FMO DATABASE

FMODB ID: M9MJZ

Calculation Name: 1QDM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QDM

Chain ID: A

ChEMBL ID:

UniProt ID: P42210

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	429
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7564434.234281
FMO2-HF: Nuclear repulsion	7397493.164503
FMO2-HF: Total energy	-166941.069778
FMO2-MP2: Total energy	-167420.011219

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:6:VAL)

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

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.
-18.259	-8.624	11.524	-7.251	-13.911	-0.043

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : 0.003

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	ILE	0	-0.021	-0.002	2.589	-2.723	-0.144	0.738	-1.177	-2.140	0.003
4	A	9	ALA	0	0.034	0.033	4.898	-0.015	0.035	-0.001	-0.005	-0.044	0.000
5	A	10	LEU	0	0.005	0.001	8.432	-0.084	-0.084	0.000	0.000	0.000	0.000
6	A	11	LYS	1	0.959	0.967	11.329	-0.023	-0.023	0.000	0.000	0.000	0.000
7	A	12	LYS	1	0.863	0.919	14.842	-0.106	-0.106	0.000	0.000	0.000	0.000
8	A	13	ARG	1	0.817	0.926	17.863	0.008	0.008	0.000	0.000	0.000	0.000
9	A	14	PRO	0	0.055	0.018	20.756	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	15	ILE	0	0.009	0.016	23.425	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	16	ASP	-1	-0.813	-0.894	26.011	0.010	0.010	0.000	0.000	0.000	0.000
12	A	17	ARG	1	0.930	0.945	28.905	-0.022	-0.022	0.000	0.000	0.000	0.000
13	A	18	ASN	0	-0.002	-0.016	30.465	0.000	0.000	0.000	0.000	0.000	0.000
14	A	19	SER	0	0.047	0.027	27.408	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	20	ARG	1	0.847	0.912	29.823	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	21	VAL	0	0.013	0.013	32.349	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	22	ALA	0	-0.007	-0.002	31.392	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	23	THR	0	-0.002	-0.030	30.299	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	24	GLY	0	-0.022	0.009	32.531	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	25	LEU	0	-0.067	-0.018	36.142	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	26	SER	0	-0.035	-0.028	33.487	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	2	GLU	-1	-0.886	-0.943	33.600	-0.035	-0.035	0.000	0.000	0.000	0.000
23	A	3	GLU	-1	-1.014	-1.039	33.683	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	4	GLU	-1	-0.887	-0.940	33.742	-0.030	-0.030	0.000	0.000	0.000	0.000
25	A	5	GLY	0	-0.044	-0.027	32.583	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	6	ASP	-1	-0.856	-0.941	27.442	-0.071	-0.071	0.000	0.000	0.000	0.000
27	A	7	ILE	0	0.079	0.035	25.571	0.003	0.003	0.000	0.000	0.000	0.000
28	A	8	VAL	0	-0.054	-0.024	23.436	0.000	0.000	0.000	0.000	0.000	0.000
29	A	9	ALA	0	-0.025	-0.009	25.832	0.002	0.002	0.000	0.000	0.000	0.000
30	A	10	LEU	0	-0.008	-0.005	28.122	0.005	0.005	0.000	0.000	0.000	0.000
31	A	11	LYS	1	0.685	0.849	20.100	0.076	0.076	0.000	0.000	0.000	0.000
32	A	12	ASN	0	0.103	0.052	25.573	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	13	TYR	0	-0.008	-0.029	19.898	0.005	0.005	0.000	0.000	0.000	0.000
34	A	14	MET	0	-0.090	-0.022	22.970	0.003	0.003	0.000	0.000	0.000	0.000
35	A	15	ASN	0	-0.016	-0.001	24.712	0.007	0.007	0.000	0.000	0.000	0.000
36	A	16	ALA	0	0.049	0.049	19.268	0.004	0.004	0.000	0.000	0.000	0.000
37	A	17	GLN	0	-0.031	-0.050	19.342	0.006	0.006	0.000	0.000	0.000	0.000
38	A	18	TYR	0	-0.013	-0.002	14.332	0.012	0.012	0.000	0.000	0.000	0.000
39	A	19	PHE	0	-0.064	-0.019	14.245	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	20	GLY	0	0.081	0.032	10.205	0.037	0.037	0.000	0.000	0.000	0.000
41	A	21	GLU	-1	-0.892	-0.915	9.505	-0.250	-0.250	0.000	0.000	0.000	0.000
42	A	22	ILE	0	0.036	0.023	8.664	-0.031	-0.031	0.000	0.000	0.000	0.000
43	A	23	GLY	0	0.038	0.001	10.070	0.056	0.056	0.000	0.000	0.000	0.000
44	A	24	VAL	0	-0.020	0.008	11.471	-0.064	-0.064	0.000	0.000	0.000	0.000
45	A	25	GLY	0	-0.009	-0.009	14.188	0.039	0.039	0.000	0.000	0.000	0.000
46	A	26	THR	0	-0.015	-0.005	14.569	-0.050	-0.050	0.000	0.000	0.000	0.000
47	A	27	PRO	0	0.025	-0.011	16.199	0.025	0.025	0.000	0.000	0.000	0.000
48	A	28	PRO	0	-0.007	0.022	12.160	0.009	0.009	0.000	0.000	0.000	0.000
49	A	29	GLN	0	-0.003	-0.003	14.225	0.044	0.044	0.000	0.000	0.000	0.000
50	A	30	LYS	1	0.800	0.875	10.396	0.272	0.272	0.000	0.000	0.000	0.000
51	A	31	PHE	0	-0.005	0.001	13.863	0.026	0.026	0.000	0.000	0.000	0.000
52	A	32	THR	0	0.013	0.015	13.508	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	33	VAL	0	-0.029	-0.008	12.154	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	34	ILE	0	0.034	0.028	13.770	0.016	0.016	0.000	0.000	0.000	0.000
55	A	35	PHE	0	0.001	-0.006	7.438	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	36	ASP	-1	-0.673	-0.823	12.549	-0.070	-0.070	0.000	0.000	0.000	0.000
57	A	37	THR	0	0.015	0.021	13.636	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	38	GLY	0	0.018	0.003	15.775	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	39	SER	0	0.002	-0.013	17.893	0.010	0.010	0.000	0.000	0.000	0.000
60	A	40	SER	0	-0.028	-0.045	16.928	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	41	ASN	0	0.004	0.008	17.489	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	42	LEU	0	0.018	0.022	13.211	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	43	TRP	0	-0.027	-0.034	16.663	0.005	0.005	0.000	0.000	0.000	0.000
64	A	44	VAL	0	-0.002	0.015	16.657	0.000	0.000	0.000	0.000	0.000	0.000
65	A	45	PRO	0	0.075	0.053	19.712	0.004	0.004	0.000	0.000	0.000	0.000
66	A	46	SER	0	0.033	-0.005	22.316	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	47	ALA	0	-0.037	-0.029	24.763	0.010	0.010	0.000	0.000	0.000	0.000
68	A	48	LYS	1	0.889	0.938	26.700	0.105	0.105	0.000	0.000	0.000	0.000
69	A	49	CYS	0	-0.009	0.019	26.765	0.003	0.003	0.000	0.000	0.000	0.000
70	A	50	TYR	0	-0.018	-0.013	29.574	0.001	0.001	0.000	0.000	0.000	0.000
71	A	51	PHE	0	0.058	0.025	32.920	0.003	0.003	0.000	0.000	0.000	0.000
72	A	52	SER	0	0.001	0.013	30.593	0.004	0.004	0.000	0.000	0.000	0.000
73	A	53	ILE	0	0.053	0.017	31.475	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	54	ALA	0	0.080	0.039	27.836	0.001	0.001	0.000	0.000	0.000	0.000
75	A	56	TYR	0	-0.131	-0.074	27.355	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	57	LEU	0	-0.013	0.008	26.926	0.004	0.004	0.000	0.000	0.000	0.000
77	A	58	HIS	1	0.809	0.915	22.391	0.065	0.065	0.000	0.000	0.000	0.000
78	A	59	SER	0	-0.006	0.010	19.900	0.002	0.002	0.000	0.000	0.000	0.000
79	A	60	ARG	1	0.811	0.897	22.039	0.079	0.079	0.000	0.000	0.000	0.000
80	A	61	TYR	0	0.022	0.002	18.604	0.006	0.006	0.000	0.000	0.000	0.000
81	A	62	LYS	1	0.829	0.894	21.212	0.134	0.134	0.000	0.000	0.000	0.000
82	A	63	ALA	0	0.054	0.025	22.301	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	64	GLY	0	0.003	-0.005	23.265	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	65	ALA	0	-0.056	-0.011	22.912	0.005	0.005	0.000	0.000	0.000	0.000
85	A	66	SER	0	-0.071	-0.057	18.865	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	67	SER	0	0.002	-0.015	20.109	0.012	0.012	0.000	0.000	0.000	0.000
87	A	68	THR	0	-0.063	-0.058	16.827	0.004	0.004	0.000	0.000	0.000	0.000
88	A	69	TYR	0	-0.043	-0.009	19.486	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	70	LYS	1	0.858	0.904	19.791	0.266	0.266	0.000	0.000	0.000	0.000
90	A	71	LYS	1	0.869	0.953	22.902	0.127	0.127	0.000	0.000	0.000	0.000
91	A	72	ASN	0	-0.008	-0.017	23.780	0.019	0.019	0.000	0.000	0.000	0.000
92	A	73	GLY	0	0.016	0.004	26.021	0.000	0.000	0.000	0.000	0.000	0.000
93	A	74	LYS	1	0.901	0.972	24.847	0.160	0.160	0.000	0.000	0.000	0.000
94	A	75	PRO	0	0.016	0.005	27.434	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	76	ALA	0	-0.014	-0.017	26.206	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	77	ALA	0	0.003	-0.011	27.896	0.001	0.001	0.000	0.000	0.000	0.000
97	A	78	ILE	0	-0.030	0.000	22.865	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	79	GLN	0	-0.029	-0.014	27.122	0.003	0.003	0.000	0.000	0.000	0.000
99	A	80	TYR	0	0.018	0.020	21.424	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	81	GLY	0	0.111	0.063	27.845	0.002	0.002	0.000	0.000	0.000	0.000
101	A	82	THR	0	-0.018	-0.021	28.442	0.001	0.001	0.000	0.000	0.000	0.000
102	A	83	GLY	0	-0.037	-0.039	28.856	0.001	0.001	0.000	0.000	0.000	0.000
103	A	84	SER	0	-0.045	-0.009	28.652	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	85	ILE	0	0.018	0.010	24.208	0.001	0.001	0.000	0.000	0.000	0.000
105	A	86	ALA	0	0.036	0.010	27.566	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	87	GLY	0	0.010	-0.002	26.804	0.000	0.000	0.000	0.000	0.000	0.000
107	A	88	TYR	0	-0.131	-0.077	25.892	0.009	0.009	0.000	0.000	0.000	0.000
108	A	89	PHE	0	-0.002	-0.013	20.976	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	90	SER	0	-0.056	-0.051	21.646	0.014	0.014	0.000	0.000	0.000	0.000
110	A	91	GLU	-1	-0.809	-0.886	18.856	-0.233	-0.233	0.000	0.000	0.000	0.000
111	A	92	ASP	-1	-0.702	-0.783	16.378	-0.255	-0.255	0.000	0.000	0.000	0.000
112	A	93	SER	0	-0.032	-0.018	12.577	-0.023	-0.023	0.000	0.000	0.000	0.000
113	A	94	VAL	0	-0.006	-0.002	9.478	0.034	0.034	0.000	0.000	0.000	0.000
114	A	95	THR	0	-0.035	-0.017	6.933	-0.102	-0.102	0.000	0.000	0.000	0.000
115	A	96	VAL	0	-0.007	0.003	3.701	0.017	0.205	0.002	-0.042	-0.149	0.000
116	A	97	GLY	0	0.029	0.013	2.846	-1.445	-0.580	0.336	-0.483	-0.719	-0.001
117	A	98	ASP	-1	-0.929	-0.967	2.287	-6.856	-3.905	1.827	-1.992	-2.786	-0.024
118	A	99	LEU	0	-0.009	0.005	2.109	-0.003	-1.508	6.327	-1.128	-3.693	-0.002
119	A	100	VAL	0	-0.006	-0.011	4.759	0.414	0.446	-0.001	-0.011	-0.020	0.000
120	A	101	VAL	0	0.011	0.004	7.795	0.039	0.039	0.000	0.000	0.000	0.000
121	A	102	LYS	1	0.974	0.994	9.863	0.502	0.502	0.000	0.000	0.000	0.000
122	A	103	ASP	-1	-0.853	-0.946	13.352	-0.331	-0.331	0.000	0.000	0.000	0.000
123	A	104	GLN	0	0.005	0.012	13.007	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	105	GLU	-1	-0.754	-0.859	15.253	-0.259	-0.259	0.000	0.000	0.000	0.000
125	A	106	PHE	0	-0.081	-0.046	16.938	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	107	ILE	0	0.020	0.012	19.021	0.014	0.014	0.000	0.000	0.000	0.000
127	A	108	GLU	-1	-0.720	-0.777	21.119	-0.148	-0.148	0.000	0.000	0.000	0.000
128	A	109	ALA	0	0.030	0.007	23.040	0.009	0.009	0.000	0.000	0.000	0.000
129	A	110	THR	0	-0.020	-0.033	25.339	0.002	0.002	0.000	0.000	0.000	0.000
130	A	111	LYS	1	0.948	0.949	28.520	0.065	0.065	0.000	0.000	0.000	0.000
131	A	112	GLU	-1	-0.821	-0.918	24.785	-0.091	-0.091	0.000	0.000	0.000	0.000
132	A	113	PRO	0	-0.059	-0.017	28.590	0.004	0.004	0.000	0.000	0.000	0.000
133	A	114	GLY	0	0.105	0.035	30.194	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	115	ILE	0	0.003	0.006	30.633	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	116	THR	0	0.030	-0.008	25.197	0.002	0.002	0.000	0.000	0.000	0.000
136	A	117	PHE	0	-0.016	-0.017	23.069	0.000	0.000	0.000	0.000	0.000	0.000
137	A	118	LEU	0	-0.042	0.004	26.649	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	119	VAL	0	0.025	-0.005	27.257	0.001	0.001	0.000	0.000	0.000	0.000
139	A	120	ALA	0	-0.045	0.010	22.783	0.004	0.004	0.000	0.000	0.000	0.000
140	A	121	LYS	1	0.812	0.891	21.234	0.004	0.004	0.000	0.000	0.000	0.000
141	A	122	PHE	0	-0.013	-0.017	17.653	0.005	0.005	0.000	0.000	0.000	0.000
142	A	123	ASP	-1	-0.826	-0.923	17.825	-0.099	-0.099	0.000	0.000	0.000	0.000
143	A	124	GLY	0	0.065	0.016	17.451	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	125	ILE	0	-0.061	-0.003	16.386	0.013	0.013	0.000	0.000	0.000	0.000
145	A	126	LEU	0	0.017	0.008	9.878	-0.023	-0.023	0.000	0.000	0.000	0.000
146	A	127	GLY	0	-0.017	-0.005	13.924	0.020	0.020	0.000	0.000	0.000	0.000
147	A	128	LEU	0	-0.066	-0.046	9.400	-0.048	-0.048	0.000	0.000	0.000	0.000
148	A	129	GLY	0	0.069	0.048	13.189	0.003	0.003	0.000	0.000	0.000	0.000
149	A	130	PHE	0	-0.050	-0.027	15.931	-0.040	-0.040	0.000	0.000	0.000	0.000
150	A	131	LYS	1	0.900	0.939	18.407	0.172	0.172	0.000	0.000	0.000	0.000
151	A	132	GLU	-1	-0.845	-0.903	19.954	-0.137	-0.137	0.000	0.000	0.000	0.000
152	A	133	ILE	0	0.027	0.026	20.748	0.006	0.006	0.000	0.000	0.000	0.000
153	A	134	SER	0	-0.060	-0.013	20.099	0.004	0.004	0.000	0.000	0.000	0.000
154	A	135	VAL	0	0.073	0.021	22.069	0.005	0.005	0.000	0.000	0.000	0.000
155	A	136	GLY	0	-0.010	-0.013	23.521	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	137	LYS	1	0.800	0.888	23.473	0.135	0.135	0.000	0.000	0.000	0.000
157	A	138	ALA	0	-0.017	0.018	19.744	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	139	VAL	0	0.001	-0.002	15.930	0.005	0.005	0.000	0.000	0.000	0.000
159	A	140	PRO	0	0.014	0.019	14.158	-0.024	-0.024	0.000	0.000	0.000	0.000
160	A	141	VAL	0	0.087	0.031	9.225	-0.025	-0.025	0.000	0.000	0.000	0.000
161	A	142	TRP	0	-0.004	-0.002	6.288	-0.091	-0.091	0.000	0.000	0.000	0.000
162	A	143	TYR	0	0.020	-0.010	10.333	-0.025	-0.025	0.000	0.000	0.000	0.000
163	A	144	LYS	1	0.847	0.914	12.153	0.339	0.339	0.000	0.000	0.000	0.000
164	A	145	MET	0	0.006	0.009	5.731	-0.198	-0.124	-0.001	-0.003	-0.071	0.000
165	A	146	ILE	0	-0.091	-0.039	8.120	-0.114	-0.114	0.000	0.000	0.000	0.000
166	A	147	GLU	-1	-0.917	-0.952	9.726	-0.227	-0.227	0.000	0.000	0.000	0.000
167	A	148	GLN	0	-0.100	-0.065	10.329	-0.047	-0.047	0.000	0.000	0.000	0.000
168	A	149	GLY	0	0.014	0.015	9.741	0.020	0.020	0.000	0.000	0.000	0.000
169	A	150	LEU	0	-0.075	-0.023	4.976	-0.064	-0.064	0.000	0.000	0.000	0.000
170	A	151	VAL	0	-0.040	-0.027	3.135	-1.243	-0.562	0.047	-0.115	-0.613	0.000
171	A	152	SER	0	-0.034	-0.004	5.133	0.332	0.332	0.000	0.000	0.000	0.000
172	A	153	ASP	-1	-0.878	-0.916	6.909	0.261	0.261	0.000	0.000	0.000	0.000
173	A	154	PRO	0	0.025	0.027	7.546	-0.218	-0.218	0.000	0.000	0.000	0.000
174	A	155	VAL	0	-0.043	-0.047	7.795	0.111	0.111	0.000	0.000	0.000	0.000
175	A	156	PHE	0	0.053	0.020	6.722	-0.285	-0.285	0.000	0.000	0.000	0.000
176	A	157	SER	0	-0.056	-0.019	7.276	0.187	0.187	0.000	0.000	0.000	0.000
177	A	158	PHE	0	0.067	0.029	8.636	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	159	TRP	0	-0.018	-0.019	11.304	0.053	0.053	0.000	0.000	0.000	0.000
179	A	160	LEU	0	-0.021	0.000	13.046	0.020	0.020	0.000	0.000	0.000	0.000
180	A	161	ASN	0	0.026	-0.002	15.529	-0.030	-0.030	0.000	0.000	0.000	0.000
181	A	162	ARG	1	0.741	0.872	12.243	-0.227	-0.227	0.000	0.000	0.000	0.000
182	A	163	HIS	1	0.877	0.923	16.701	-0.268	-0.268	0.000	0.000	0.000	0.000
183	A	164	VAL	0	-0.012	-0.022	17.975	0.028	0.028	0.000	0.000	0.000	0.000
184	A	165	ASP	-1	-0.874	-0.926	21.344	0.153	0.153	0.000	0.000	0.000	0.000
185	A	166	GLU	-1	-0.868	-0.905	16.742	0.183	0.183	0.000	0.000	0.000	0.000
186	A	167	GLY	0	-0.011	0.002	21.430	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	168	GLU	-1	-0.842	-0.924	19.327	0.119	0.119	0.000	0.000	0.000	0.000
188	A	169	GLY	0	0.020	0.006	15.247	-0.021	-0.021	0.000	0.000	0.000	0.000
189	A	170	GLY	0	0.007	-0.002	13.183	0.002	0.002	0.000	0.000	0.000	0.000
190	A	171	GLU	-1	-0.817	-0.897	7.277	1.327	1.327	0.000	0.000	0.000	0.000
191	A	172	ILE	0	-0.006	0.012	6.804	0.039	0.039	0.000	0.000	0.000	0.000
192	A	173	ILE	0	-0.053	-0.018	3.126	-0.587	0.174	0.073	-0.308	-0.527	0.001
193	A	174	PHE	0	0.004	-0.003	2.657	-1.022	0.576	0.240	-0.457	-1.381	0.001
194	A	175	GLY	0	0.049	0.002	2.275	-5.450	-4.220	1.938	-1.528	-1.641	-0.021
195	A	176	GLY	0	0.024	-0.001	4.782	0.499	0.630	-0.001	-0.002	-0.127	0.000
196	A	177	MET	0	-0.015	-0.012	5.702	-0.292	-0.292	0.000	0.000	0.000	0.000
197	A	178	ASP	-1	-0.738	-0.842	7.710	1.412	1.412	0.000	0.000	0.000	0.000
198	A	179	PRO	0	0.031	0.016	9.648	-0.175	-0.175	0.000	0.000	0.000	0.000
199	A	180	LYS	1	0.879	0.923	11.727	-1.089	-1.089	0.000	0.000	0.000	0.000
200	A	181	HIS	1	0.762	0.867	9.600	-0.885	-0.885	0.000	0.000	0.000	0.000
201	A	182	TYR	0	0.046	0.018	11.918	-0.074	-0.074	0.000	0.000	0.000	0.000
202	A	183	VAL	0	-0.002	0.018	16.609	0.021	0.021	0.000	0.000	0.000	0.000
203	A	184	GLY	0	-0.008	0.001	19.999	-0.025	-0.025	0.000	0.000	0.000	0.000
204	A	185	GLU	-1	-0.864	-0.942	18.469	0.183	0.183	0.000	0.000	0.000	0.000
205	A	186	HIS	1	0.818	0.924	14.230	-0.273	-0.273	0.000	0.000	0.000	0.000
206	A	187	THR	0	0.021	0.023	18.506	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	188	TYR	0	-0.019	-0.028	14.005	0.008	0.008	0.000	0.000	0.000	0.000
208	A	189	VAL	0	0.011	0.025	20.263	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	190	PRO	0	0.013	-0.013	20.825	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	191	VAL	0	-0.061	-0.016	18.914	0.002	0.002	0.000	0.000	0.000	0.000
211	A	192	THR	0	-0.045	-0.041	21.997	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	193	GLN	0	0.025	0.011	24.739	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	194	LYS	1	0.918	0.969	19.450	0.139	0.139	0.000	0.000	0.000	0.000
214	A	195	GLY	0	0.026	-0.003	22.203	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	196	TYR	0	0.054	0.029	21.007	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	197	TRP	0	-0.032	-0.018	13.895	0.011	0.011	0.000	0.000	0.000	0.000
217	A	198	GLN	0	0.030	0.009	19.660	0.009	0.009	0.000	0.000	0.000	0.000
218	A	199	PHE	0	0.011	-0.005	21.425	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	200	ASP	-1	-0.842	-0.910	24.105	-0.012	-0.012	0.000	0.000	0.000	0.000
220	A	201	MET	0	-0.083	-0.024	26.772	0.009	0.009	0.000	0.000	0.000	0.000
221	A	202	GLY	0	0.016	0.001	28.264	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	203	ASP	-1	-0.739	-0.840	31.564	0.022	0.022	0.000	0.000	0.000	0.000
223	A	204	VAL	0	-0.033	-0.022	31.451	0.004	0.004	0.000	0.000	0.000	0.000
224	A	205	LEU	0	-0.052	-0.008	33.535	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	206	VAL	0	0.052	0.015	34.506	0.003	0.003	0.000	0.000	0.000	0.000
226	A	207	GLY	0	0.007	0.006	36.409	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	208	GLY	0	-0.042	-0.016	37.162	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	209	LYS	1	0.918	0.957	38.546	-0.034	-0.034	0.000	0.000	0.000	0.000
229	A	210	SER	0	0.013	-0.028	38.319	0.000	0.000	0.000	0.000	0.000	0.000
230	A	211	THR	0	-0.010	-0.015	36.792	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	212	GLY	0	0.009	0.025	39.469	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	213	PHE	0	0.019	-0.031	36.512	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	214	CYS	0	-0.024	-0.006	31.371	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	215	ALA	0	-0.005	0.021	35.039	0.001	0.001	0.000	0.000	0.000	0.000
235	A	216	GLY	0	-0.053	-0.023	36.718	0.001	0.001	0.000	0.000	0.000	0.000
236	A	217	GLY	0	-0.040	-0.010	33.298	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	219	ALA	0	0.019	0.034	28.133	0.002	0.002	0.000	0.000	0.000	0.000
238	A	220	ALA	0	0.034	0.003	25.069	0.004	0.004	0.000	0.000	0.000	0.000
239	A	221	ILE	0	0.018	0.020	21.452	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	222	ALA	0	-0.029	0.006	18.411	0.010	0.010	0.000	0.000	0.000	0.000
241	A	223	ASP	-1	-0.803	-0.913	18.839	-0.074	-0.074	0.000	0.000	0.000	0.000
242	A	224	SER	0	0.015	-0.019	15.120	0.009	0.009	0.000	0.000	0.000	0.000
243	A	225	GLY	0	-0.039	-0.009	16.989	0.003	0.003	0.000	0.000	0.000	0.000
244	A	226	THR	0	-0.025	-0.022	18.473	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	227	SER	0	-0.014	-0.019	20.805	0.008	0.008	0.000	0.000	0.000	0.000
246	A	228	LEU	0	-0.052	-0.030	23.016	0.005	0.005	0.000	0.000	0.000	0.000
247	A	229	LEU	0	-0.033	-0.002	24.926	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	230	ALA	0	0.003	0.002	27.619	0.000	0.000	0.000	0.000	0.000	0.000
249	A	231	GLY	0	0.071	0.027	29.574	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	232	PRO	0	0.029	0.020	32.125	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	233	THR	0	0.029	-0.035	35.667	0.004	0.004	0.000	0.000	0.000	0.000
252	A	234	ALA	0	-0.005	0.019	38.417	0.002	0.002	0.000	0.000	0.000	0.000
253	A	235	ILE	0	0.036	0.024	34.831	0.002	0.002	0.000	0.000	0.000	0.000
254	A	236	ILE	0	0.002	0.006	33.114	0.003	0.003	0.000	0.000	0.000	0.000
255	A	237	THR	0	0.002	-0.026	37.012	0.001	0.001	0.000	0.000	0.000	0.000
256	A	238	GLU	-1	-0.815	-0.889	40.033	0.020	0.020	0.000	0.000	0.000	0.000
257	A	239	ILE	0	-0.041	-0.023	33.993	0.002	0.002	0.000	0.000	0.000	0.000
258	A	240	ASN	0	0.000	-0.005	37.906	0.004	0.004	0.000	0.000	0.000	0.000
259	A	241	GLU	-1	-0.808	-0.873	39.825	0.019	0.019	0.000	0.000	0.000	0.000
260	A	242	LYS	1	0.822	0.901	40.087	-0.023	-0.023	0.000	0.000	0.000	0.000
261	A	243	ILE	0	-0.031	-0.006	35.968	0.002	0.002	0.000	0.000	0.000	0.000
262	A	244	GLY	0	0.008	0.009	39.343	0.001	0.001	0.000	0.000	0.000	0.000
263	A	245	ALA	0	-0.095	-0.045	37.767	0.000	0.000	0.000	0.000	0.000	0.000
264	A	246	ALA	0	-0.063	-0.044	39.749	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	247	GLY	0	0.028	0.023	40.681	0.000	0.000	0.000	0.000	0.000	0.000
266	A	1	VAL	0	-0.030	-0.009	42.154	0.000	0.000	0.000	0.000	0.000	0.000
267	A	2	VAL	0	-0.017	-0.017	44.429	0.000	0.000	0.000	0.000	0.000	0.000
268	A	3	SER	0	0.011	0.016	46.464	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	4	GLN	0	0.063	0.004	48.404	0.001	0.001	0.000	0.000	0.000	0.000
270	A	5	GLU	-1	-0.839	-0.908	48.687	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	6	CYS	0	-0.018	0.009	45.953	0.000	0.000	0.000	0.000	0.000	0.000
272	A	7	LYS	1	0.857	0.919	50.505	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	8	THR	0	-0.069	-0.042	53.404	0.000	0.000	0.000	0.000	0.000	0.000
274	A	9	ILE	0	-0.023	-0.021	50.515	0.000	0.000	0.000	0.000	0.000	0.000
275	A	10	VAL	0	0.001	-0.002	52.373	0.000	0.000	0.000	0.000	0.000	0.000
276	A	11	SER	0	-0.046	-0.013	55.017	0.000	0.000	0.000	0.000	0.000	0.000
277	A	12	GLN	0	-0.025	0.007	58.392	0.000	0.000	0.000	0.000	0.000	0.000
278	A	13	TYR	0	0.022	-0.020	55.958	0.000	0.000	0.000	0.000	0.000	0.000
279	A	14	GLY	0	0.040	0.034	55.642	0.000	0.000	0.000	0.000	0.000	0.000
280	A	15	GLN	0	-0.046	-0.053	56.566	0.001	0.001	0.000	0.000	0.000	0.000
281	A	16	GLN	0	-0.021	-0.003	58.587	0.000	0.000	0.000	0.000	0.000	0.000
282	A	17	ILE	0	0.008	-0.007	52.305	0.000	0.000	0.000	0.000	0.000	0.000
283	A	18	LEU	0	0.041	0.006	54.552	0.000	0.000	0.000	0.000	0.000	0.000
284	A	19	ASP	-1	-0.811	-0.893	55.773	0.006	0.006	0.000	0.000	0.000	0.000
285	A	20	LEU	0	-0.024	-0.001	56.231	0.000	0.000	0.000	0.000	0.000	0.000
286	A	21	LEU	0	-0.017	-0.016	50.441	0.000	0.000	0.000	0.000	0.000	0.000
287	A	22	LEU	0	-0.053	-0.020	54.358	0.001	0.001	0.000	0.000	0.000	0.000
288	A	23	ALA	0	-0.080	-0.034	56.828	0.000	0.000	0.000	0.000	0.000	0.000
289	A	24	GLU	-1	-0.979	-0.983	54.143	0.008	0.008	0.000	0.000	0.000	0.000
290	A	25	THR	0	-0.056	-0.018	55.233	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	26	GLN	0	-0.004	-0.018	51.236	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	27	PRO	0	0.090	0.026	47.865	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	28	LYS	1	0.766	0.873	46.370	0.006	0.006	0.000	0.000	0.000	0.000
294	A	29	LYS	1	0.916	0.938	48.997	0.003	0.003	0.000	0.000	0.000	0.000
295	A	30	ILE	0	0.054	0.048	52.073	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	31	CYS	0	0.021	0.018	47.891	0.002	0.002	0.000	0.000	0.000	0.000
297	A	32	SER	0	0.000	0.014	52.675	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	33	GLN	0	-0.045	-0.025	54.391	0.000	0.000	0.000	0.000	0.000	0.000
299	A	34	VAL	0	-0.055	-0.023	55.193	0.000	0.000	0.000	0.000	0.000	0.000
300	A	35	GLY	0	-0.001	-0.004	57.214	0.000	0.000	0.000	0.000	0.000	0.000
301	A	36	LEU	0	-0.026	-0.013	53.194	0.000	0.000	0.000	0.000	0.000	0.000
302	A	37	CYS	0	-0.094	-0.017	48.940	0.001	0.001	0.000	0.000	0.000	0.000
303	A	65	ALA	0	0.010	0.003	52.407	0.000	0.000	0.000	0.000	0.000	0.000
304	A	66	ASP	-1	-0.856	-0.955	47.599	-0.013	-0.013	0.000	0.000	0.000	0.000
305	A	67	PRO	0	0.004	0.009	47.284	0.001	0.001	0.000	0.000	0.000	0.000
306	A	68	MET	0	0.021	0.025	48.370	0.002	0.002	0.000	0.000	0.000	0.000
307	A	70	SER	0	0.049	0.006	44.671	0.000	0.000	0.000	0.000	0.000	0.000
308	A	71	ALA	0	-0.015	-0.004	45.806	0.001	0.001	0.000	0.000	0.000	0.000
309	A	73	GLU	-1	-0.764	-0.873	45.367	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	74	MET	0	-0.032	0.001	41.706	0.002	0.002	0.000	0.000	0.000	0.000
311	A	75	ALA	0	0.028	0.008	45.256	0.002	0.002	0.000	0.000	0.000	0.000
312	A	76	VAL	0	-0.029	-0.027	47.942	0.002	0.002	0.000	0.000	0.000	0.000
313	A	77	VAL	0	0.010	0.009	41.983	0.001	0.001	0.000	0.000	0.000	0.000
314	A	78	TRP	0	-0.011	-0.019	42.292	0.002	0.002	0.000	0.000	0.000	0.000
315	A	79	MET	0	-0.015	-0.006	45.793	0.002	0.002	0.000	0.000	0.000	0.000
316	A	80	GLN	0	0.043	0.016	45.606	0.000	0.000	0.000	0.000	0.000	0.000
317	A	81	ASN	0	-0.015	-0.014	42.191	0.002	0.002	0.000	0.000	0.000	0.000
318	A	82	GLN	0	-0.054	-0.012	45.332	0.003	0.003	0.000	0.000	0.000	0.000
319	A	83	LEU	0	0.052	0.022	48.396	0.001	0.001	0.000	0.000	0.000	0.000
320	A	84	ALA	0	-0.008	0.009	45.600	0.001	0.001	0.000	0.000	0.000	0.000
321	A	85	GLN	0	-0.137	-0.065	42.965	0.004	0.004	0.000	0.000	0.000	0.000
322	A	86	ASN	0	-0.070	-0.049	47.174	0.000	0.000	0.000	0.000	0.000	0.000
323	A	87	LYS	1	0.855	0.948	48.037	-0.018	-0.018	0.000	0.000	0.000	0.000
324	A	88	THR	0	0.023	0.006	51.783	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	89	GLN	0	0.084	0.019	55.188	0.001	0.001	0.000	0.000	0.000	0.000
326	A	90	ASP	-1	-0.920	-0.953	56.586	0.011	0.011	0.000	0.000	0.000	0.000
327	A	91	LEU	0	-0.020	-0.011	54.543	0.000	0.000	0.000	0.000	0.000	0.000
328	A	92	ILE	0	-0.035	-0.006	51.243	0.000	0.000	0.000	0.000	0.000	0.000
329	A	93	LEU	0	0.004	0.011	52.396	0.000	0.000	0.000	0.000	0.000	0.000
330	A	94	ASP	-1	-0.833	-0.921	53.966	0.010	0.010	0.000	0.000	0.000	0.000
331	A	95	TYR	0	-0.052	-0.036	44.661	0.001	0.001	0.000	0.000	0.000	0.000
332	A	96	VAL	0	0.002	-0.022	48.682	0.000	0.000	0.000	0.000	0.000	0.000
333	A	97	ASN	0	0.003	-0.004	49.871	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	98	GLN	0	-0.019	-0.007	48.056	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	99	LEU	0	0.025	0.019	44.222	0.000	0.000	0.000	0.000	0.000	0.000
336	A	101	ASN	0	-0.024	-0.033	47.987	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	102	ARG	1	0.838	0.925	42.891	-0.017	-0.017	0.000	0.000	0.000	0.000
338	A	103	LEU	0	0.029	0.027	42.164	0.000	0.000	0.000	0.000	0.000	0.000
339	A	104	PRO	0	0.024	0.016	37.489	0.001	0.001	0.000	0.000	0.000	0.000
340	A	248	SER	0	-0.031	-0.011	39.378	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	249	PRO	0	0.004	0.017	36.945	0.001	0.001	0.000	0.000	0.000	0.000
342	A	250	MET	0	0.013	-0.015	37.379	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	251	GLY	0	-0.013	0.015	36.937	0.001	0.001	0.000	0.000	0.000	0.000
344	A	252	GLU	-1	-0.772	-0.867	34.804	0.007	0.007	0.000	0.000	0.000	0.000
345	A	253	SER	0	0.047	0.018	35.624	0.001	0.001	0.000	0.000	0.000	0.000
346	A	254	ALA	0	-0.024	-0.024	36.529	0.003	0.003	0.000	0.000	0.000	0.000
347	A	255	VAL	0	0.039	0.020	35.760	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	256	ASP	-1	-0.840	-0.934	38.362	0.033	0.033	0.000	0.000	0.000	0.000
349	A	257	CYS	0	-0.048	-0.039	33.513	0.005	0.005	0.000	0.000	0.000	0.000
350	A	258	GLY	0	0.021	0.024	37.734	0.004	0.004	0.000	0.000	0.000	0.000
351	A	259	SER	0	-0.037	-0.024	40.445	0.001	0.001	0.000	0.000	0.000	0.000
352	A	260	LEU	0	0.010	-0.012	33.781	0.000	0.000	0.000	0.000	0.000	0.000
353	A	261	GLY	0	-0.018	-0.001	37.524	0.002	0.002	0.000	0.000	0.000	0.000
354	A	262	SER	0	-0.032	-0.016	39.604	0.001	0.001	0.000	0.000	0.000	0.000
355	A	263	MET	0	-0.078	0.006	36.768	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	264	PRO	0	0.006	0.019	37.605	0.003	0.003	0.000	0.000	0.000	0.000
357	A	265	ASP	-1	-0.780	-0.880	32.606	0.070	0.070	0.000	0.000	0.000	0.000
358	A	266	ILE	0	-0.012	0.007	31.324	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	267	GLU	-1	-0.853	-0.943	30.195	0.063	0.063	0.000	0.000	0.000	0.000
360	A	268	PHE	0	0.045	0.030	27.642	-0.006	-0.006	0.000	0.000	0.000	0.000
361	A	269	THR	0	-0.035	-0.014	28.898	0.008	0.008	0.000	0.000	0.000	0.000
362	A	270	ILE	0	0.019	0.000	23.678	-0.007	-0.007	0.000	0.000	0.000	0.000
363	A	271	GLY	0	0.026	0.003	25.557	0.008	0.008	0.000	0.000	0.000	0.000
364	A	272	GLY	0	-0.022	0.008	26.504	0.003	0.003	0.000	0.000	0.000	0.000
365	A	273	LYS	1	0.837	0.911	23.399	-0.122	-0.122	0.000	0.000	0.000	0.000
366	A	274	LYS	1	0.883	0.952	28.398	-0.054	-0.054	0.000	0.000	0.000	0.000
367	A	275	PHE	0	-0.052	-0.038	22.049	0.009	0.009	0.000	0.000	0.000	0.000
368	A	276	ALA	0	0.028	0.009	26.904	-0.006	-0.006	0.000	0.000	0.000	0.000
369	A	277	LEU	0	-0.004	0.019	24.861	0.009	0.009	0.000	0.000	0.000	0.000
370	A	278	LYS	1	0.880	0.929	28.584	-0.083	-0.083	0.000	0.000	0.000	0.000
371	A	279	PRO	0	0.058	0.007	30.296	0.000	0.000	0.000	0.000	0.000	0.000
372	A	280	GLU	-1	-0.917	-0.966	30.421	0.070	0.070	0.000	0.000	0.000	0.000
373	A	281	GLU	-1	-0.876	-0.925	25.477	0.117	0.117	0.000	0.000	0.000	0.000
374	A	282	TYR	0	-0.035	-0.044	27.013	-0.004	-0.004	0.000	0.000	0.000	0.000
375	A	283	ILE	0	-0.013	0.032	29.480	-0.008	-0.008	0.000	0.000	0.000	0.000
376	A	284	LEU	0	-0.019	-0.003	26.064	0.005	0.005	0.000	0.000	0.000	0.000
377	A	285	LYS	1	0.970	0.972	29.233	-0.054	-0.054	0.000	0.000	0.000	0.000
378	A	286	VAL	0	-0.033	-0.018	28.587	0.002	0.002	0.000	0.000	0.000	0.000
379	A	287	GLY	0	-0.023	-0.030	30.962	-0.005	-0.005	0.000	0.000	0.000	0.000
380	A	288	GLU	-1	-0.911	-0.968	33.068	0.038	0.038	0.000	0.000	0.000	0.000
381	A	289	GLY	0	0.034	0.005	34.841	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	290	ALA	0	-0.016	0.009	36.383	0.000	0.000	0.000	0.000	0.000	0.000
383	A	291	ALA	0	0.005	0.007	39.225	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	292	ALA	0	-0.078	-0.003	34.608	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	293	GLN	0	0.042	0.003	34.668	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	295	ILE	0	0.021	0.004	30.212	-0.004	-0.004	0.000	0.000	0.000	0.000
387	A	296	SER	0	0.065	0.037	32.293	0.006	0.006	0.000	0.000	0.000	0.000
388	A	297	GLY	0	-0.002	0.008	29.023	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	298	PHE	0	-0.012	-0.019	28.872	0.000	0.000	0.000	0.000	0.000	0.000
390	A	299	THR	0	-0.046	-0.043	30.302	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	300	ALA	0	0.026	0.009	32.222	0.002	0.002	0.000	0.000	0.000	0.000
392	A	301	MET	0	-0.020	0.010	29.012	-0.005	-0.005	0.000	0.000	0.000	0.000
393	A	302	ASP	-1	-0.793	-0.862	33.134	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	303	ILE	0	-0.104	-0.042	32.835	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	304	PRO	0	0.071	0.030	30.583	0.000	0.000	0.000	0.000	0.000	0.000
396	A	305	PRO	0	0.163	0.098	33.704	0.001	0.001	0.000	0.000	0.000	0.000
397	A	306	PRO	0	-0.074	-0.034	36.003	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	307	ARG	1	0.725	0.888	27.223	0.042	0.042	0.000	0.000	0.000	0.000
399	A	308	GLY	0	-0.033	-0.024	31.257	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	309	PRO	0	0.086	0.014	32.397	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	310	LEU	0	-0.055	-0.035	27.281	0.002	0.002	0.000	0.000	0.000	0.000
402	A	311	TRP	0	0.070	0.007	27.851	0.002	0.002	0.000	0.000	0.000	0.000
403	A	312	ILE	0	-0.025	-0.004	23.683	-0.005	-0.005	0.000	0.000	0.000	0.000
404	A	313	LEU	0	-0.001	-0.018	22.534	0.006	0.006	0.000	0.000	0.000	0.000
405	A	314	GLY	0	0.105	0.051	20.733	-0.007	-0.007	0.000	0.000	0.000	0.000
406	A	315	ASP	-1	-0.827	-0.925	18.598	0.046	0.046	0.000	0.000	0.000	0.000
407	A	316	VAL	0	-0.046	-0.015	20.479	0.016	0.016	0.000	0.000	0.000	0.000
408	A	317	PHE	0	0.024	0.020	21.061	0.009	0.009	0.000	0.000	0.000	0.000
409	A	318	MET	0	-0.067	-0.045	15.094	0.006	0.006	0.000	0.000	0.000	0.000
410	A	319	GLY	0	0.028	0.046	17.548	0.022	0.022	0.000	0.000	0.000	0.000
411	A	320	PRO	0	-0.030	-0.022	19.204	0.031	0.031	0.000	0.000	0.000	0.000
412	A	321	TYR	0	-0.081	-0.059	19.291	0.027	0.027	0.000	0.000	0.000	0.000
413	A	322	HIS	0	0.034	0.018	10.729	-0.045	-0.045	0.000	0.000	0.000	0.000
414	A	323	THR	0	0.014	0.007	14.391	-0.021	-0.021	0.000	0.000	0.000	0.000
415	A	324	VAL	0	-0.045	-0.033	10.719	0.024	0.024	0.000	0.000	0.000	0.000
416	A	325	PHE	0	0.004	0.013	11.717	0.000	0.000	0.000	0.000	0.000	0.000
417	A	326	ASP	-1	-0.787	-0.896	11.414	-0.070	-0.070	0.000	0.000	0.000	0.000
418	A	327	TYR	0	0.005	0.018	12.325	0.021	0.021	0.000	0.000	0.000	0.000
419	A	328	GLY	0	0.069	0.034	13.356	0.006	0.006	0.000	0.000	0.000	0.000
420	A	329	LYS	1	0.800	0.876	15.106	0.076	0.076	0.000	0.000	0.000	0.000
421	A	330	LEU	0	-0.029	-0.008	16.764	0.015	0.015	0.000	0.000	0.000	0.000
422	A	331	ARG	1	0.862	0.941	15.541	-0.042	-0.042	0.000	0.000	0.000	0.000
423	A	332	ILE	0	0.042	0.031	16.134	-0.015	-0.015	0.000	0.000	0.000	0.000
424	A	333	GLY	0	0.049	0.006	16.405	0.006	0.006	0.000	0.000	0.000	0.000
425	A	334	PHE	0	-0.027	-0.003	16.396	0.013	0.013	0.000	0.000	0.000	0.000
426	A	335	ALA	0	0.027	0.009	16.780	0.002	0.002	0.000	0.000	0.000	0.000
427	A	336	LYS	1	0.885	0.956	18.690	-0.140	-0.140	0.000	0.000	0.000	0.000
428	A	337	ALA	0	0.010	0.004	17.350	0.039	0.039	0.000	0.000	0.000	0.000
429	A	338	ALA	0	-0.030	-0.012	17.020	-0.018	-0.018	0.000	0.000	0.000	0.000

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