FMO DATABASE

FMODB ID: 3JMJL

Calculation Name: 2GTT-A-Xray372

Preferred Name:

Target Type:

Ligand Name: phosphate ion

Ligand 3-letter code: PO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2GTT

Chain ID: A

ChEMBL ID:

UniProt ID: P0DOF3

Base Structure: X-ray

Registration Date: 2023-09-23

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

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	404
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6494293.700074
FMO2-HF: Nuclear repulsion	6333097.838699
FMO2-HF: Total energy	-161195.861375
FMO2-MP2: Total energy	-161663.355729

3D Structure Molmil

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:6:ILE)

Summations of interaction energy for fragment #1(A:6:ILE)

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.
-1.781	1.428	0.042	-1.435	-1.818	0.006

Interaction energy analysis for fragmet #1(A:6:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.023

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	8	PHE	0	0.020	0.010	3.824	-2.852	-0.252	0.000	-1.304	-1.297	0.006
4	A	9	LYS	1	0.873	0.923	6.434	2.019	2.019	0.000	0.000	0.000	0.000
5	A	10	VAL	0	-0.004	0.019	10.031	0.104	0.104	0.000	0.000	0.000	0.000
6	A	11	ASN	0	0.013	-0.018	13.153	-0.019	-0.019	0.000	0.000	0.000	0.000
7	A	12	ASN	0	-0.040	0.009	16.683	0.017	0.017	0.000	0.000	0.000	0.000
8	A	13	GLN	0	0.032	0.019	19.891	0.003	0.003	0.000	0.000	0.000	0.000
9	A	14	VAL	0	0.052	0.021	18.674	0.007	0.007	0.000	0.000	0.000	0.000
10	A	15	VAL	0	0.063	0.032	13.940	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	16	SER	0	-0.064	-0.038	13.396	0.025	0.025	0.000	0.000	0.000	0.000
12	A	17	LEU	0	-0.006	-0.016	7.379	-0.108	-0.108	0.000	0.000	0.000	0.000
13	A	18	LYS	1	0.902	0.947	7.937	0.703	0.703	0.000	0.000	0.000	0.000
14	A	19	PRO	0	0.078	0.056	3.187	-0.697	-0.309	0.043	-0.111	-0.320	0.000
15	A	20	GLU	-1	-0.883	-0.955	4.382	-0.699	-0.478	-0.001	-0.020	-0.201	0.000
16	A	21	ILE	0	-0.018	-0.010	5.682	0.182	0.182	0.000	0.000	0.000	0.000
17	A	22	ILE	0	-0.030	-0.022	6.755	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	23	VAL	0	-0.038	-0.005	9.269	0.035	0.035	0.000	0.000	0.000	0.000
19	A	24	ASP	-1	-0.873	-0.942	9.809	0.437	0.437	0.000	0.000	0.000	0.000
20	A	25	GLN	0	-0.066	-0.030	12.545	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	26	HIS	0	-0.002	-0.007	13.191	-0.030	-0.030	0.000	0.000	0.000	0.000
22	A	27	GLU	-1	-0.906	-0.946	16.958	0.108	0.108	0.000	0.000	0.000	0.000
23	A	28	TYR	0	0.069	0.009	20.075	0.009	0.009	0.000	0.000	0.000	0.000
24	A	29	LYS	1	0.874	0.954	23.356	-0.096	-0.096	0.000	0.000	0.000	0.000
25	A	30	TYR	0	-0.035	-0.027	24.113	0.004	0.004	0.000	0.000	0.000	0.000
26	A	31	PRO	0	-0.055	-0.044	29.146	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	32	ALA	0	0.027	0.044	32.120	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	33	ILE	0	-0.054	-0.022	33.883	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	34	LYS	1	0.914	0.958	35.067	-0.051	-0.051	0.000	0.000	0.000	0.000
30	A	35	ASP	-1	-0.826	-0.927	37.072	0.042	0.042	0.000	0.000	0.000	0.000
31	A	36	LEU	0	-0.036	-0.015	40.303	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	37	LYS	1	0.958	1.004	41.737	-0.037	-0.037	0.000	0.000	0.000	0.000
33	A	38	LYS	1	0.944	0.981	38.121	-0.054	-0.054	0.000	0.000	0.000	0.000
34	A	39	PRO	0	-0.052	-0.014	41.153	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	40	CYS	0	-0.019	-0.007	42.692	0.001	0.001	0.000	0.000	0.000	0.000
36	A	41	ILE	0	0.004	-0.002	43.435	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	42	THR	0	0.006	-0.013	46.659	0.000	0.000	0.000	0.000	0.000	0.000
38	A	43	LEU	0	-0.065	-0.027	49.088	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	44	GLY	0	0.068	0.038	52.161	0.000	0.000	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.900	0.953	55.403	-0.021	-0.021	0.000	0.000	0.000	0.000
41	A	46	ALA	0	0.087	0.032	57.733	0.000	0.000	0.000	0.000	0.000	0.000
42	A	47	PRO	0	-0.090	-0.023	59.797	0.000	0.000	0.000	0.000	0.000	0.000
43	A	48	ASP	-1	-0.779	-0.883	62.622	0.022	0.022	0.000	0.000	0.000	0.000
44	A	49	LEU	0	0.073	0.046	63.632	0.001	0.001	0.000	0.000	0.000	0.000
45	A	50	ASN	0	-0.114	-0.071	59.662	0.000	0.000	0.000	0.000	0.000	0.000
46	A	51	LYS	1	0.913	0.935	60.816	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	52	ALA	0	0.067	0.004	61.780	0.001	0.001	0.000	0.000	0.000	0.000
48	A	53	TYR	0	0.035	0.008	55.461	0.000	0.000	0.000	0.000	0.000	0.000
49	A	54	LYS	1	0.874	0.940	56.584	-0.029	-0.029	0.000	0.000	0.000	0.000
50	A	55	SER	0	-0.044	-0.014	58.391	0.001	0.001	0.000	0.000	0.000	0.000
51	A	56	VAL	0	-0.105	-0.015	60.112	0.000	0.000	0.000	0.000	0.000	0.000
52	A	57	LEU	0	-0.002	-0.003	55.982	0.001	0.001	0.000	0.000	0.000	0.000
53	A	58	SER	0	0.030	0.016	57.815	0.000	0.000	0.000	0.000	0.000	0.000
54	A	59	GLY	0	0.029	0.010	59.917	0.000	0.000	0.000	0.000	0.000	0.000
55	A	60	MET	0	0.018	0.025	55.224	0.000	0.000	0.000	0.000	0.000	0.000
56	A	61	SER	0	-0.101	-0.081	53.912	0.000	0.000	0.000	0.000	0.000	0.000
57	A	62	ALA	0	0.078	0.047	52.845	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	63	ALA	0	-0.022	-0.018	51.104	0.000	0.000	0.000	0.000	0.000	0.000
59	A	64	LYS	1	0.941	0.963	46.657	-0.026	-0.026	0.000	0.000	0.000	0.000
60	A	65	LEU	0	-0.002	0.011	49.922	0.000	0.000	0.000	0.000	0.000	0.000
61	A	66	ASP	-1	-0.781	-0.874	50.987	0.031	0.031	0.000	0.000	0.000	0.000
62	A	67	PRO	0	-0.069	-0.074	47.961	0.001	0.001	0.000	0.000	0.000	0.000
63	A	68	ASP	-1	-0.878	-0.946	50.136	0.027	0.027	0.000	0.000	0.000	0.000
64	A	69	ASP	-1	-0.774	-0.891	53.223	0.029	0.029	0.000	0.000	0.000	0.000
65	A	70	VAL	0	-0.046	-0.016	51.211	0.000	0.000	0.000	0.000	0.000	0.000
66	A	71	CYS	0	-0.039	0.015	51.247	0.002	0.002	0.000	0.000	0.000	0.000
67	A	72	SER	0	0.035	0.013	52.736	0.000	0.000	0.000	0.000	0.000	0.000
68	A	73	TYR	0	0.119	0.029	55.043	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.054	-0.035	50.730	0.000	0.000	0.000	0.000	0.000	0.000
70	A	75	ALA	0	-0.053	-0.034	55.043	0.000	0.000	0.000	0.000	0.000	0.000
71	A	76	ALA	0	-0.033	0.000	58.381	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	77	ALA	0	-0.062	-0.041	59.131	0.000	0.000	0.000	0.000	0.000	0.000
73	A	78	MET	0	0.010	0.017	57.701	0.001	0.001	0.000	0.000	0.000	0.000
74	A	79	GLN	0	0.032	0.003	57.772	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	80	PHE	0	-0.019	-0.021	58.386	0.000	0.000	0.000	0.000	0.000	0.000
76	A	81	PHE	0	-0.043	0.001	51.517	0.001	0.001	0.000	0.000	0.000	0.000
77	A	82	GLU	-1	-0.841	-0.927	53.532	0.039	0.039	0.000	0.000	0.000	0.000
78	A	83	GLY	0	-0.015	0.006	53.702	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	84	THR	0	0.011	-0.036	49.999	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	85	CYS	0	-0.044	-0.006	46.941	0.002	0.002	0.000	0.000	0.000	0.000
81	A	86	PRO	0	-0.031	-0.014	46.013	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	87	GLU	-1	-0.831	-0.903	41.651	0.059	0.059	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.824	-0.908	36.687	0.072	0.072	0.000	0.000	0.000	0.000
84	A	89	TRP	0	-0.141	-0.071	39.922	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	90	THR	0	0.019	-0.004	43.073	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	91	SER	0	-0.070	-0.022	46.739	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	92	TYR	0	-0.020	-0.028	49.341	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	93	GLY	0	0.033	0.008	52.746	0.001	0.001	0.000	0.000	0.000	0.000
89	A	94	ILE	0	0.033	0.012	55.420	0.000	0.000	0.000	0.000	0.000	0.000
90	A	95	VAL	0	-0.052	-0.012	58.223	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	96	ILE	0	0.013	0.025	53.754	0.000	0.000	0.000	0.000	0.000	0.000
92	A	97	ALA	0	0.053	0.013	55.779	0.000	0.000	0.000	0.000	0.000	0.000
93	A	98	ARG	1	0.804	0.951	51.346	-0.033	-0.033	0.000	0.000	0.000	0.000
94	A	99	LYS	1	0.936	0.954	51.053	-0.032	-0.032	0.000	0.000	0.000	0.000
95	A	100	GLY	0	0.015	0.041	47.934	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.850	-0.950	45.695	0.047	0.047	0.000	0.000	0.000	0.000
97	A	102	LYS	1	0.931	0.957	46.944	-0.035	-0.035	0.000	0.000	0.000	0.000
98	A	103	ILE	0	0.017	0.017	47.247	0.000	0.000	0.000	0.000	0.000	0.000
99	A	118	GLY	0	0.015	0.002	56.968	0.000	0.000	0.000	0.000	0.000	0.000
100	A	119	ASN	0	-0.069	-0.049	56.129	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	120	TRP	0	0.000	-0.006	56.184	0.000	0.000	0.000	0.000	0.000	0.000
102	A	121	ALA	0	0.031	0.047	59.388	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	122	LEU	0	0.062	-0.005	61.212	0.001	0.001	0.000	0.000	0.000	0.000
104	A	123	THR	0	-0.061	-0.016	58.707	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	124	GLY	0	0.034	0.024	61.895	0.000	0.000	0.000	0.000	0.000	0.000
106	A	125	GLY	0	0.049	0.005	63.803	0.001	0.001	0.000	0.000	0.000	0.000
107	A	126	MET	0	-0.110	-0.008	65.198	0.001	0.001	0.000	0.000	0.000	0.000
108	A	127	GLU	-1	-0.851	-0.937	66.655	0.018	0.018	0.000	0.000	0.000	0.000
109	A	128	LEU	0	-0.075	-0.038	67.280	0.000	0.000	0.000	0.000	0.000	0.000
110	A	129	THR	0	0.003	-0.005	70.182	0.000	0.000	0.000	0.000	0.000	0.000
111	A	130	ARG	1	0.863	0.948	70.222	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	131	ASP	-1	-0.829	-0.917	69.560	0.019	0.019	0.000	0.000	0.000	0.000
113	A	132	PRO	0	-0.075	-0.033	65.431	0.000	0.000	0.000	0.000	0.000	0.000
114	A	133	THR	0	0.026	0.019	67.453	0.000	0.000	0.000	0.000	0.000	0.000
115	A	134	VAL	0	0.082	0.028	62.418	0.001	0.001	0.000	0.000	0.000	0.000
116	A	135	PRO	0	-0.010	-0.012	62.945	0.001	0.001	0.000	0.000	0.000	0.000
117	A	136	GLU	-1	-0.825	-0.924	62.876	0.023	0.023	0.000	0.000	0.000	0.000
118	A	137	HIS	0	0.036	0.014	60.536	0.001	0.001	0.000	0.000	0.000	0.000
119	A	138	ALA	0	-0.048	-0.017	58.406	0.001	0.001	0.000	0.000	0.000	0.000
120	A	139	SER	0	0.004	-0.017	58.063	0.002	0.002	0.000	0.000	0.000	0.000
121	A	140	LEU	0	0.026	0.019	57.091	0.001	0.001	0.000	0.000	0.000	0.000
122	A	141	VAL	0	-0.056	-0.029	53.993	0.001	0.001	0.000	0.000	0.000	0.000
123	A	142	GLY	0	0.007	0.004	53.608	0.001	0.001	0.000	0.000	0.000	0.000
124	A	143	LEU	0	0.077	0.041	52.946	0.002	0.002	0.000	0.000	0.000	0.000
125	A	144	LEU	0	0.018	0.032	52.252	0.001	0.001	0.000	0.000	0.000	0.000
126	A	145	LEU	0	0.059	0.040	48.233	0.002	0.002	0.000	0.000	0.000	0.000
127	A	146	SER	0	-0.113	-0.074	48.218	0.002	0.002	0.000	0.000	0.000	0.000
128	A	147	LEU	0	0.026	0.003	48.495	0.001	0.001	0.000	0.000	0.000	0.000
129	A	148	TYR	0	-0.063	-0.056	39.134	0.001	0.001	0.000	0.000	0.000	0.000
130	A	149	ARG	1	0.831	0.909	43.871	-0.051	-0.051	0.000	0.000	0.000	0.000
131	A	150	LEU	0	0.006	-0.004	43.993	0.002	0.002	0.000	0.000	0.000	0.000
132	A	151	SER	0	-0.012	0.015	42.113	0.001	0.001	0.000	0.000	0.000	0.000
133	A	152	LYS	1	0.867	0.941	37.367	-0.070	-0.070	0.000	0.000	0.000	0.000
134	A	153	ILE	0	-0.068	-0.011	39.914	0.003	0.003	0.000	0.000	0.000	0.000
135	A	154	SER	0	-0.007	-0.014	39.629	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	155	GLY	0	0.033	0.004	38.793	0.004	0.004	0.000	0.000	0.000	0.000
137	A	156	GLN	0	0.073	0.033	39.602	0.001	0.001	0.000	0.000	0.000	0.000
138	A	157	ASN	0	-0.035	-0.018	41.315	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	158	THR	0	-0.043	-0.020	42.019	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	159	GLY	0	0.033	0.024	44.056	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	160	ASN	0	0.014	0.011	47.432	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	161	TYR	0	0.058	0.032	43.674	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	162	LYS	1	0.971	0.993	45.602	-0.045	-0.045	0.000	0.000	0.000	0.000
144	A	163	THR	0	-0.033	-0.042	48.069	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	164	ASN	0	0.070	0.045	50.625	0.000	0.000	0.000	0.000	0.000	0.000
146	A	165	ILE	0	-0.052	-0.032	46.958	0.000	0.000	0.000	0.000	0.000	0.000
147	A	166	ALA	0	0.009	0.016	51.009	0.000	0.000	0.000	0.000	0.000	0.000
148	A	167	ASP	-1	-0.835	-0.917	52.694	0.035	0.035	0.000	0.000	0.000	0.000
149	A	168	ARG	1	0.906	0.958	49.657	-0.047	-0.047	0.000	0.000	0.000	0.000
150	A	169	ILE	0	-0.059	-0.059	50.467	0.000	0.000	0.000	0.000	0.000	0.000
151	A	170	GLU	-1	-0.871	-0.940	54.217	0.031	0.031	0.000	0.000	0.000	0.000
152	A	171	GLN	0	-0.002	-0.002	57.238	0.000	0.000	0.000	0.000	0.000	0.000
153	A	172	ILE	0	-0.020	-0.017	54.326	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	173	PHE	0	-0.071	-0.013	53.454	0.000	0.000	0.000	0.000	0.000	0.000
155	A	174	GLU	-1	-0.861	-0.952	59.109	0.028	0.028	0.000	0.000	0.000	0.000
156	A	175	THR	0	-0.061	-0.022	61.753	0.000	0.000	0.000	0.000	0.000	0.000
157	A	176	ALA	0	0.040	0.046	61.276	0.000	0.000	0.000	0.000	0.000	0.000
158	A	177	PRO	0	0.002	0.012	61.508	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	178	PHE	0	-0.082	-0.048	57.735	0.000	0.000	0.000	0.000	0.000	0.000
160	A	179	VAL	0	0.042	0.013	63.098	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	180	LYS	1	0.971	0.995	63.697	-0.025	-0.025	0.000	0.000	0.000	0.000
162	A	181	ILE	0	-0.076	-0.030	60.857	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	182	VAL	0	0.002	0.005	59.533	0.000	0.000	0.000	0.000	0.000	0.000
164	A	183	GLU	-1	-0.947	-0.990	62.630	0.023	0.023	0.000	0.000	0.000	0.000
165	A	184	HIS	0	0.033	0.023	60.948	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	185	HIS	0	0.250	0.155	60.405	0.001	0.001	0.000	0.000	0.000	0.000
167	A	186	THR	0	-0.158	-0.120	59.810	0.001	0.001	0.000	0.000	0.000	0.000
168	A	187	LEU	0	-0.026	-0.010	58.868	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	188	MET	0	0.008	-0.017	59.400	0.000	0.000	0.000	0.000	0.000	0.000
170	A	189	THR	0	-0.030	0.009	55.823	0.000	0.000	0.000	0.000	0.000	0.000
171	A	190	THR	0	0.047	0.003	56.929	0.001	0.001	0.000	0.000	0.000	0.000
172	A	191	HIS	0	-0.015	0.018	52.159	0.000	0.000	0.000	0.000	0.000	0.000
173	A	192	LYS	1	0.919	0.945	50.189	-0.037	-0.037	0.000	0.000	0.000	0.000
174	A	193	MET	0	-0.108	-0.024	52.774	0.001	0.001	0.000	0.000	0.000	0.000
175	A	194	CYS	0	0.045	0.025	51.646	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	195	ALA	0	-0.143	-0.055	49.152	0.002	0.002	0.000	0.000	0.000	0.000
177	A	196	ASN	0	0.001	0.000	48.723	0.001	0.001	0.000	0.000	0.000	0.000
178	A	197	TRP	0	0.088	0.041	45.668	0.000	0.000	0.000	0.000	0.000	0.000
179	A	198	SER	0	-0.109	-0.068	41.276	0.002	0.002	0.000	0.000	0.000	0.000
180	A	199	THR	0	0.000	-0.014	38.905	0.000	0.000	0.000	0.000	0.000	0.000
181	A	200	ILE	0	0.012	0.003	39.337	0.001	0.001	0.000	0.000	0.000	0.000
182	A	201	PRO	0	0.013	-0.018	38.252	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	202	ASN	0	0.061	0.034	40.295	0.003	0.003	0.000	0.000	0.000	0.000
184	A	203	PHE	0	0.048	0.041	43.785	0.001	0.001	0.000	0.000	0.000	0.000
185	A	204	ARG	1	0.907	0.970	35.159	-0.069	-0.069	0.000	0.000	0.000	0.000
186	A	205	PHE	0	0.007	-0.004	41.570	0.001	0.001	0.000	0.000	0.000	0.000
187	A	206	LEU	0	-0.023	0.004	42.689	0.000	0.000	0.000	0.000	0.000	0.000
188	A	207	ALA	0	0.048	0.007	44.073	0.000	0.000	0.000	0.000	0.000	0.000
189	A	208	GLY	0	-0.006	-0.011	42.692	0.001	0.001	0.000	0.000	0.000	0.000
190	A	209	THR	0	-0.047	0.004	43.585	0.000	0.000	0.000	0.000	0.000	0.000
191	A	210	TYR	0	-0.054	-0.062	45.983	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	211	ASP	-1	-0.767	-0.894	44.886	0.055	0.055	0.000	0.000	0.000	0.000
193	A	212	MET	0	-0.044	-0.031	44.168	0.001	0.001	0.000	0.000	0.000	0.000
194	A	213	PHE	0	0.061	0.039	46.146	0.000	0.000	0.000	0.000	0.000	0.000
195	A	214	PHE	0	-0.028	-0.025	49.816	0.000	0.000	0.000	0.000	0.000	0.000
196	A	215	SER	0	-0.058	-0.014	46.568	0.001	0.001	0.000	0.000	0.000	0.000
197	A	216	ARG	1	0.880	0.950	48.788	-0.048	-0.048	0.000	0.000	0.000	0.000
198	A	217	ILE	0	-0.014	-0.005	50.398	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	218	GLU	-1	-0.892	-0.935	53.841	0.036	0.036	0.000	0.000	0.000	0.000
200	A	219	HIS	0	-0.020	-0.045	56.368	0.000	0.000	0.000	0.000	0.000	0.000
201	A	220	LEU	0	0.003	0.027	57.257	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	221	TYR	0	0.023	0.008	57.936	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	222	SER	0	0.013	0.001	53.702	0.001	0.001	0.000	0.000	0.000	0.000
204	A	223	ALA	0	-0.008	0.003	53.509	0.002	0.002	0.000	0.000	0.000	0.000
205	A	224	ILE	0	0.054	0.010	51.461	0.001	0.001	0.000	0.000	0.000	0.000
206	A	225	ARG	1	0.916	0.964	45.685	-0.053	-0.053	0.000	0.000	0.000	0.000
207	A	226	VAL	0	-0.033	0.017	48.451	0.003	0.003	0.000	0.000	0.000	0.000
208	A	227	GLY	0	-0.002	-0.005	48.526	0.002	0.002	0.000	0.000	0.000	0.000
209	A	228	THR	0	0.020	-0.005	45.728	0.001	0.001	0.000	0.000	0.000	0.000
210	A	229	VAL	0	-0.002	0.026	44.222	0.003	0.003	0.000	0.000	0.000	0.000
211	A	230	VAL	0	-0.045	-0.031	41.110	0.003	0.003	0.000	0.000	0.000	0.000
212	A	231	THR	0	-0.061	-0.037	39.969	0.003	0.003	0.000	0.000	0.000	0.000
213	A	232	ALA	0	0.022	0.014	40.243	0.001	0.001	0.000	0.000	0.000	0.000
214	A	233	TYR	0	0.058	0.054	35.882	0.001	0.001	0.000	0.000	0.000	0.000
215	A	234	GLU	-1	-0.822	-0.931	35.403	0.075	0.075	0.000	0.000	0.000	0.000
216	A	235	ASP	-1	-0.902	-0.968	31.392	0.091	0.091	0.000	0.000	0.000	0.000
217	A	236	CYS	0	-0.037	-0.009	30.646	0.009	0.009	0.000	0.000	0.000	0.000
218	A	237	SER	0	0.006	-0.007	31.586	0.006	0.006	0.000	0.000	0.000	0.000
219	A	238	GLY	0	0.079	0.051	28.062	0.001	0.001	0.000	0.000	0.000	0.000
220	A	239	LEU	0	0.036	0.012	29.003	0.000	0.000	0.000	0.000	0.000	0.000
221	A	240	VAL	0	-0.045	-0.024	30.442	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	241	SER	0	-0.033	-0.037	30.647	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	242	PHE	0	0.003	0.019	28.252	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	243	THR	0	-0.013	-0.016	31.253	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	244	GLY	0	-0.027	0.011	34.439	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	245	PHE	0	0.037	-0.004	30.372	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	246	ILE	0	-0.039	-0.022	32.444	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	247	LYS	1	0.928	0.994	34.955	-0.088	-0.088	0.000	0.000	0.000	0.000
229	A	248	GLN	0	-0.055	-0.034	36.947	0.000	0.000	0.000	0.000	0.000	0.000
230	A	249	ILE	0	0.013	-0.016	35.299	0.002	0.002	0.000	0.000	0.000	0.000
231	A	250	ASN	0	-0.046	0.008	33.531	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	251	LEU	0	0.064	0.027	37.878	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	252	THR	0	-0.039	-0.004	33.438	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	253	ALA	0	0.091	0.035	35.606	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	254	ARG	1	0.869	0.927	32.061	-0.109	-0.109	0.000	0.000	0.000	0.000
236	A	255	GLU	-1	-0.845	-0.915	31.167	0.138	0.138	0.000	0.000	0.000	0.000
237	A	256	ALA	0	0.076	0.006	30.735	0.007	0.007	0.000	0.000	0.000	0.000
238	A	257	ILE	0	-0.023	-0.001	25.224	0.008	0.008	0.000	0.000	0.000	0.000
239	A	258	LEU	0	0.027	0.002	25.720	0.019	0.019	0.000	0.000	0.000	0.000
240	A	259	TYR	0	-0.039	-0.012	26.482	0.006	0.006	0.000	0.000	0.000	0.000
241	A	260	PHE	0	-0.032	-0.018	22.769	0.003	0.003	0.000	0.000	0.000	0.000
242	A	261	PHE	0	-0.011	-0.001	21.861	0.019	0.019	0.000	0.000	0.000	0.000
243	A	262	HIS	0	0.017	-0.010	14.110	0.021	0.021	0.000	0.000	0.000	0.000
244	A	263	LYS	1	1.035	1.019	10.126	-1.143	-1.143	0.000	0.000	0.000	0.000
245	A	264	ASN	0	0.017	0.007	13.764	0.059	0.059	0.000	0.000	0.000	0.000
246	A	265	PHE	0	-0.027	-0.018	15.836	-0.024	-0.024	0.000	0.000	0.000	0.000
247	A	266	GLU	-1	-0.918	-0.936	15.377	0.489	0.489	0.000	0.000	0.000	0.000
248	A	267	GLU	-1	-0.868	-0.946	13.507	0.411	0.411	0.000	0.000	0.000	0.000
249	A	268	GLU	-1	-0.745	-0.855	17.786	0.238	0.238	0.000	0.000	0.000	0.000
250	A	269	ILE	0	0.016	-0.012	20.770	-0.030	-0.030	0.000	0.000	0.000	0.000
251	A	270	ARG	1	0.955	0.967	18.262	-0.281	-0.281	0.000	0.000	0.000	0.000
252	A	271	ARG	1	0.860	0.957	17.221	-0.279	-0.279	0.000	0.000	0.000	0.000
253	A	272	MET	0	-0.023	-0.008	22.610	-0.018	-0.018	0.000	0.000	0.000	0.000
254	A	273	PHE	0	-0.047	-0.037	25.636	-0.016	-0.016	0.000	0.000	0.000	0.000
255	A	274	GLU	-1	-0.913	-0.936	24.910	0.153	0.153	0.000	0.000	0.000	0.000
256	A	275	PRO	0	-0.031	-0.007	27.082	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	276	GLY	0	-0.004	-0.014	30.188	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	277	GLN	0	0.055	0.015	30.240	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	278	GLU	-1	-0.793	-0.914	33.585	0.070	0.070	0.000	0.000	0.000	0.000
260	A	279	THR	0	-0.063	-0.045	32.931	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	280	ALA	0	-0.035	-0.018	35.510	0.000	0.000	0.000	0.000	0.000	0.000
262	A	281	VAL	0	-0.014	0.012	38.433	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	282	PRO	0	-0.006	-0.012	40.963	0.001	0.001	0.000	0.000	0.000	0.000
264	A	283	HIS	0	-0.058	-0.050	43.414	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	284	SER	0	0.033	0.025	38.984	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	285	TYR	0	0.127	0.056	39.211	0.000	0.000	0.000	0.000	0.000	0.000
267	A	286	PHE	0	0.046	0.008	32.096	0.002	0.002	0.000	0.000	0.000	0.000
268	A	287	ILE	0	-0.002	-0.016	36.679	0.003	0.003	0.000	0.000	0.000	0.000
269	A	288	HIS	1	0.787	0.911	38.961	-0.063	-0.063	0.000	0.000	0.000	0.000
270	A	289	PHE	0	-0.007	-0.002	30.833	0.000	0.000	0.000	0.000	0.000	0.000
271	A	290	ARG	1	0.879	0.965	30.981	-0.086	-0.086	0.000	0.000	0.000	0.000
272	A	291	SER	0	-0.071	-0.048	35.030	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	292	LEU	0	0.028	0.034	38.366	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	293	GLY	0	0.002	-0.040	36.371	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	294	LEU	0	-0.023	0.001	32.744	0.001	0.001	0.000	0.000	0.000	0.000
276	A	295	SER	0	0.063	0.017	31.260	0.001	0.001	0.000	0.000	0.000	0.000
277	A	296	GLY	0	-0.035	0.004	28.499	0.006	0.006	0.000	0.000	0.000	0.000
278	A	297	LYS	1	0.894	0.947	25.037	-0.102	-0.102	0.000	0.000	0.000	0.000
279	A	298	SER	0	0.045	0.020	27.205	0.005	0.005	0.000	0.000	0.000	0.000
280	A	299	PRO	0	0.030	0.022	24.771	0.006	0.006	0.000	0.000	0.000	0.000
281	A	300	TYR	0	0.052	-0.001	25.405	0.007	0.007	0.000	0.000	0.000	0.000
282	A	301	SER	0	-0.015	0.003	26.315	0.001	0.001	0.000	0.000	0.000	0.000
283	A	302	SER	0	0.027	-0.002	26.169	0.007	0.007	0.000	0.000	0.000	0.000
284	A	303	ASN	0	-0.003	-0.008	22.962	0.003	0.003	0.000	0.000	0.000	0.000
285	A	304	ALA	0	0.011	0.027	22.058	0.018	0.018	0.000	0.000	0.000	0.000
286	A	305	VAL	0	-0.054	-0.015	21.407	0.021	0.021	0.000	0.000	0.000	0.000
287	A	306	GLY	0	0.056	0.017	21.708	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	307	HIS	0	0.016	-0.005	15.825	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	308	VAL	0	-0.003	-0.017	21.150	-0.014	-0.014	0.000	0.000	0.000	0.000
290	A	309	PHE	0	-0.041	-0.012	23.999	-0.018	-0.018	0.000	0.000	0.000	0.000
291	A	310	ASN	0	0.007	-0.036	22.034	-0.031	-0.031	0.000	0.000	0.000	0.000
292	A	311	LEU	0	-0.017	0.007	24.287	-0.014	-0.014	0.000	0.000	0.000	0.000
293	A	312	ILE	0	-0.017	0.005	25.985	-0.015	-0.015	0.000	0.000	0.000	0.000
294	A	313	HIS	0	0.014	-0.011	28.869	-0.017	-0.017	0.000	0.000	0.000	0.000
295	A	314	PHE	0	0.018	0.037	25.027	-0.011	-0.011	0.000	0.000	0.000	0.000
296	A	315	VAL	0	-0.010	-0.009	29.084	-0.009	-0.009	0.000	0.000	0.000	0.000
297	A	316	GLY	0	0.029	0.000	31.428	-0.009	-0.009	0.000	0.000	0.000	0.000
298	A	317	CYS	0	-0.079	-0.042	32.491	-0.009	-0.009	0.000	0.000	0.000	0.000
299	A	318	TYR	0	0.026	0.045	32.890	-0.007	-0.007	0.000	0.000	0.000	0.000
300	A	319	MET	0	-0.012	-0.008	34.885	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	320	GLY	0	-0.038	0.001	37.578	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	321	GLN	0	-0.009	-0.001	36.959	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	322	VAL	0	0.073	0.028	37.916	0.003	0.003	0.000	0.000	0.000	0.000
304	A	323	ARG	1	0.953	0.990	34.312	-0.102	-0.102	0.000	0.000	0.000	0.000
305	A	324	SER	0	-0.005	-0.001	33.323	0.000	0.000	0.000	0.000	0.000	0.000
306	A	325	LEU	0	-0.019	-0.011	34.258	0.003	0.003	0.000	0.000	0.000	0.000
307	A	326	ASN	0	-0.072	-0.049	35.159	0.002	0.002	0.000	0.000	0.000	0.000
308	A	327	ALA	0	-0.009	0.010	32.445	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	328	THR	0	-0.020	-0.028	29.950	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	329	VAL	0	0.008	0.009	25.647	0.005	0.005	0.000	0.000	0.000	0.000
311	A	330	ILE	0	-0.039	-0.010	22.159	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	331	ALA	0	0.023	-0.004	22.878	0.017	0.017	0.000	0.000	0.000	0.000
313	A	332	ALA	0	0.002	0.010	18.586	0.009	0.009	0.000	0.000	0.000	0.000
314	A	333	CYS	0	-0.009	0.010	17.999	0.026	0.026	0.000	0.000	0.000	0.000
315	A	334	ALA	0	0.091	0.048	16.554	-0.015	-0.015	0.000	0.000	0.000	0.000
316	A	335	PRO	0	0.033	0.020	18.604	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	336	HIS	0	0.033	0.000	20.727	0.003	0.003	0.000	0.000	0.000	0.000
318	A	337	GLU	-1	-0.897	-0.944	16.510	0.427	0.427	0.000	0.000	0.000	0.000
319	A	338	MET	0	-0.020	0.005	19.753	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	339	SER	0	-0.044	-0.024	22.666	-0.017	-0.017	0.000	0.000	0.000	0.000
321	A	340	VAL	0	0.036	0.004	22.800	-0.017	-0.017	0.000	0.000	0.000	0.000
322	A	341	LEU	0	0.016	0.024	22.721	-0.013	-0.013	0.000	0.000	0.000	0.000
323	A	342	GLY	0	-0.008	-0.021	25.213	-0.013	-0.013	0.000	0.000	0.000	0.000
324	A	343	GLY	0	0.006	0.010	27.971	-0.013	-0.013	0.000	0.000	0.000	0.000
325	A	344	TYR	0	-0.017	-0.029	26.734	-0.014	-0.014	0.000	0.000	0.000	0.000
326	A	345	LEU	0	0.008	-0.004	27.186	-0.009	-0.009	0.000	0.000	0.000	0.000
327	A	346	GLY	0	0.028	0.010	30.595	-0.009	-0.009	0.000	0.000	0.000	0.000
328	A	347	GLU	-1	-0.959	-1.015	32.819	0.109	0.109	0.000	0.000	0.000	0.000
329	A	348	GLU	-1	-0.840	-0.918	33.454	0.104	0.104	0.000	0.000	0.000	0.000
330	A	349	PHE	0	-0.030	-0.027	32.067	-0.007	-0.007	0.000	0.000	0.000	0.000
331	A	350	PHE	0	-0.036	-0.018	36.806	-0.006	-0.006	0.000	0.000	0.000	0.000
332	A	351	GLY	0	-0.018	0.000	38.825	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	352	LYS	1	0.906	0.968	38.322	-0.098	-0.098	0.000	0.000	0.000	0.000
334	A	353	GLY	0	-0.017	-0.015	41.530	0.003	0.003	0.000	0.000	0.000	0.000
335	A	354	THR	0	-0.043	-0.027	40.253	0.000	0.000	0.000	0.000	0.000	0.000
336	A	355	PHE	0	-0.005	0.003	43.383	0.000	0.000	0.000	0.000	0.000	0.000
337	A	356	GLU	-1	-0.866	-0.932	46.144	0.068	0.068	0.000	0.000	0.000	0.000
338	A	357	ARG	1	0.900	0.968	49.252	-0.046	-0.046	0.000	0.000	0.000	0.000
339	A	358	ARG	1	0.929	0.956	47.427	-0.060	-0.060	0.000	0.000	0.000	0.000
340	A	359	PHE	0	-0.024	-0.003	53.689	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	360	PHE	0	-0.020	-0.018	55.045	0.000	0.000	0.000	0.000	0.000	0.000
342	A	361	ARG	1	0.889	0.946	60.299	-0.036	-0.036	0.000	0.000	0.000	0.000
343	A	362	ASP	-1	-0.837	-0.921	63.674	0.034	0.034	0.000	0.000	0.000	0.000
344	A	363	GLU	-1	-0.942	-0.982	61.659	0.035	0.035	0.000	0.000	0.000	0.000
345	A	364	LYS	1	0.952	0.971	61.386	-0.030	-0.030	0.000	0.000	0.000	0.000
346	A	365	GLU	-1	-0.793	-0.881	61.025	0.040	0.040	0.000	0.000	0.000	0.000
347	A	366	LEU	0	-0.080	-0.026	55.794	0.001	0.001	0.000	0.000	0.000	0.000
348	A	367	GLN	0	-0.011	-0.018	57.404	0.001	0.001	0.000	0.000	0.000	0.000
349	A	368	GLU	-1	-0.963	-0.982	58.119	0.037	0.037	0.000	0.000	0.000	0.000
350	A	369	TYR	0	-0.004	-0.012	51.495	0.001	0.001	0.000	0.000	0.000	0.000
351	A	370	GLU	-1	-0.993	-1.007	52.412	0.053	0.053	0.000	0.000	0.000	0.000
352	A	371	ALA	0	-0.035	0.000	52.505	0.002	0.002	0.000	0.000	0.000	0.000
353	A	372	ALA	0	-0.040	-0.011	51.753	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	398	GLU	-1	-0.937	-0.979	38.598	0.075	0.075	0.000	0.000	0.000	0.000
355	A	399	THR	0	-0.053	-0.037	37.659	0.005	0.005	0.000	0.000	0.000	0.000
356	A	400	ARG	1	0.899	0.967	35.607	-0.098	-0.098	0.000	0.000	0.000	0.000
357	A	401	SER	0	0.066	0.029	34.036	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	402	PRO	0	0.038	0.016	28.784	0.002	0.002	0.000	0.000	0.000	0.000
359	A	403	GLU	-1	-0.840	-0.926	29.270	0.155	0.155	0.000	0.000	0.000	0.000
360	A	404	ALA	0	0.002	0.011	30.215	0.004	0.004	0.000	0.000	0.000	0.000
361	A	405	VAL	0	-0.033	-0.027	28.784	0.002	0.002	0.000	0.000	0.000	0.000
362	A	406	TYR	0	0.047	0.025	21.970	0.011	0.011	0.000	0.000	0.000	0.000
363	A	407	THR	0	-0.004	-0.004	27.049	0.002	0.002	0.000	0.000	0.000	0.000
364	A	408	ARG	1	0.884	0.943	28.799	-0.127	-0.127	0.000	0.000	0.000	0.000
365	A	409	ILE	0	-0.011	-0.007	23.918	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	410	MET	0	-0.027	-0.009	21.943	0.007	0.007	0.000	0.000	0.000	0.000
367	A	411	MET	0	-0.025	-0.008	25.955	-0.006	-0.006	0.000	0.000	0.000	0.000
368	A	412	ASN	0	-0.080	-0.041	27.876	-0.020	-0.020	0.000	0.000	0.000	0.000
369	A	413	GLY	0	0.000	-0.002	24.547	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	414	GLY	0	0.024	0.028	22.551	0.020	0.020	0.000	0.000	0.000	0.000
371	A	415	ARG	1	0.929	0.963	23.163	-0.148	-0.148	0.000	0.000	0.000	0.000
372	A	416	LEU	0	-0.008	0.038	25.683	-0.009	-0.009	0.000	0.000	0.000	0.000
373	A	417	LYS	1	0.935	0.980	28.618	-0.124	-0.124	0.000	0.000	0.000	0.000
374	A	418	ARG	1	0.990	0.961	32.098	-0.080	-0.080	0.000	0.000	0.000	0.000
375	A	419	SER	0	-0.025	-0.007	34.718	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	420	HIS	0	0.066	0.050	30.830	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	421	ILE	0	0.040	0.030	30.267	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	422	ARG	1	0.973	0.978	33.567	-0.079	-0.079	0.000	0.000	0.000	0.000
379	A	423	ARG	1	0.873	0.942	35.792	-0.091	-0.091	0.000	0.000	0.000	0.000
380	A	424	TYR	0	0.023	-0.016	28.984	-0.005	-0.005	0.000	0.000	0.000	0.000
381	A	425	VAL	0	0.030	0.037	34.810	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	426	SER	0	-0.038	-0.001	36.731	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	427	VAL	0	-0.058	-0.040	36.981	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	428	SER	0	-0.056	-0.035	35.445	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	429	SER	0	-0.026	-0.001	37.580	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	430	ASN	0	-0.050	-0.022	40.182	-0.005	-0.005	0.000	0.000	0.000	0.000
387	A	431	HIS	0	0.028	-0.011	39.133	0.002	0.002	0.000	0.000	0.000	0.000
388	A	432	GLN	0	0.014	0.017	40.877	0.001	0.001	0.000	0.000	0.000	0.000
389	A	433	ALA	0	0.013	0.002	36.833	0.003	0.003	0.000	0.000	0.000	0.000
390	A	434	ARG	1	0.925	0.972	36.876	-0.075	-0.075	0.000	0.000	0.000	0.000
391	A	435	PRO	0	0.063	0.040	35.266	0.005	0.005	0.000	0.000	0.000	0.000
392	A	436	ASN	0	0.042	0.033	30.085	0.002	0.002	0.000	0.000	0.000	0.000
393	A	437	SER	0	-0.062	-0.026	30.581	0.009	0.009	0.000	0.000	0.000	0.000
394	A	438	PHE	0	0.036	0.016	27.197	0.003	0.003	0.000	0.000	0.000	0.000
395	A	439	ALA	0	0.026	0.013	31.304	0.001	0.001	0.000	0.000	0.000	0.000
396	A	440	GLU	-1	-0.957	-0.988	32.471	0.087	0.087	0.000	0.000	0.000	0.000
397	A	441	PHE	0	0.060	0.021	24.754	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	442	LEU	0	-0.067	-0.039	29.681	0.003	0.003	0.000	0.000	0.000	0.000
399	A	443	ASN	0	0.010	0.000	31.470	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	444	LYS	1	0.934	0.982	30.888	-0.079	-0.079	0.000	0.000	0.000	0.000
401	A	445	THR	0	-0.077	-0.034	26.760	0.001	0.001	0.000	0.000	0.000	0.000
402	A	446	TYR	0	-0.003	0.006	26.396	0.000	0.000	0.000	0.000	0.000	0.000
403	A	447	SER	0	-0.006	-0.027	31.744	-0.006	-0.006	0.000	0.000	0.000	0.000
404	A	448	SER	0	-0.038	0.008	35.216	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ILE)