMO DATABASE

FMODB ID: 538QZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-7704749.34664
FMO2-HF: Nuclear repulsion	7534118.089209
FMO2-HF: Total energy	-170631.257431
FMO2-MP2: Total energy	-171121.112024

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.
-0.77	0.464	-0.011	-0.424	-0.798	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 : 0.054 / q_NPA : 0.026

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	-0.023	-0.012	3.835	0.124	1.338	-0.010	-0.413	-0.791	0.002
4	A	8	ALA	0	-0.003	0.001	5.088	-0.834	-0.814	-0.001	-0.011	-0.007	0.000
5	A	9	PRO	0	-0.036	-0.001	7.424	0.271	0.271	0.000	0.000	0.000	0.000
6	A	10	HIS	0	-0.015	-0.021	10.604	0.177	0.177	0.000	0.000	0.000	0.000
7	A	11	LYS	1	0.989	1.008	12.344	0.304	0.304	0.000	0.000	0.000	0.000
8	A	12	ALA	0	0.026	0.006	15.936	-0.044	-0.044	0.000	0.000	0.000	0.000
9	A	13	ARG	1	0.898	0.958	18.838	0.106	0.106	0.000	0.000	0.000	0.000
10	A	14	LEU	0	0.050	0.036	22.547	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	15	PRO	0	-0.037	-0.040	25.020	0.011	0.011	0.000	0.000	0.000	0.000
12	A	16	ALA	0	-0.008	-0.025	27.595	0.009	0.009	0.000	0.000	0.000	0.000
13	A	17	ALA	0	0.011	0.030	30.355	0.005	0.005	0.000	0.000	0.000	0.000
14	A	18	GLU	-1	-0.851	-0.919	33.092	0.025	0.025	0.000	0.000	0.000	0.000
15	A	19	ILE	0	-0.001	0.029	26.269	0.005	0.005	0.000	0.000	0.000	0.000
16	A	20	ASP	-1	-0.754	-0.904	29.290	0.032	0.032	0.000	0.000	0.000	0.000
17	A	21	PRO	0	-0.022	0.005	31.106	0.013	0.013	0.000	0.000	0.000	0.000
18	A	22	THR	0	-0.075	-0.042	26.696	0.011	0.011	0.000	0.000	0.000	0.000
19	A	23	TYR	0	0.024	-0.009	24.988	0.021	0.021	0.000	0.000	0.000	0.000
20	A	24	ARG	1	0.907	0.948	28.043	-0.032	-0.032	0.000	0.000	0.000	0.000
21	A	25	ARG	1	0.980	0.987	28.050	-0.085	-0.085	0.000	0.000	0.000	0.000
22	A	26	LEU	0	0.015	0.006	21.665	0.021	0.021	0.000	0.000	0.000	0.000
23	A	27	ARG	1	0.897	0.964	24.134	-0.061	-0.061	0.000	0.000	0.000	0.000
24	A	28	TRP	0	0.010	0.001	26.635	0.016	0.016	0.000	0.000	0.000	0.000
25	A	29	GLN	0	0.006	0.014	22.845	0.006	0.006	0.000	0.000	0.000	0.000
26	A	30	ILE	0	-0.012	0.008	19.704	0.026	0.026	0.000	0.000	0.000	0.000
27	A	31	PHE	0	-0.014	0.000	22.860	0.024	0.024	0.000	0.000	0.000	0.000
28	A	32	LEU	0	0.063	0.022	25.027	0.014	0.014	0.000	0.000	0.000	0.000
29	A	33	GLY	0	0.019	0.021	21.414	0.021	0.021	0.000	0.000	0.000	0.000
30	A	34	ILE	0	0.061	0.008	19.239	0.030	0.030	0.000	0.000	0.000	0.000
31	A	35	PHE	0	-0.037	0.013	21.369	0.009	0.009	0.000	0.000	0.000	0.000
32	A	36	PHE	0	0.033	-0.002	24.456	0.001	0.001	0.000	0.000	0.000	0.000
33	A	37	GLY	0	0.009	0.001	20.251	0.026	0.026	0.000	0.000	0.000	0.000
34	A	38	TYR	0	-0.034	-0.040	21.018	0.018	0.018	0.000	0.000	0.000	0.000
35	A	39	ALA	0	-0.011	-0.006	22.341	0.003	0.003	0.000	0.000	0.000	0.000
36	A	40	ALA	0	-0.001	-0.009	21.674	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	41	TYR	0	-0.025	-0.009	16.165	0.008	0.008	0.000	0.000	0.000	0.000
38	A	42	TYR	0	-0.031	-0.031	22.673	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	43	LEU	0	-0.028	0.006	25.172	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	44	VAL	0	0.012	-0.004	21.749	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	45	ARG	1	0.839	0.911	24.082	-0.293	-0.293	0.000	0.000	0.000	0.000
42	A	46	LYS	1	0.826	0.855	27.156	-0.212	-0.212	0.000	0.000	0.000	0.000
43	A	47	ASN	0	0.010	0.069	27.120	0.012	0.012	0.000	0.000	0.000	0.000
44	A	48	PHE	0	0.051	0.000	29.783	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	49	ALA	0	0.032	0.022	31.448	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	50	LEU	0	0.008	-0.003	33.245	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	51	ALA	0	-0.023	-0.008	32.886	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	52	MET	0	-0.001	-0.011	35.025	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	53	PRO	0	0.019	0.048	37.532	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	54	TYR	0	-0.061	-0.023	36.892	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	55	LEU	0	-0.067	-0.054	34.392	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	56	VAL	0	0.017	-0.019	38.444	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	57	GLU	-1	-0.801	-0.847	41.256	0.117	0.117	0.000	0.000	0.000	0.000
54	A	58	GLN	0	-0.085	-0.048	40.454	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	59	GLY	0	0.042	0.022	43.151	0.003	0.003	0.000	0.000	0.000	0.000
56	A	60	PHE	0	-0.049	-0.033	36.234	0.001	0.001	0.000	0.000	0.000	0.000
57	A	61	SER	0	-0.026	-0.012	40.192	0.000	0.000	0.000	0.000	0.000	0.000
58	A	62	ARG	1	0.871	0.927	39.267	-0.116	-0.116	0.000	0.000	0.000	0.000
59	A	63	GLY	0	0.167	0.113	40.984	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	64	ASP	-1	-0.882	-0.960	37.418	0.140	0.140	0.000	0.000	0.000	0.000
61	A	65	LEU	0	0.040	0.027	35.393	0.008	0.008	0.000	0.000	0.000	0.000
62	A	66	GLY	0	0.062	0.040	34.691	0.011	0.011	0.000	0.000	0.000	0.000
63	A	67	PHE	0	-0.007	-0.015	32.759	0.007	0.007	0.000	0.000	0.000	0.000
64	A	68	ALA	0	0.001	-0.005	31.672	0.009	0.009	0.000	0.000	0.000	0.000
65	A	69	LEU	0	-0.007	-0.005	30.387	0.017	0.017	0.000	0.000	0.000	0.000
66	A	70	SER	0	-0.018	-0.020	30.135	0.008	0.008	0.000	0.000	0.000	0.000
67	A	71	GLY	0	-0.014	-0.007	27.994	0.000	0.000	0.000	0.000	0.000	0.000
68	A	72	ILE	0	-0.028	-0.022	25.079	0.008	0.008	0.000	0.000	0.000	0.000
69	A	73	SER	0	0.018	-0.008	25.536	0.015	0.015	0.000	0.000	0.000	0.000
70	A	74	ILE	0	0.032	0.030	27.160	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	75	ALA	0	0.020	0.038	22.109	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	76	TYR	0	-0.002	-0.005	21.933	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	77	GLY	0	-0.001	-0.014	23.636	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	78	PHE	0	-0.071	-0.046	23.172	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	79	SER	0	-0.006	0.025	19.830	0.007	0.007	0.000	0.000	0.000	0.000
76	A	80	LYS	1	0.943	0.963	19.828	-0.161	-0.161	0.000	0.000	0.000	0.000
77	A	81	PHE	0	-0.036	-0.016	21.232	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	82	ILE	0	0.039	0.014	16.642	-0.023	-0.023	0.000	0.000	0.000	0.000
79	A	83	MET	0	0.020	0.009	13.644	0.012	0.012	0.000	0.000	0.000	0.000
80	A	84	GLY	0	-0.039	-0.012	15.952	0.006	0.006	0.000	0.000	0.000	0.000
81	A	85	SER	0	-0.035	-0.005	15.961	-0.024	-0.024	0.000	0.000	0.000	0.000
82	A	86	VAL	0	0.045	0.023	10.494	-0.034	-0.034	0.000	0.000	0.000	0.000
83	A	87	SER	0	0.037	0.023	11.976	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	88	ASP	-1	-0.882	-0.926	13.517	-0.022	-0.022	0.000	0.000	0.000	0.000
85	A	89	ARG	1	0.930	0.966	10.319	0.062	0.062	0.000	0.000	0.000	0.000
86	A	90	SER	0	-0.035	-0.039	8.780	-0.073	-0.073	0.000	0.000	0.000	0.000
87	A	91	ASN	0	0.008	-0.017	9.235	-0.138	-0.138	0.000	0.000	0.000	0.000
88	A	92	PRO	0	0.023	0.001	11.184	0.198	0.198	0.000	0.000	0.000	0.000
89	A	93	ARG	1	0.876	0.945	12.704	-0.428	-0.428	0.000	0.000	0.000	0.000
90	A	94	VAL	0	0.020	-0.003	7.686	0.087	0.087	0.000	0.000	0.000	0.000
91	A	95	PHE	0	0.023	-0.010	9.203	0.115	0.115	0.000	0.000	0.000	0.000
92	A	96	LEU	0	0.019	0.051	10.973	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	97	PRO	0	0.019	0.006	13.190	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	98	ALA	0	-0.031	-0.027	9.331	0.038	0.038	0.000	0.000	0.000	0.000
95	A	99	GLY	0	0.056	0.014	11.302	0.045	0.045	0.000	0.000	0.000	0.000
96	A	100	LEU	0	-0.038	-0.008	13.836	-0.064	-0.064	0.000	0.000	0.000	0.000
97	A	101	ILE	0	0.025	0.020	14.049	-0.046	-0.046	0.000	0.000	0.000	0.000
98	A	102	LEU	0	-0.023	0.000	10.681	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	103	ALA	0	0.005	-0.007	14.588	-0.076	-0.076	0.000	0.000	0.000	0.000
100	A	104	ALA	0	-0.034	-0.032	18.023	-0.054	-0.054	0.000	0.000	0.000	0.000
101	A	105	ALA	0	0.023	0.021	17.321	-0.050	-0.050	0.000	0.000	0.000	0.000
102	A	106	VAL	0	-0.015	-0.013	18.254	-0.050	-0.050	0.000	0.000	0.000	0.000
103	A	107	MET	0	-0.018	0.004	20.486	-0.057	-0.057	0.000	0.000	0.000	0.000
104	A	108	LEU	0	-0.005	-0.006	21.476	-0.038	-0.038	0.000	0.000	0.000	0.000
105	A	109	PHE	0	-0.051	-0.019	21.828	-0.025	-0.025	0.000	0.000	0.000	0.000
106	A	110	MET	0	-0.023	-0.024	23.896	-0.029	-0.029	0.000	0.000	0.000	0.000
107	A	111	GLY	0	-0.024	-0.018	27.136	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	112	PHE	0	0.026	0.013	26.041	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	113	VAL	0	0.009	0.016	26.135	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	114	PRO	0	0.052	0.021	29.158	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	115	TRP	0	-0.003	0.004	26.262	0.007	0.007	0.000	0.000	0.000	0.000
112	A	116	ALA	0	0.017	-0.001	26.840	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	117	THR	0	-0.009	-0.006	28.936	0.001	0.001	0.000	0.000	0.000	0.000
114	A	118	SER	0	-0.019	-0.019	30.923	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	119	SER	0	-0.014	-0.026	32.516	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	120	ILE	0	0.011	0.011	34.359	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	121	ALA	0	0.037	-0.005	31.877	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	122	VAL	0	0.077	0.061	28.006	0.003	0.003	0.000	0.000	0.000	0.000
119	A	123	MET	0	-0.023	0.000	27.850	0.017	0.017	0.000	0.000	0.000	0.000
120	A	124	PHE	0	0.017	0.034	27.785	0.018	0.018	0.000	0.000	0.000	0.000
121	A	125	VAL	0	-0.001	0.005	24.137	0.016	0.016	0.000	0.000	0.000	0.000
122	A	126	LEU	0	0.012	0.008	23.415	0.028	0.028	0.000	0.000	0.000	0.000
123	A	127	LEU	0	0.025	-0.005	23.035	0.038	0.038	0.000	0.000	0.000	0.000
124	A	128	PHE	0	-0.043	-0.022	22.360	0.017	0.017	0.000	0.000	0.000	0.000
125	A	129	LEU	0	0.003	0.005	18.676	0.013	0.013	0.000	0.000	0.000	0.000
126	A	130	CYS	0	-0.011	0.013	19.589	0.045	0.045	0.000	0.000	0.000	0.000
127	A	131	GLY	0	0.033	0.013	20.833	0.016	0.016	0.000	0.000	0.000	0.000
128	A	132	TRP	0	0.001	-0.005	15.193	-0.029	-0.029	0.000	0.000	0.000	0.000
129	A	133	PHE	0	0.002	-0.016	13.519	0.026	0.026	0.000	0.000	0.000	0.000
130	A	134	GLN	0	-0.007	-0.007	17.204	0.002	0.002	0.000	0.000	0.000	0.000
131	A	135	GLY	0	-0.035	-0.019	18.939	-0.021	-0.021	0.000	0.000	0.000	0.000
132	A	136	MET	0	-0.032	-0.006	12.035	0.010	0.010	0.000	0.000	0.000	0.000
133	A	137	GLY	0	0.051	0.008	16.159	-0.030	-0.030	0.000	0.000	0.000	0.000
134	A	138	TRP	0	-0.007	-0.004	18.012	-0.020	-0.020	0.000	0.000	0.000	0.000
135	A	139	PRO	0	0.032	0.010	17.089	-0.022	-0.022	0.000	0.000	0.000	0.000
136	A	140	PRO	0	0.004	0.040	14.575	-0.042	-0.042	0.000	0.000	0.000	0.000
137	A	141	CYS	0	-0.003	-0.001	16.682	-0.038	-0.038	0.000	0.000	0.000	0.000
138	A	142	GLY	0	-0.006	0.006	19.837	-0.029	-0.029	0.000	0.000	0.000	0.000
139	A	143	ARG	1	0.866	0.908	14.838	-0.028	-0.028	0.000	0.000	0.000	0.000
140	A	144	THR	0	-0.024	-0.029	18.527	-0.016	-0.016	0.000	0.000	0.000	0.000
141	A	145	MET	0	-0.032	0.004	20.144	-0.024	-0.024	0.000	0.000	0.000	0.000
142	A	146	VAL	0	-0.034	-0.001	21.966	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	147	HIS	0	-0.045	-0.027	17.765	-0.023	-0.023	0.000	0.000	0.000	0.000
144	A	148	TRP	0	-0.039	-0.003	22.983	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	149	TRP	0	0.046	-0.015	25.961	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	150	SER	0	-0.005	0.005	28.824	0.007	0.007	0.000	0.000	0.000	0.000
147	A	151	GLN	0	0.033	0.008	30.687	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	152	LYS	1	0.936	0.982	31.665	-0.041	-0.041	0.000	0.000	0.000	0.000
149	A	153	GLU	-1	-0.749	-0.855	28.316	0.068	0.068	0.000	0.000	0.000	0.000
150	A	154	ARG	1	0.822	0.893	30.463	-0.046	-0.046	0.000	0.000	0.000	0.000
151	A	155	GLY	0	0.041	0.013	33.276	0.005	0.005	0.000	0.000	0.000	0.000
152	A	156	GLY	0	-0.001	-0.005	29.473	0.007	0.007	0.000	0.000	0.000	0.000
153	A	157	ILE	0	-0.001	-0.021	26.723	0.013	0.013	0.000	0.000	0.000	0.000
154	A	158	VAL	0	0.006	0.016	30.069	0.007	0.007	0.000	0.000	0.000	0.000
155	A	159	SER	0	-0.037	-0.017	31.428	0.007	0.007	0.000	0.000	0.000	0.000
156	A	160	VAL	0	0.044	0.017	25.933	0.009	0.009	0.000	0.000	0.000	0.000
157	A	161	TRP	0	-0.041	-0.024	28.861	0.015	0.015	0.000	0.000	0.000	0.000
158	A	162	ASN	0	0.013	-0.006	30.365	0.008	0.008	0.000	0.000	0.000	0.000
159	A	163	CYS	0	-0.006	0.025	31.633	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	164	ALA	0	0.056	0.023	26.986	0.008	0.008	0.000	0.000	0.000	0.000
161	A	165	HIS	1	0.845	0.961	28.768	-0.190	-0.190	0.000	0.000	0.000	0.000
162	A	166	ASN	0	-0.003	-0.044	30.202	0.012	0.012	0.000	0.000	0.000	0.000
163	A	167	VAL	0	0.023	0.018	30.532	0.002	0.002	0.000	0.000	0.000	0.000
164	A	168	GLY	0	0.031	0.026	28.378	0.004	0.004	0.000	0.000	0.000	0.000
165	A	169	GLY	0	-0.002	-0.001	29.397	0.008	0.008	0.000	0.000	0.000	0.000
166	A	170	GLY	0	0.039	0.017	30.869	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	171	ILE	0	0.012	0.006	30.738	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	172	PRO	0	-0.016	-0.006	30.010	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	173	PRO	0	0.026	0.020	31.997	0.002	0.002	0.000	0.000	0.000	0.000
170	A	174	LEU	0	0.047	0.014	35.305	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	175	LEU	0	-0.033	-0.003	30.003	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	176	PHE	0	0.027	0.021	33.520	0.001	0.001	0.000	0.000	0.000	0.000
173	A	177	LEU	0	-0.001	-0.004	34.965	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	178	LEU	0	-0.002	-0.001	35.558	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	179	GLY	0	-0.037	-0.052	34.818	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	180	MET	0	-0.050	-0.010	35.779	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	181	ALA	0	-0.008	0.000	38.831	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	182	TRP	0	-0.046	-0.034	33.870	0.002	0.002	0.000	0.000	0.000	0.000
179	A	183	PHE	0	-0.017	-0.018	31.779	0.007	0.007	0.000	0.000	0.000	0.000
180	A	184	ASN	0	0.001	0.004	36.560	0.005	0.005	0.000	0.000	0.000	0.000
181	A	185	ASP	-1	-0.847	-0.912	36.147	0.181	0.181	0.000	0.000	0.000	0.000
182	A	186	TRP	0	0.003	0.002	37.169	0.007	0.007	0.000	0.000	0.000	0.000
183	A	187	HIS	0	-0.038	-0.034	34.541	0.007	0.007	0.000	0.000	0.000	0.000
184	A	188	ALA	0	-0.033	-0.022	32.293	0.008	0.008	0.000	0.000	0.000	0.000
185	A	189	ALA	0	0.124	0.076	32.777	0.013	0.013	0.000	0.000	0.000	0.000
186	A	190	LEU	0	-0.064	-0.035	29.229	0.007	0.007	0.000	0.000	0.000	0.000
187	A	191	TYR	0	0.042	0.018	27.408	0.026	0.026	0.000	0.000	0.000	0.000
188	A	192	MET	0	-0.001	0.032	27.138	0.029	0.029	0.000	0.000	0.000	0.000
189	A	193	PRO	0	-0.028	-0.019	28.210	0.017	0.017	0.000	0.000	0.000	0.000
190	A	194	ALA	0	0.040	0.017	23.596	0.019	0.019	0.000	0.000	0.000	0.000
191	A	195	PHE	0	-0.002	0.002	23.330	0.051	0.051	0.000	0.000	0.000	0.000
192	A	196	CYS	0	-0.037	-0.026	23.794	0.030	0.030	0.000	0.000	0.000	0.000
193	A	197	ALA	0	0.038	0.026	22.358	0.020	0.020	0.000	0.000	0.000	0.000
194	A	198	ILE	0	0.007	0.004	18.706	0.047	0.047	0.000	0.000	0.000	0.000
195	A	199	LEU	0	0.022	0.005	19.374	0.051	0.051	0.000	0.000	0.000	0.000
196	A	200	VAL	0	-0.010	0.002	21.394	0.005	0.005	0.000	0.000	0.000	0.000
197	A	201	ALA	0	0.046	0.014	16.827	0.007	0.007	0.000	0.000	0.000	0.000
198	A	202	LEU	0	-0.019	0.008	15.957	0.062	0.062	0.000	0.000	0.000	0.000
199	A	203	PHE	0	0.028	0.016	17.908	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	204	ALA	0	-0.009	-0.003	17.857	-0.037	-0.037	0.000	0.000	0.000	0.000
201	A	205	PHE	0	0.031	0.000	11.005	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	206	ALA	0	-0.071	-0.040	15.957	-0.040	-0.040	0.000	0.000	0.000	0.000
203	A	207	MET	0	-0.013	0.003	18.091	-0.069	-0.069	0.000	0.000	0.000	0.000
204	A	208	MET	0	-0.024	0.012	16.222	-0.041	-0.041	0.000	0.000	0.000	0.000
205	A	209	ARG	1	0.841	0.896	16.202	-0.221	-0.221	0.000	0.000	0.000	0.000
206	A	210	ASP	-1	-0.812	-0.896	14.326	0.130	0.130	0.000	0.000	0.000	0.000
207	A	211	THR	0	-0.011	-0.035	17.241	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	212	PRO	0	-0.012	0.007	17.019	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	213	GLN	0	-0.021	-0.019	15.602	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	214	SER	0	0.100	0.092	18.083	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	215	CYS	0	-0.013	0.008	20.991	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	216	GLY	0	0.043	-0.014	21.720	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	217	LEU	0	-0.064	-0.038	22.699	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	218	PRO	0	-0.004	0.011	23.724	0.012	0.012	0.000	0.000	0.000	0.000
215	A	219	PRO	0	0.028	-0.011	23.877	0.000	0.000	0.000	0.000	0.000	0.000
216	A	220	ILE	0	0.020	0.031	27.106	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	221	GLU	-1	-0.874	-0.970	29.746	0.025	0.025	0.000	0.000	0.000	0.000
218	A	222	GLU	-1	-1.042	-0.978	32.423	0.030	0.030	0.000	0.000	0.000	0.000
219	A	223	TYR	0	-0.045	-0.052	33.135	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	224	LYS	1	0.892	0.958	32.224	-0.011	-0.011	0.000	0.000	0.000	0.000
221	A	225	ASN	0	-0.009	-0.015	30.998	0.003	0.003	0.000	0.000	0.000	0.000
222	A	226	ASP	-1	-0.883	-0.923	29.135	0.006	0.006	0.000	0.000	0.000	0.000
223	A	240	THR	0	0.056	0.010	31.138	0.004	0.004	0.000	0.000	0.000	0.000
224	A	241	ALA	0	0.030	0.017	29.349	0.003	0.003	0.000	0.000	0.000	0.000
225	A	242	LYS	1	1.004	0.989	26.624	-0.049	-0.049	0.000	0.000	0.000	0.000
226	A	243	GLN	0	0.068	0.043	30.569	0.004	0.004	0.000	0.000	0.000	0.000
227	A	244	ILE	0	0.041	0.022	33.322	0.002	0.002	0.000	0.000	0.000	0.000
228	A	245	PHE	0	0.002	0.010	33.020	0.001	0.001	0.000	0.000	0.000	0.000
229	A	246	MET	0	0.048	0.010	33.529	0.003	0.003	0.000	0.000	0.000	0.000
230	A	247	GLN	0	-0.044	-0.033	36.890	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	248	TYR	0	-0.029	-0.022	37.985	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	249	VAL	0	-0.038	-0.010	36.119	0.001	0.001	0.000	0.000	0.000	0.000
233	A	250	LEU	0	0.008	0.005	37.499	0.002	0.002	0.000	0.000	0.000	0.000
234	A	251	PRO	0	-0.007	0.030	39.628	0.001	0.001	0.000	0.000	0.000	0.000
235	A	252	ASN	0	0.042	-0.019	41.508	0.002	0.002	0.000	0.000	0.000	0.000
236	A	253	LYS	1	1.000	0.980	43.938	-0.030	-0.030	0.000	0.000	0.000	0.000
237	A	254	LEU	0	0.013	0.030	45.918	0.002	0.002	0.000	0.000	0.000	0.000
238	A	255	LEU	0	-0.001	0.002	38.292	0.003	0.003	0.000	0.000	0.000	0.000
239	A	256	TRP	0	-0.030	-0.020	38.429	0.007	0.007	0.000	0.000	0.000	0.000
240	A	257	TYR	0	-0.005	0.009	42.541	0.003	0.003	0.000	0.000	0.000	0.000
241	A	258	ILE	0	0.089	0.046	40.993	0.003	0.003	0.000	0.000	0.000	0.000
242	A	259	ALA	0	-0.023	0.006	38.382	0.006	0.006	0.000	0.000	0.000	0.000
243	A	260	ILE	0	-0.031	-0.029	39.836	0.005	0.005	0.000	0.000	0.000	0.000
244	A	261	ALA	0	0.021	0.019	41.978	0.001	0.001	0.000	0.000	0.000	0.000
245	A	262	ASN	0	-0.019	-0.036	36.388	0.005	0.005	0.000	0.000	0.000	0.000
246	A	263	VAL	0	-0.041	-0.008	37.821	0.005	0.005	0.000	0.000	0.000	0.000
247	A	264	PHE	0	0.040	0.018	39.473	0.006	0.006	0.000	0.000	0.000	0.000
248	A	265	VAL	0	-0.014	0.014	40.431	0.001	0.001	0.000	0.000	0.000	0.000
249	A	266	TYR	0	-0.005	-0.024	33.297	0.009	0.009	0.000	0.000	0.000	0.000
250	A	267	LEU	0	-0.033	0.003	38.005	0.007	0.007	0.000	0.000	0.000	0.000
251	A	268	LEU	0	-0.015	0.009	39.946	0.003	0.003	0.000	0.000	0.000	0.000
252	A	269	ARG	1	0.866	0.924	34.891	-0.149	-0.149	0.000	0.000	0.000	0.000
253	A	270	TYR	0	-0.008	-0.027	32.195	0.011	0.011	0.000	0.000	0.000	0.000
254	A	271	GLY	0	0.089	0.063	37.406	0.004	0.004	0.000	0.000	0.000	0.000
255	A	272	ILE	0	-0.039	-0.013	40.054	0.000	0.000	0.000	0.000	0.000	0.000
256	A	273	LEU	0	-0.052	-0.007	35.774	0.001	0.001	0.000	0.000	0.000	0.000
257	A	274	ASP	-1	-0.828	-0.902	34.715	0.183	0.183	0.000	0.000	0.000	0.000
258	A	275	TRP	0	0.035	0.003	37.354	0.003	0.003	0.000	0.000	0.000	0.000
259	A	276	SER	0	-0.050	-0.032	40.324	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	277	PRO	0	-0.059	-0.023	38.083	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	278	THR	0	0.013	-0.005	39.733	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	279	TYR	0	0.057	0.033	42.392	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	280	LEU	0	-0.035	-0.011	44.767	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	281	LYS	1	0.843	0.894	44.385	-0.120	-0.120	0.000	0.000	0.000	0.000
265	A	282	GLU	-1	-0.921	-0.924	46.793	0.105	0.105	0.000	0.000	0.000	0.000
266	A	283	VAL	0	0.003	-0.016	48.649	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	284	LYS	1	0.800	0.915	50.215	-0.088	-0.088	0.000	0.000	0.000	0.000
268	A	285	HIS	0	0.014	0.016	49.768	0.005	0.005	0.000	0.000	0.000	0.000
269	A	286	PHE	0	-0.032	-0.002	50.311	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	287	ALA	0	0.020	-0.015	48.191	0.000	0.000	0.000	0.000	0.000	0.000
271	A	288	LEU	0	0.027	0.017	40.704	0.000	0.000	0.000	0.000	0.000	0.000
272	A	289	ASP	-1	-0.890	-0.962	43.352	0.126	0.126	0.000	0.000	0.000	0.000
273	A	290	LYS	1	0.988	0.983	43.932	-0.095	-0.095	0.000	0.000	0.000	0.000
274	A	291	SER	0	0.015	0.028	42.133	0.001	0.001	0.000	0.000	0.000	0.000
275	A	292	SER	0	0.028	-0.001	39.155	0.002	0.002	0.000	0.000	0.000	0.000
276	A	293	TRP	0	-0.020	-0.003	39.848	0.008	0.008	0.000	0.000	0.000	0.000
277	A	294	ALA	0	0.018	0.009	42.146	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	295	TYR	0	0.046	0.026	33.830	0.001	0.001	0.000	0.000	0.000	0.000
279	A	296	PHE	0	-0.032	-0.009	36.764	0.003	0.003	0.000	0.000	0.000	0.000
280	A	297	LEU	0	-0.004	-0.010	38.294	0.000	0.000	0.000	0.000	0.000	0.000
281	A	298	TYR	0	-0.004	0.007	38.671	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	299	GLU	-1	-0.867	-0.936	33.709	0.180	0.180	0.000	0.000	0.000	0.000
283	A	300	TYR	0	-0.022	-0.040	32.907	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	301	ALA	0	-0.019	0.009	37.873	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	302	GLY	0	0.052	0.025	38.900	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	303	ILE	0	-0.080	-0.047	35.012	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	304	PRO	0	0.020	0.000	38.654	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	305	GLY	0	0.099	0.057	42.213	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	306	THR	0	0.015	0.015	37.556	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	307	LEU	0	-0.051	-0.017	39.714	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	308	LEU	0	0.007	-0.001	41.227	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	309	CYS	0	-0.051	-0.026	42.784	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	310	GLY	0	-0.024	0.001	42.713	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	311	TRP	0	0.043	0.020	43.572	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	312	MET	0	0.002	0.000	46.365	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	313	SER	0	0.015	0.012	45.828	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	314	ASP	-1	-1.004	-0.992	46.136	0.054	0.054	0.000	0.000	0.000	0.000
298	A	315	LYS	1	0.961	0.983	48.148	-0.052	-0.052	0.000	0.000	0.000	0.000
299	A	316	VAL	0	-0.061	-0.039	51.341	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	317	PHE	0	-0.015	-0.004	50.401	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	318	ARG	1	0.903	0.956	52.054	-0.041	-0.041	0.000	0.000	0.000	0.000
302	A	319	GLY	0	0.100	0.057	48.076	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	320	ASN	0	-0.039	-0.007	48.201	0.002	0.002	0.000	0.000	0.000	0.000
304	A	321	ARG	1	0.865	0.891	42.623	-0.057	-0.057	0.000	0.000	0.000	0.000
305	A	322	GLY	0	0.059	0.034	46.465	0.003	0.003	0.000	0.000	0.000	0.000
306	A	323	ALA	0	0.032	-0.004	47.685	0.002	0.002	0.000	0.000	0.000	0.000
307	A	324	THR	0	0.013	0.002	46.824	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	325	GLY	0	0.020	0.018	46.056	0.003	0.003	0.000	0.000	0.000	0.000
309	A	326	VAL	0	0.014	0.010	46.739	0.002	0.002	0.000	0.000	0.000	0.000
310	A	327	PHE	0	0.002	0.022	50.139	0.000	0.000	0.000	0.000	0.000	0.000
311	A	328	PHE	0	0.041	-0.003	45.345	0.001	0.001	0.000	0.000	0.000	0.000
312	A	329	MET	0	0.004	-0.002	45.244	0.003	0.003	0.000	0.000	0.000	0.000
313	A	330	THR	0	-0.038	-0.021	47.870	0.000	0.000	0.000	0.000	0.000	0.000
314	A	331	LEU	0	-0.001	-0.005	50.149	0.000	0.000	0.000	0.000	0.000	0.000
315	A	332	VAL	0	0.005	0.003	45.219	0.001	0.001	0.000	0.000	0.000	0.000
316	A	333	THR	0	-0.033	-0.013	48.319	0.002	0.002	0.000	0.000	0.000	0.000
317	A	334	ILE	0	-0.002	0.002	50.335	0.000	0.000	0.000	0.000	0.000	0.000
318	A	335	ALA	0	0.026	0.013	49.768	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	336	THR	0	-0.001	-0.029	47.721	0.002	0.002	0.000	0.000	0.000	0.000
320	A	337	ILE	0	0.008	-0.006	49.730	0.001	0.001	0.000	0.000	0.000	0.000
321	A	338	VAL	0	-0.012	0.019	53.118	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	339	TYR	0	-0.001	-0.011	50.003	0.000	0.000	0.000	0.000	0.000	0.000
323	A	340	TRP	0	0.013	0.025	51.503	0.003	0.003	0.000	0.000	0.000	0.000
324	A	341	MET	0	-0.062	-0.019	52.634	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	342	ASN	0	-0.005	-0.027	54.003	0.001	0.001	0.000	0.000	0.000	0.000
326	A	343	PRO	0	0.077	0.067	55.247	0.002	0.002	0.000	0.000	0.000	0.000
327	A	344	ALA	0	0.034	0.004	55.384	0.003	0.003	0.000	0.000	0.000	0.000
328	A	345	GLY	0	-0.019	-0.022	56.474	0.000	0.000	0.000	0.000	0.000	0.000
329	A	346	ASN	0	-0.021	-0.052	51.102	0.002	0.002	0.000	0.000	0.000	0.000
330	A	347	PRO	0	0.028	0.025	52.334	0.003	0.003	0.000	0.000	0.000	0.000
331	A	348	THR	0	-0.044	-0.029	52.101	0.004	0.004	0.000	0.000	0.000	0.000
332	A	349	VAL	0	-0.038	0.003	53.447	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	350	ASP	-1	-0.685	-0.881	48.103	0.098	0.098	0.000	0.000	0.000	0.000
334	A	351	MET	0	-0.015	0.019	46.762	0.004	0.004	0.000	0.000	0.000	0.000
335	A	352	ILE	0	0.015	0.002	47.680	0.003	0.003	0.000	0.000	0.000	0.000
336	A	353	CYS	0	-0.011	0.021	48.478	0.001	0.001	0.000	0.000	0.000	0.000
337	A	354	MET	0	-0.048	-0.027	43.940	0.003	0.003	0.000	0.000	0.000	0.000
338	A	355	ILE	0	-0.039	-0.023	44.321	0.003	0.003	0.000	0.000	0.000	0.000
339	A	356	VAL	0	-0.035	-0.023	45.149	0.001	0.001	0.000	0.000	0.000	0.000
340	A	357	ILE	0	-0.007	0.010	43.302	0.001	0.001	0.000	0.000	0.000	0.000
341	A	358	GLY	0	0.027	0.004	41.382	0.000	0.000	0.000	0.000	0.000	0.000
342	A	359	PHE	0	-0.061	-0.015	41.575	0.000	0.000	0.000	0.000	0.000	0.000
343	A	360	LEU	0	-0.006	-0.001	43.097	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	361	ILE	0	-0.010	0.012	38.743	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	362	TYR	0	-0.033	-0.033	33.959	0.005	0.005	0.000	0.000	0.000	0.000
346	A	363	GLY	0	0.053	0.021	39.281	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	364	PRO	0	0.006	-0.022	41.537	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	365	VAL	0	-0.027	0.001	35.270	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	366	MET	0	-0.018	-0.005	37.019	0.000	0.000	0.000	0.000	0.000	0.000
350	A	367	LEU	0	0.004	-0.011	38.038	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	368	ILE	0	0.052	0.041	38.916	-0.005	-0.005	0.000	0.000	0.000	0.000
352	A	369	GLY	0	0.026	0.034	36.687	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	370	LEU	0	-0.039	-0.045	37.518	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	371	HIS	0	-0.060	-0.050	39.463	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	372	ALA	0	-0.031	-0.029	38.227	-0.005	-0.005	0.000	0.000	0.000	0.000
356	A	373	LEU	0	-0.119	-0.049	36.059	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	374	GLU	-1	-0.796	-0.870	39.707	0.047	0.047	0.000	0.000	0.000	0.000
358	A	375	LEU	0	-0.026	0.014	42.498	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	376	ALA	0	-0.025	-0.019	40.338	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	377	PRO	0	0.038	0.017	41.400	0.000	0.000	0.000	0.000	0.000	0.000
361	A	378	LYS	1	1.001	0.985	39.935	-0.010	-0.010	0.000	0.000	0.000	0.000
362	A	379	LYS	1	0.915	0.971	31.366	-0.013	-0.013	0.000	0.000	0.000	0.000
363	A	380	ALA	0	0.009	0.012	35.340	0.004	0.004	0.000	0.000	0.000	0.000
364	A	381	ALA	0	0.102	0.060	36.124	0.006	0.006	0.000	0.000	0.000	0.000
365	A	382	GLY	0	0.065	0.038	32.869	0.006	0.006	0.000	0.000	0.000	0.000
366	A	383	THR	0	-0.039	-0.035	30.667	0.006	0.006	0.000	0.000	0.000	0.000
367	A	384	ALA	0	-0.016	-0.010	32.795	0.003	0.003	0.000	0.000	0.000	0.000
368	A	385	ALA	0	0.042	0.000	34.684	0.003	0.003	0.000	0.000	0.000	0.000
369	A	386	GLY	0	-0.040	-0.010	31.244	0.008	0.008	0.000	0.000	0.000	0.000
370	A	387	PHE	0	-0.020	-0.014	31.977	0.009	0.009	0.000	0.000	0.000	0.000
371	A	388	THR	0	0.008	0.010	33.513	0.006	0.006	0.000	0.000	0.000	0.000
372	A	389	GLY	0	0.034	0.029	32.451	0.003	0.003	0.000	0.000	0.000	0.000
373	A	390	LEU	0	-0.024	-0.011	27.365	0.008	0.008	0.000	0.000	0.000	0.000
374	A	391	PHE	0	0.016	0.006	31.492	0.003	0.003	0.000	0.000	0.000	0.000
375	A	392	GLY	0	0.013	-0.003	34.670	0.000	0.000	0.000	0.000	0.000	0.000
376	A	393	TYR	0	-0.015	-0.015	28.824	0.008	0.008	0.000	0.000	0.000	0.000
377	A	394	LEU	0	-0.029	-0.005	29.102	0.006	0.006	0.000	0.000	0.000	0.000
378	A	395	GLY	0	0.057	0.020	32.003	0.004	0.004	0.000	0.000	0.000	0.000
379	A	396	GLY	0	0.042	0.010	35.498	0.001	0.001	0.000	0.000	0.000	0.000
380	A	397	SER	0	-0.030	-0.023	32.628	0.004	0.004	0.000	0.000	0.000	0.000
381	A	398	VAL	0	0.017	0.027	33.027	0.000	0.000	0.000	0.000	0.000	0.000
382	A	399	ALA	0	-0.004	-0.004	35.199	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	400	ALA	0	0.005	-0.001	36.511	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	401	SER	0	-0.054	-0.036	34.827	0.003	0.003	0.000	0.000	0.000	0.000
385	A	402	ALA	0	-0.009	-0.009	36.100	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	403	ILE	0	-0.002	0.001	37.940	-0.004	-0.004	0.000	0.000	0.000	0.000
387	A	404	VAL	0	0.022	0.027	41.128	-0.005	-0.005	0.000	0.000	0.000	0.000
388	A	405	GLY	0	0.058	0.040	41.031	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	406	TYR	0	0.004	-0.003	38.616	-0.004	-0.004	0.000	0.000	0.000	0.000
390	A	407	THR	0	-0.173	-0.086	43.922	-0.006	-0.006	0.000	0.000	0.000	0.000
391	A	408	VAL	0	-0.017	-0.024	45.838	-0.003	-0.003	0.000	0.000	0.000	0.000
392	A	409	ASP	-1	-0.915	-0.935	44.730	0.096	0.096	0.000	0.000	0.000	0.000
393	A	410	PHE	0	-0.059	-0.033	47.001	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	411	PHE	0	-0.066	-0.026	50.210	-0.005	-0.005	0.000	0.000	0.000	0.000
395	A	412	GLY	0	0.075	0.044	51.235	0.001	0.001	0.000	0.000	0.000	0.000
396	A	413	TRP	0	0.099	0.026	43.610	0.002	0.002	0.000	0.000	0.000	0.000
397	A	414	ASP	-1	-0.854	-0.941	49.642	0.075	0.075	0.000	0.000	0.000	0.000
398	A	415	GLY	0	-0.061	-0.036	51.108	0.000	0.000	0.000	0.000	0.000	0.000
399	A	416	GLY	0	0.070	0.034	47.102	0.001	0.001	0.000	0.000	0.000	0.000
400	A	417	PHE	0	0.020	-0.015	47.267	0.001	0.001	0.000	0.000	0.000	0.000
401	A	418	MET	0	-0.027	0.011	49.039	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	419	VAL	0	0.027	0.021	45.034	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	420	MET	0	-0.038	0.007	43.923	0.000	0.000	0.000	0.000	0.000	0.000
404	A	421	ILE	0	-0.008	-0.012	46.383	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	422	GLY	0	0.019	0.010	49.591	-0.003	-0.003	0.000	0.000	0.000	0.000
406	A	423	GLY	0	0.014	-0.016	45.874	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	424	SER	0	-0.028	-0.032	46.496	0.000	0.000	0.000	0.000	0.000	0.000
408	A	425	ILE	0	0.018	0.015	47.407	-0.003	-0.003	0.000	0.000	0.000	0.000
409	A	426	LEU	0	0.015	0.009	47.949	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	427	ALA	0	0.000	0.016	45.172	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	428	VAL	0	0.015	0.014	46.784	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	429	ILE	0	0.056	0.025	49.739	-0.003	-0.003	0.000	0.000	0.000	0.000
413	A	430	LEU	0	-0.033	-0.030	45.982	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	431	LEU	0	-0.043	-0.026	45.394	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	432	ILE	0	-0.003	0.000	48.349	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	433	VAL	0	0.010	0.021	50.589	-0.003	-0.003	0.000	0.000	0.000	0.000
417	A	434	VAL	0	-0.029	-0.017	45.871	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	435	MET	0	-0.023	0.001	49.130	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	436	ILE	0	-0.034	-0.017	51.356	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	437	GLY	0	-0.002	-0.012	51.745	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	438	GLU	-1	-0.883	-0.936	48.337	0.045	0.045	0.000	0.000	0.000	0.000
422	A	439	LYS	1	0.949	0.968	50.806	-0.042	-0.042	0.000	0.000	0.000	0.000
423	A	440	ARG	1	0.977	0.990	54.278	-0.034	-0.034	0.000	0.000	0.000	0.000
424	A	441	ARG	1	0.908	0.957	45.893	-0.036	-0.036	0.000	0.000	0.000	0.000
425	A	442	HIS	0	-0.031	-0.013	53.562	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	443	GLU	-1	-0.906	-0.962	54.676	0.025	0.025	0.000	0.000	0.000	0.000
427	A	444	GLN	0	-0.015	-0.017	55.744	0.000	0.000	0.000	0.000	0.000	0.000
428	A	445	LEU	0	-0.022	0.011	52.689	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	446	LEU	0	0.019	0.010	56.802	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	447	GLN	0	-0.051	-0.044	59.313	0.000	0.000	0.000	0.000	0.000	0.000
431	A	448	GLU	-1	-0.960	-0.975	55.401	0.013	0.013	0.000	0.000	0.000	0.000
432	A	449	LEU	0	-0.057	-0.028	58.732	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	450	VAL	0	-0.076	-0.025	61.919	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	451	PRO	0	0.025	0.036	61.421	-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)