FMO DATABASE

FMODB ID: 7MJ5K

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-7553451.390081
FMO2-HF: Nuclear repulsion	7386507.9152
FMO2-HF: Total energy	-166943.474882
FMO2-MP2: Total energy	-167422.107791

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.
-20.434	-10.627	11.526	-7.669	-13.664	-0.052

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 : 0.009 / q_NPA : 0.000

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	0.006	0.014	2.735	-2.418	-0.317	0.368	-0.882	-1.587	0.004
4	A	9	ALA	0	0.002	0.000	4.966	0.186	0.241	-0.001	-0.004	-0.050	0.000
5	A	10	LEU	0	-0.008	0.002	8.507	-0.134	-0.134	0.000	0.000	0.000	0.000
6	A	11	LYS	1	0.893	0.929	11.405	-0.020	-0.020	0.000	0.000	0.000	0.000
7	A	12	LYS	1	0.821	0.913	15.116	-0.133	-0.133	0.000	0.000	0.000	0.000
8	A	13	ARG	1	0.830	0.912	18.187	0.038	0.038	0.000	0.000	0.000	0.000
9	A	14	PRO	0	0.060	0.020	20.946	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	15	ILE	0	-0.001	0.016	23.431	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	16	ASP	-1	-0.778	-0.878	26.232	0.000	0.000	0.000	0.000	0.000	0.000
12	A	17	ARG	1	0.882	0.916	29.114	-0.023	-0.023	0.000	0.000	0.000	0.000
13	A	18	ASN	0	-0.028	-0.002	30.419	0.000	0.000	0.000	0.000	0.000	0.000
14	A	19	SER	0	0.030	0.009	26.991	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	20	ARG	1	0.818	0.894	29.481	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	21	VAL	0	0.026	0.008	31.810	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	22	ALA	0	-0.018	-0.006	31.192	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	23	THR	0	0.005	-0.021	30.011	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	24	GLY	0	-0.015	0.010	32.243	0.000	0.000	0.000	0.000	0.000	0.000
20	A	25	LEU	0	-0.076	-0.032	35.877	0.000	0.000	0.000	0.000	0.000	0.000
21	A	26	SER	0	-0.031	-0.017	33.260	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	2	GLU	-1	-0.858	-0.922	33.708	-0.045	-0.045	0.000	0.000	0.000	0.000
23	A	3	GLU	-1	-1.013	-1.034	34.001	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	4	GLU	-1	-0.902	-0.946	34.290	-0.034	-0.034	0.000	0.000	0.000	0.000
25	A	5	GLY	0	-0.023	-0.027	32.709	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	6	ASP	-1	-0.822	-0.905	27.210	-0.091	-0.091	0.000	0.000	0.000	0.000
27	A	7	ILE	0	0.035	0.012	24.929	0.005	0.005	0.000	0.000	0.000	0.000
28	A	8	VAL	0	-0.057	-0.031	23.206	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	9	ALA	0	0.016	-0.007	25.421	0.001	0.001	0.000	0.000	0.000	0.000
30	A	10	LEU	0	0.003	0.011	27.798	0.005	0.005	0.000	0.000	0.000	0.000
31	A	11	LYS	1	0.691	0.845	19.822	0.102	0.102	0.000	0.000	0.000	0.000
32	A	12	ASN	0	0.052	0.029	25.604	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	13	TYR	0	-0.006	-0.033	19.767	0.006	0.006	0.000	0.000	0.000	0.000
34	A	14	MET	0	-0.078	-0.015	22.980	0.003	0.003	0.000	0.000	0.000	0.000
35	A	15	ASN	0	0.029	0.019	24.618	0.009	0.009	0.000	0.000	0.000	0.000
36	A	16	ALA	0	0.005	0.024	19.089	0.011	0.011	0.000	0.000	0.000	0.000
37	A	17	GLN	0	-0.018	-0.026	19.539	0.004	0.004	0.000	0.000	0.000	0.000
38	A	18	TYR	0	-0.032	-0.011	14.517	0.008	0.008	0.000	0.000	0.000	0.000
39	A	19	PHE	0	-0.005	0.006	14.256	-0.032	-0.032	0.000	0.000	0.000	0.000
40	A	20	GLY	0	0.053	0.012	10.451	0.044	0.044	0.000	0.000	0.000	0.000
41	A	21	GLU	-1	-0.883	-0.907	9.957	-0.383	-0.383	0.000	0.000	0.000	0.000
42	A	22	ILE	0	0.030	0.023	8.532	-0.092	-0.092	0.000	0.000	0.000	0.000
43	A	23	GLY	0	0.017	-0.003	10.312	0.091	0.091	0.000	0.000	0.000	0.000
44	A	24	VAL	0	-0.042	-0.012	11.662	-0.073	-0.073	0.000	0.000	0.000	0.000
45	A	25	GLY	0	0.014	0.002	14.313	0.053	0.053	0.000	0.000	0.000	0.000
46	A	26	THR	0	-0.030	-0.004	14.872	-0.059	-0.059	0.000	0.000	0.000	0.000
47	A	27	PRO	0	0.025	-0.002	16.773	0.032	0.032	0.000	0.000	0.000	0.000
48	A	28	PRO	0	0.011	0.012	12.617	0.018	0.018	0.000	0.000	0.000	0.000
49	A	29	GLN	0	-0.017	-0.016	14.693	0.035	0.035	0.000	0.000	0.000	0.000
50	A	30	LYS	1	0.805	0.881	11.128	0.390	0.390	0.000	0.000	0.000	0.000
51	A	31	PHE	0	-0.009	-0.009	14.141	0.042	0.042	0.000	0.000	0.000	0.000
52	A	32	THR	0	0.003	0.010	13.675	-0.027	-0.027	0.000	0.000	0.000	0.000
53	A	33	VAL	0	-0.024	-0.021	11.915	0.007	0.007	0.000	0.000	0.000	0.000
54	A	34	ILE	0	0.026	0.027	13.665	0.015	0.015	0.000	0.000	0.000	0.000
55	A	35	PHE	0	0.015	0.000	7.455	-0.032	-0.032	0.000	0.000	0.000	0.000
56	A	36	ASP	-1	-0.678	-0.808	12.258	-0.098	-0.098	0.000	0.000	0.000	0.000
57	A	37	THR	0	0.016	0.007	13.484	-0.031	-0.031	0.000	0.000	0.000	0.000
58	A	38	GLY	0	0.020	0.009	15.790	0.007	0.007	0.000	0.000	0.000	0.000
59	A	39	SER	0	-0.011	-0.025	17.888	0.013	0.013	0.000	0.000	0.000	0.000
60	A	40	SER	0	-0.026	-0.026	17.207	-0.023	-0.023	0.000	0.000	0.000	0.000
61	A	41	ASN	0	-0.002	-0.002	18.133	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	42	LEU	0	0.021	0.025	13.147	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	43	TRP	0	-0.030	-0.019	16.463	0.014	0.014	0.000	0.000	0.000	0.000
64	A	44	VAL	0	0.021	0.019	16.844	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	45	PRO	0	0.049	0.033	19.728	0.006	0.006	0.000	0.000	0.000	0.000
66	A	46	SER	0	-0.013	-0.024	22.746	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	47	ALA	0	0.010	-0.010	25.031	0.012	0.012	0.000	0.000	0.000	0.000
68	A	48	LYS	1	0.907	0.949	27.171	0.129	0.129	0.000	0.000	0.000	0.000
69	A	49	CYS	0	-0.013	0.028	26.511	0.003	0.003	0.000	0.000	0.000	0.000
70	A	50	TYR	0	-0.021	-0.012	29.617	0.001	0.001	0.000	0.000	0.000	0.000
71	A	51	PHE	0	0.057	0.035	33.031	0.005	0.005	0.000	0.000	0.000	0.000
72	A	52	SER	0	0.002	-0.022	30.252	0.005	0.005	0.000	0.000	0.000	0.000
73	A	53	ILE	0	0.036	0.027	30.942	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	54	ALA	0	0.077	0.046	27.397	0.000	0.000	0.000	0.000	0.000	0.000
75	A	56	TYR	0	-0.106	-0.061	27.592	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	57	LEU	0	-0.021	0.005	27.099	0.005	0.005	0.000	0.000	0.000	0.000
77	A	58	HIS	1	0.822	0.928	22.415	0.099	0.099	0.000	0.000	0.000	0.000
78	A	59	SER	0	-0.016	-0.010	19.484	0.006	0.006	0.000	0.000	0.000	0.000
79	A	60	ARG	1	0.798	0.894	21.774	0.109	0.109	0.000	0.000	0.000	0.000
80	A	61	TYR	0	-0.019	-0.014	18.696	0.010	0.010	0.000	0.000	0.000	0.000
81	A	62	LYS	1	0.853	0.899	21.629	0.186	0.186	0.000	0.000	0.000	0.000
82	A	63	ALA	0	0.070	0.042	22.844	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	64	GLY	0	-0.025	-0.016	23.821	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	65	ALA	0	-0.030	-0.010	23.382	0.009	0.009	0.000	0.000	0.000	0.000
85	A	66	SER	0	-0.053	-0.047	18.799	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	67	SER	0	-0.012	-0.021	20.332	0.017	0.017	0.000	0.000	0.000	0.000
87	A	68	THR	0	-0.056	-0.036	17.104	0.001	0.001	0.000	0.000	0.000	0.000
88	A	69	TYR	0	-0.039	-0.013	19.537	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	70	LYS	1	0.857	0.901	19.831	0.313	0.313	0.000	0.000	0.000	0.000
90	A	71	LYS	1	0.907	0.961	23.017	0.156	0.156	0.000	0.000	0.000	0.000
91	A	72	ASN	0	-0.031	-0.022	23.437	0.027	0.027	0.000	0.000	0.000	0.000
92	A	73	GLY	0	0.023	0.006	25.524	0.000	0.000	0.000	0.000	0.000	0.000
93	A	74	LYS	1	0.859	0.943	24.229	0.200	0.200	0.000	0.000	0.000	0.000
94	A	75	PRO	0	0.020	0.005	27.548	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	76	ALA	0	-0.020	-0.020	26.061	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	77	ALA	0	-0.006	-0.011	27.615	0.002	0.002	0.000	0.000	0.000	0.000
97	A	78	ILE	0	0.002	0.014	22.353	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	79	GLN	0	-0.012	0.002	26.609	0.004	0.004	0.000	0.000	0.000	0.000
99	A	80	TYR	0	0.038	0.022	21.294	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	81	GLY	0	0.093	0.065	27.637	0.004	0.004	0.000	0.000	0.000	0.000
101	A	82	THR	0	-0.003	-0.011	28.578	0.001	0.001	0.000	0.000	0.000	0.000
102	A	83	GLY	0	-0.050	-0.046	28.741	0.000	0.000	0.000	0.000	0.000	0.000
103	A	84	SER	0	-0.049	-0.024	28.080	0.000	0.000	0.000	0.000	0.000	0.000
104	A	85	ILE	0	-0.016	-0.007	23.688	0.001	0.001	0.000	0.000	0.000	0.000
105	A	86	ALA	0	0.046	0.007	27.084	0.000	0.000	0.000	0.000	0.000	0.000
106	A	87	GLY	0	0.001	0.009	27.454	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	88	TYR	0	-0.098	-0.062	25.604	0.012	0.012	0.000	0.000	0.000	0.000
108	A	89	PHE	0	-0.011	-0.008	20.578	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	90	SER	0	-0.067	-0.043	21.539	0.019	0.019	0.000	0.000	0.000	0.000
110	A	91	GLU	-1	-0.800	-0.881	18.905	-0.281	-0.281	0.000	0.000	0.000	0.000
111	A	92	ASP	-1	-0.720	-0.785	16.467	-0.312	-0.312	0.000	0.000	0.000	0.000
112	A	93	SER	0	-0.031	-0.011	12.732	-0.026	-0.026	0.000	0.000	0.000	0.000
113	A	94	VAL	0	-0.024	-0.021	9.650	0.052	0.052	0.000	0.000	0.000	0.000
114	A	95	THR	0	-0.024	-0.006	7.735	-0.105	-0.105	0.000	0.000	0.000	0.000
115	A	96	VAL	0	0.005	-0.007	3.989	0.103	0.220	0.000	-0.021	-0.096	0.000
116	A	97	GLY	0	0.036	0.014	3.552	-1.087	-0.525	0.029	-0.193	-0.398	-0.001
117	A	98	ASP	-1	-0.908	-0.958	2.543	-8.144	-4.903	1.268	-1.993	-2.516	-0.024
118	A	99	LEU	0	0.013	0.003	2.194	-0.319	-0.817	4.636	-1.033	-3.104	-0.005
119	A	100	VAL	0	-0.027	-0.012	4.543	0.425	0.449	-0.001	-0.007	-0.016	0.000
120	A	101	VAL	0	0.031	0.016	7.249	0.069	0.069	0.000	0.000	0.000	0.000
121	A	102	LYS	1	0.920	0.954	9.494	0.582	0.582	0.000	0.000	0.000	0.000
122	A	103	ASP	-1	-0.828	-0.894	13.167	-0.378	-0.378	0.000	0.000	0.000	0.000
123	A	104	GLN	0	0.002	0.010	12.830	-0.025	-0.025	0.000	0.000	0.000	0.000
124	A	105	GLU	-1	-0.767	-0.874	15.132	-0.316	-0.316	0.000	0.000	0.000	0.000
125	A	106	PHE	0	-0.043	-0.029	16.853	-0.020	-0.020	0.000	0.000	0.000	0.000
126	A	107	ILE	0	0.018	0.005	18.833	0.017	0.017	0.000	0.000	0.000	0.000
127	A	108	GLU	-1	-0.710	-0.803	21.309	-0.190	-0.190	0.000	0.000	0.000	0.000
128	A	109	ALA	0	0.037	0.018	23.358	0.014	0.014	0.000	0.000	0.000	0.000
129	A	110	THR	0	-0.025	-0.033	25.309	0.002	0.002	0.000	0.000	0.000	0.000
130	A	111	LYS	1	0.894	0.928	28.680	0.086	0.086	0.000	0.000	0.000	0.000
131	A	112	GLU	-1	-0.788	-0.912	24.968	-0.123	-0.123	0.000	0.000	0.000	0.000
132	A	113	PRO	0	-0.051	-0.010	28.524	0.006	0.006	0.000	0.000	0.000	0.000
133	A	114	GLY	0	0.101	0.021	29.882	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	115	ILE	0	0.010	0.023	29.959	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	116	THR	0	0.028	-0.006	25.024	0.001	0.001	0.000	0.000	0.000	0.000
136	A	117	PHE	0	-0.024	-0.011	22.766	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	118	LEU	0	-0.034	-0.025	26.455	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	119	VAL	0	-0.004	-0.004	27.209	0.002	0.002	0.000	0.000	0.000	0.000
139	A	120	ALA	0	-0.021	0.020	22.482	0.005	0.005	0.000	0.000	0.000	0.000
140	A	121	LYS	1	0.811	0.898	21.323	0.014	0.014	0.000	0.000	0.000	0.000
141	A	122	PHE	0	-0.036	-0.036	17.737	0.002	0.002	0.000	0.000	0.000	0.000
142	A	123	ASP	-1	-0.761	-0.866	18.070	-0.148	-0.148	0.000	0.000	0.000	0.000
143	A	124	GLY	0	0.031	0.007	17.682	0.004	0.004	0.000	0.000	0.000	0.000
144	A	125	ILE	0	-0.056	-0.008	16.284	0.007	0.007	0.000	0.000	0.000	0.000
145	A	126	LEU	0	0.011	0.003	9.535	-0.027	-0.027	0.000	0.000	0.000	0.000
146	A	127	GLY	0	-0.006	0.001	13.452	0.012	0.012	0.000	0.000	0.000	0.000
147	A	128	LEU	0	-0.048	-0.033	9.500	-0.073	-0.073	0.000	0.000	0.000	0.000
148	A	129	GLY	0	0.052	0.047	13.295	0.013	0.013	0.000	0.000	0.000	0.000
149	A	130	PHE	0	-0.039	-0.023	16.219	-0.047	-0.047	0.000	0.000	0.000	0.000
150	A	131	LYS	1	0.904	0.929	18.453	0.202	0.202	0.000	0.000	0.000	0.000
151	A	132	GLU	-1	-0.838	-0.900	19.930	-0.163	-0.163	0.000	0.000	0.000	0.000
152	A	133	ILE	0	0.027	0.031	20.987	0.010	0.010	0.000	0.000	0.000	0.000
153	A	134	SER	0	-0.069	-0.030	20.292	0.003	0.003	0.000	0.000	0.000	0.000
154	A	135	VAL	0	0.076	0.028	22.150	0.009	0.009	0.000	0.000	0.000	0.000
155	A	136	GLY	0	-0.006	-0.012	23.512	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	137	LYS	1	0.788	0.889	23.619	0.156	0.156	0.000	0.000	0.000	0.000
157	A	138	ALA	0	-0.006	0.021	19.200	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	139	VAL	0	0.015	0.007	15.652	0.011	0.011	0.000	0.000	0.000	0.000
159	A	140	PRO	0	-0.004	0.013	14.166	-0.029	-0.029	0.000	0.000	0.000	0.000
160	A	141	VAL	0	0.072	0.020	9.447	-0.025	-0.025	0.000	0.000	0.000	0.000
161	A	142	TRP	0	0.005	0.005	6.242	-0.110	-0.110	0.000	0.000	0.000	0.000
162	A	143	TYR	0	0.010	-0.010	10.262	-0.030	-0.030	0.000	0.000	0.000	0.000
163	A	144	LYS	1	0.855	0.908	12.247	0.406	0.406	0.000	0.000	0.000	0.000
164	A	145	MET	0	-0.024	0.007	5.940	-0.136	-0.136	0.000	0.000	0.000	0.000
165	A	146	ILE	0	-0.075	-0.037	8.121	-0.062	-0.062	0.000	0.000	0.000	0.000
166	A	147	GLU	-1	-0.937	-0.947	9.828	-0.260	-0.260	0.000	0.000	0.000	0.000
167	A	148	GLN	0	-0.097	-0.072	10.162	-0.037	-0.037	0.000	0.000	0.000	0.000
168	A	149	GLY	0	0.015	0.012	9.843	-0.016	-0.016	0.000	0.000	0.000	0.000
169	A	150	LEU	0	-0.035	-0.011	5.589	-0.033	-0.033	0.000	0.000	0.000	0.000
170	A	151	VAL	0	-0.028	-0.028	2.768	-1.647	-0.765	0.279	-0.178	-0.983	0.000
171	A	152	SER	0	-0.064	-0.023	4.877	0.348	0.348	0.000	0.000	0.000	0.000
172	A	153	ASP	-1	-0.848	-0.890	6.913	0.236	0.236	0.000	0.000	0.000	0.000
173	A	154	PRO	0	0.009	0.007	7.929	-0.205	-0.205	0.000	0.000	0.000	0.000
174	A	155	VAL	0	-0.039	-0.045	7.770	0.105	0.105	0.000	0.000	0.000	0.000
175	A	156	PHE	0	0.025	0.020	6.622	-0.264	-0.264	0.000	0.000	0.000	0.000
176	A	157	SER	0	-0.044	-0.024	7.106	0.231	0.231	0.000	0.000	0.000	0.000
177	A	158	PHE	0	0.059	0.021	8.302	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	159	TRP	0	-0.016	-0.014	11.050	0.061	0.061	0.000	0.000	0.000	0.000
179	A	160	LEU	0	0.010	0.020	12.739	0.015	0.015	0.000	0.000	0.000	0.000
180	A	161	ASN	0	-0.005	-0.031	15.418	-0.041	-0.041	0.000	0.000	0.000	0.000
181	A	162	ARG	1	0.766	0.893	12.322	-0.263	-0.263	0.000	0.000	0.000	0.000
182	A	163	HIS	1	0.875	0.932	16.499	-0.346	-0.346	0.000	0.000	0.000	0.000
183	A	164	VAL	0	-0.011	-0.018	17.892	0.035	0.035	0.000	0.000	0.000	0.000
184	A	165	ASP	-1	-0.864	-0.923	21.191	0.178	0.178	0.000	0.000	0.000	0.000
185	A	166	GLU	-1	-0.848	-0.899	16.911	0.185	0.185	0.000	0.000	0.000	0.000
186	A	167	GLY	0	-0.004	0.004	21.691	-0.021	-0.021	0.000	0.000	0.000	0.000
187	A	168	GLU	-1	-0.827	-0.921	19.414	0.152	0.152	0.000	0.000	0.000	0.000
188	A	169	GLY	0	0.011	0.002	15.417	-0.033	-0.033	0.000	0.000	0.000	0.000
189	A	170	GLY	0	-0.007	-0.003	13.140	0.010	0.010	0.000	0.000	0.000	0.000
190	A	171	GLU	-1	-0.816	-0.885	7.256	1.954	1.954	0.000	0.000	0.000	0.000
191	A	172	ILE	0	0.009	0.023	6.468	0.062	0.062	0.000	0.000	0.000	0.000
192	A	173	ILE	0	-0.067	-0.024	2.931	-1.175	-0.209	0.238	-0.462	-0.743	0.003
193	A	174	PHE	0	0.042	0.003	2.347	-1.388	0.215	0.665	-0.559	-1.708	0.001
194	A	175	GLY	0	0.056	0.018	2.101	-6.147	-5.542	4.046	-2.333	-2.319	-0.030
195	A	176	GLY	0	0.033	0.013	4.651	0.373	0.522	-0.001	-0.004	-0.144	0.000
196	A	177	MET	0	-0.019	-0.005	5.491	-0.264	-0.264	0.000	0.000	0.000	0.000
197	A	178	ASP	-1	-0.750	-0.849	7.328	2.104	2.104	0.000	0.000	0.000	0.000
198	A	179	PRO	0	0.056	0.025	9.409	-0.221	-0.221	0.000	0.000	0.000	0.000
199	A	180	LYS	1	0.873	0.921	11.177	-1.432	-1.432	0.000	0.000	0.000	0.000
200	A	181	HIS	1	0.784	0.866	9.078	-1.213	-1.213	0.000	0.000	0.000	0.000
201	A	182	TYR	0	0.004	0.007	11.787	-0.104	-0.104	0.000	0.000	0.000	0.000
202	A	183	VAL	0	0.029	0.025	16.181	0.021	0.021	0.000	0.000	0.000	0.000
203	A	184	GLY	0	0.015	0.013	19.594	-0.033	-0.033	0.000	0.000	0.000	0.000
204	A	185	GLU	-1	-0.806	-0.891	18.537	0.238	0.238	0.000	0.000	0.000	0.000
205	A	186	HIS	1	0.790	0.909	14.028	-0.383	-0.383	0.000	0.000	0.000	0.000
206	A	187	THR	0	0.021	0.006	17.936	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	188	TYR	0	-0.039	-0.034	13.652	0.019	0.019	0.000	0.000	0.000	0.000
208	A	189	VAL	0	0.005	0.013	20.166	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	190	PRO	0	0.005	-0.002	20.555	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	191	VAL	0	-0.039	-0.024	18.718	0.001	0.001	0.000	0.000	0.000	0.000
211	A	192	THR	0	-0.059	-0.050	21.824	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	193	GLN	0	0.014	0.017	24.590	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	194	LYS	1	0.901	0.970	19.005	0.164	0.164	0.000	0.000	0.000	0.000
214	A	195	GLY	0	0.012	-0.012	22.323	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	196	TYR	0	0.050	0.009	20.768	-0.018	-0.018	0.000	0.000	0.000	0.000
216	A	197	TRP	0	-0.047	-0.040	13.715	0.021	0.021	0.000	0.000	0.000	0.000
217	A	198	GLN	0	0.004	0.009	19.258	0.013	0.013	0.000	0.000	0.000	0.000
218	A	199	PHE	0	0.006	-0.012	21.316	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	200	ASP	-1	-0.798	-0.872	23.877	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	201	MET	0	-0.092	-0.042	26.711	0.012	0.012	0.000	0.000	0.000	0.000
221	A	202	GLY	0	0.030	0.007	28.467	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	203	ASP	-1	-0.734	-0.851	31.602	0.032	0.032	0.000	0.000	0.000	0.000
223	A	204	VAL	0	-0.026	-0.007	30.806	0.006	0.006	0.000	0.000	0.000	0.000
224	A	205	LEU	0	-0.049	0.004	32.985	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	206	VAL	0	0.049	0.005	34.056	0.003	0.003	0.000	0.000	0.000	0.000
226	A	207	GLY	0	0.030	0.020	36.457	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	208	GLY	0	-0.043	-0.014	36.694	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	209	LYS	1	0.876	0.948	37.852	-0.046	-0.046	0.000	0.000	0.000	0.000
229	A	210	SER	0	0.008	-0.034	38.157	0.000	0.000	0.000	0.000	0.000	0.000
230	A	211	THR	0	-0.005	-0.018	36.310	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	212	GLY	0	0.004	0.019	39.054	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	213	PHE	0	0.004	-0.028	36.063	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	214	CYS	0	-0.033	0.002	31.125	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	215	ALA	0	-0.021	0.002	34.966	0.002	0.002	0.000	0.000	0.000	0.000
235	A	216	GLY	0	-0.032	-0.015	37.205	0.001	0.001	0.000	0.000	0.000	0.000
236	A	217	GLY	0	-0.046	-0.012	33.447	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	219	ALA	0	0.038	0.028	27.609	0.001	0.001	0.000	0.000	0.000	0.000
238	A	220	ALA	0	0.022	0.007	24.693	0.004	0.004	0.000	0.000	0.000	0.000
239	A	221	ILE	0	0.000	0.007	21.037	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	222	ALA	0	-0.023	0.002	17.859	0.011	0.011	0.000	0.000	0.000	0.000
241	A	223	ASP	-1	-0.785	-0.898	18.410	-0.097	-0.097	0.000	0.000	0.000	0.000
242	A	224	SER	0	0.004	-0.031	14.644	0.012	0.012	0.000	0.000	0.000	0.000
243	A	225	GLY	0	-0.028	-0.008	16.370	-0.010	-0.010	0.000	0.000	0.000	0.000
244	A	226	THR	0	-0.021	-0.017	18.536	0.000	0.000	0.000	0.000	0.000	0.000
245	A	227	SER	0	-0.040	-0.039	20.692	0.010	0.010	0.000	0.000	0.000	0.000
246	A	228	LEU	0	-0.020	-0.011	23.035	0.010	0.010	0.000	0.000	0.000	0.000
247	A	229	LEU	0	-0.035	-0.011	24.699	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	230	ALA	0	0.011	0.010	27.258	0.000	0.000	0.000	0.000	0.000	0.000
249	A	231	GLY	0	0.062	0.018	29.158	0.000	0.000	0.000	0.000	0.000	0.000
250	A	232	PRO	0	0.034	0.030	31.901	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	233	THR	0	-0.013	-0.055	35.568	0.005	0.005	0.000	0.000	0.000	0.000
252	A	234	ALA	0	0.023	0.028	38.283	0.003	0.003	0.000	0.000	0.000	0.000
253	A	235	ILE	0	0.020	0.021	34.540	0.002	0.002	0.000	0.000	0.000	0.000
254	A	236	ILE	0	0.016	-0.002	32.832	0.004	0.004	0.000	0.000	0.000	0.000
255	A	237	THR	0	-0.005	-0.015	36.742	0.001	0.001	0.000	0.000	0.000	0.000
256	A	238	GLU	-1	-0.787	-0.882	39.841	0.026	0.026	0.000	0.000	0.000	0.000
257	A	239	ILE	0	-0.032	-0.013	33.704	0.003	0.003	0.000	0.000	0.000	0.000
258	A	240	ASN	0	-0.023	-0.030	37.783	0.005	0.005	0.000	0.000	0.000	0.000
259	A	241	GLU	-1	-0.794	-0.865	39.735	0.024	0.024	0.000	0.000	0.000	0.000
260	A	242	LYS	1	0.814	0.911	39.735	-0.029	-0.029	0.000	0.000	0.000	0.000
261	A	243	ILE	0	-0.028	-0.019	35.713	0.003	0.003	0.000	0.000	0.000	0.000
262	A	244	GLY	0	0.017	0.010	39.125	0.001	0.001	0.000	0.000	0.000	0.000
263	A	245	ALA	0	-0.049	-0.019	37.744	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	246	ALA	0	-0.047	-0.026	39.685	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	247	GLY	0	0.043	0.029	40.750	0.000	0.000	0.000	0.000	0.000	0.000
266	A	1	VAL	0	-0.060	-0.029	41.920	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	2	VAL	0	-0.003	-0.001	44.537	0.000	0.000	0.000	0.000	0.000	0.000
268	A	3	SER	0	0.011	0.019	46.292	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	4	GLN	0	0.074	0.011	48.247	0.001	0.001	0.000	0.000	0.000	0.000
270	A	5	GLU	-1	-0.852	-0.918	48.729	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	6	CYS	0	-0.017	-0.008	45.847	0.000	0.000	0.000	0.000	0.000	0.000
272	A	7	LYS	1	0.824	0.895	50.186	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	8	THR	0	-0.034	-0.008	53.301	0.000	0.000	0.000	0.000	0.000	0.000
274	A	9	ILE	0	0.000	-0.009	50.126	0.000	0.000	0.000	0.000	0.000	0.000
275	A	10	VAL	0	-0.002	-0.007	52.144	0.001	0.001	0.000	0.000	0.000	0.000
276	A	11	SER	0	-0.054	-0.041	54.744	0.000	0.000	0.000	0.000	0.000	0.000
277	A	12	GLN	0	-0.019	0.006	57.989	0.000	0.000	0.000	0.000	0.000	0.000
278	A	13	TYR	0	0.010	-0.021	55.720	0.000	0.000	0.000	0.000	0.000	0.000
279	A	14	GLY	0	0.030	0.037	54.943	0.000	0.000	0.000	0.000	0.000	0.000
280	A	15	GLN	0	-0.026	-0.034	55.884	0.001	0.001	0.000	0.000	0.000	0.000
281	A	16	GLN	0	-0.016	-0.012	58.330	0.000	0.000	0.000	0.000	0.000	0.000
282	A	17	ILE	0	-0.010	-0.008	51.952	0.000	0.000	0.000	0.000	0.000	0.000
283	A	18	LEU	0	0.020	-0.002	54.266	0.001	0.001	0.000	0.000	0.000	0.000
284	A	19	ASP	-1	-0.825	-0.909	55.444	0.009	0.009	0.000	0.000	0.000	0.000
285	A	20	LEU	0	-0.039	-0.011	56.039	0.000	0.000	0.000	0.000	0.000	0.000
286	A	21	LEU	0	-0.024	-0.020	50.084	0.000	0.000	0.000	0.000	0.000	0.000
287	A	22	LEU	0	-0.035	-0.015	54.072	0.001	0.001	0.000	0.000	0.000	0.000
288	A	23	ALA	0	-0.068	-0.020	56.830	0.000	0.000	0.000	0.000	0.000	0.000
289	A	24	GLU	-1	-0.967	-0.978	54.011	0.012	0.012	0.000	0.000	0.000	0.000
290	A	25	THR	0	-0.059	-0.024	54.644	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	26	GLN	0	0.024	-0.004	51.241	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	27	PRO	0	0.078	0.036	47.638	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	28	LYS	1	0.790	0.878	46.026	0.006	0.006	0.000	0.000	0.000	0.000
294	A	29	LYS	1	0.896	0.937	48.762	0.002	0.002	0.000	0.000	0.000	0.000
295	A	30	ILE	0	0.030	0.038	51.887	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	31	CYS	0	0.026	0.011	47.821	0.002	0.002	0.000	0.000	0.000	0.000
297	A	32	SER	0	-0.021	-0.010	52.652	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	33	GLN	0	-0.065	-0.044	54.424	0.000	0.000	0.000	0.000	0.000	0.000
299	A	34	VAL	0	-0.034	-0.009	55.121	0.000	0.000	0.000	0.000	0.000	0.000
300	A	35	GLY	0	-0.003	0.002	57.230	0.000	0.000	0.000	0.000	0.000	0.000
301	A	36	LEU	0	-0.024	-0.007	53.196	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	37	CYS	0	-0.089	-0.004	48.923	0.001	0.001	0.000	0.000	0.000	0.000
303	A	65	ALA	0	0.026	0.010	52.033	0.000	0.000	0.000	0.000	0.000	0.000
304	A	66	ASP	-1	-0.884	-0.958	47.134	-0.016	-0.016	0.000	0.000	0.000	0.000
305	A	67	PRO	0	-0.008	0.009	46.878	0.001	0.001	0.000	0.000	0.000	0.000
306	A	68	MET	0	0.053	0.044	47.958	0.002	0.002	0.000	0.000	0.000	0.000
307	A	70	SER	0	-0.004	-0.026	44.225	0.002	0.002	0.000	0.000	0.000	0.000
308	A	71	ALA	0	0.022	0.009	45.801	0.002	0.002	0.000	0.000	0.000	0.000
309	A	73	GLU	-1	-0.776	-0.887	45.207	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	74	MET	0	-0.035	-0.006	41.518	0.003	0.003	0.000	0.000	0.000	0.000
311	A	75	ALA	0	0.024	0.008	44.923	0.002	0.002	0.000	0.000	0.000	0.000
312	A	76	VAL	0	-0.004	0.001	47.524	0.002	0.002	0.000	0.000	0.000	0.000
313	A	77	VAL	0	0.015	0.015	41.528	0.002	0.002	0.000	0.000	0.000	0.000
314	A	78	TRP	0	-0.018	-0.031	41.970	0.002	0.002	0.000	0.000	0.000	0.000
315	A	79	MET	0	-0.004	0.002	45.449	0.002	0.002	0.000	0.000	0.000	0.000
316	A	80	GLN	0	0.021	0.006	45.142	0.000	0.000	0.000	0.000	0.000	0.000
317	A	81	ASN	0	-0.025	-0.019	41.751	0.003	0.003	0.000	0.000	0.000	0.000
318	A	82	GLN	0	-0.064	-0.022	44.922	0.004	0.004	0.000	0.000	0.000	0.000
319	A	83	LEU	0	0.055	0.022	47.957	0.001	0.001	0.000	0.000	0.000	0.000
320	A	84	ALA	0	-0.004	0.012	44.991	0.001	0.001	0.000	0.000	0.000	0.000
321	A	85	GLN	0	-0.101	-0.061	42.686	0.005	0.005	0.000	0.000	0.000	0.000
322	A	86	ASN	0	-0.082	-0.042	46.766	0.000	0.000	0.000	0.000	0.000	0.000
323	A	87	LYS	1	0.820	0.928	47.531	-0.023	-0.023	0.000	0.000	0.000	0.000
324	A	88	THR	0	0.034	0.009	51.495	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	89	GLN	0	0.045	0.006	55.003	0.001	0.001	0.000	0.000	0.000	0.000
326	A	90	ASP	-1	-0.866	-0.934	56.082	0.014	0.014	0.000	0.000	0.000	0.000
327	A	91	LEU	0	-0.030	-0.013	54.074	0.000	0.000	0.000	0.000	0.000	0.000
328	A	92	ILE	0	-0.047	-0.017	50.854	0.000	0.000	0.000	0.000	0.000	0.000
329	A	93	LEU	0	0.014	0.014	52.000	0.000	0.000	0.000	0.000	0.000	0.000
330	A	94	ASP	-1	-0.845	-0.917	53.622	0.013	0.013	0.000	0.000	0.000	0.000
331	A	95	TYR	0	-0.014	-0.032	44.367	0.001	0.001	0.000	0.000	0.000	0.000
332	A	96	VAL	0	0.017	0.000	48.554	0.000	0.000	0.000	0.000	0.000	0.000
333	A	97	ASN	0	-0.015	-0.014	49.698	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	98	GLN	0	-0.007	-0.009	47.708	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	99	LEU	0	0.007	0.007	43.841	0.000	0.000	0.000	0.000	0.000	0.000
336	A	101	ASN	0	-0.033	-0.020	47.918	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	102	ARG	1	0.807	0.897	43.107	-0.021	-0.021	0.000	0.000	0.000	0.000
338	A	103	LEU	0	0.007	0.023	41.908	0.001	0.001	0.000	0.000	0.000	0.000
339	A	104	PRO	0	0.016	0.003	36.964	0.001	0.001	0.000	0.000	0.000	0.000
340	A	248	SER	0	-0.023	-0.022	38.879	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	249	PRO	0	0.003	0.008	36.587	0.001	0.001	0.000	0.000	0.000	0.000
342	A	250	MET	0	0.001	0.002	37.353	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	251	GLY	0	0.025	0.026	37.004	0.000	0.000	0.000	0.000	0.000	0.000
344	A	252	GLU	-1	-0.758	-0.844	34.866	0.006	0.006	0.000	0.000	0.000	0.000
345	A	253	SER	0	0.063	0.038	34.530	0.000	0.000	0.000	0.000	0.000	0.000
346	A	254	ALA	0	-0.032	-0.028	36.344	0.004	0.004	0.000	0.000	0.000	0.000
347	A	255	VAL	0	0.028	0.010	35.929	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	256	ASP	-1	-0.812	-0.907	38.552	0.040	0.040	0.000	0.000	0.000	0.000
349	A	257	CYS	0	-0.052	-0.029	33.621	0.005	0.005	0.000	0.000	0.000	0.000
350	A	258	GLY	0	0.009	0.015	37.751	0.005	0.005	0.000	0.000	0.000	0.000
351	A	259	SER	0	-0.008	-0.027	40.185	0.002	0.002	0.000	0.000	0.000	0.000
352	A	260	LEU	0	0.002	-0.005	33.625	0.000	0.000	0.000	0.000	0.000	0.000
353	A	261	GLY	0	-0.033	-0.011	37.170	0.003	0.003	0.000	0.000	0.000	0.000
354	A	262	SER	0	-0.045	-0.025	39.081	0.001	0.001	0.000	0.000	0.000	0.000
355	A	263	MET	0	-0.059	0.022	36.746	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	264	PRO	0	0.000	0.013	37.377	0.005	0.005	0.000	0.000	0.000	0.000
357	A	265	ASP	-1	-0.761	-0.882	32.472	0.091	0.091	0.000	0.000	0.000	0.000
358	A	266	ILE	0	-0.026	-0.014	31.026	-0.006	-0.006	0.000	0.000	0.000	0.000
359	A	267	GLU	-1	-0.860	-0.931	29.784	0.081	0.081	0.000	0.000	0.000	0.000
360	A	268	PHE	0	0.061	0.036	26.853	-0.008	-0.008	0.000	0.000	0.000	0.000
361	A	269	THR	0	-0.039	-0.015	28.043	0.012	0.012	0.000	0.000	0.000	0.000
362	A	270	ILE	0	0.000	-0.002	23.043	-0.009	-0.009	0.000	0.000	0.000	0.000
363	A	271	GLY	0	0.021	0.003	25.284	0.010	0.010	0.000	0.000	0.000	0.000
364	A	272	GLY	0	-0.025	-0.006	26.251	0.006	0.006	0.000	0.000	0.000	0.000
365	A	273	LYS	1	0.815	0.896	22.907	-0.170	-0.170	0.000	0.000	0.000	0.000
366	A	274	LYS	1	0.887	0.937	27.995	-0.074	-0.074	0.000	0.000	0.000	0.000
367	A	275	PHE	0	-0.020	-0.022	21.523	0.012	0.012	0.000	0.000	0.000	0.000
368	A	276	ALA	0	0.013	0.012	26.359	-0.009	-0.009	0.000	0.000	0.000	0.000
369	A	277	LEU	0	-0.011	0.015	24.432	0.015	0.015	0.000	0.000	0.000	0.000
370	A	278	LYS	1	0.814	0.896	28.186	-0.105	-0.105	0.000	0.000	0.000	0.000
371	A	279	PRO	0	0.050	0.025	29.961	0.000	0.000	0.000	0.000	0.000	0.000
372	A	280	GLU	-1	-0.842	-0.929	30.140	0.091	0.091	0.000	0.000	0.000	0.000
373	A	281	GLU	-1	-0.859	-0.907	24.857	0.157	0.157	0.000	0.000	0.000	0.000
374	A	282	TYR	0	-0.032	-0.036	26.507	-0.004	-0.004	0.000	0.000	0.000	0.000
375	A	283	ILE	0	-0.044	-0.001	28.977	-0.011	-0.011	0.000	0.000	0.000	0.000
376	A	284	LEU	0	0.004	0.016	25.604	0.006	0.006	0.000	0.000	0.000	0.000
377	A	285	LYS	1	0.952	0.951	29.060	-0.065	-0.065	0.000	0.000	0.000	0.000
378	A	286	VAL	0	-0.021	0.002	28.792	0.002	0.002	0.000	0.000	0.000	0.000
379	A	287	GLY	0	-0.019	-0.029	30.873	-0.007	-0.007	0.000	0.000	0.000	0.000
380	A	288	GLU	-1	-0.865	-0.941	33.306	0.044	0.044	0.000	0.000	0.000	0.000
381	A	289	GLY	0	0.013	0.011	35.263	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	290	ALA	0	-0.018	-0.013	36.381	0.000	0.000	0.000	0.000	0.000	0.000
383	A	291	ALA	0	-0.017	-0.003	38.920	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	292	ALA	0	-0.019	0.019	35.259	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	293	GLN	0	0.011	-0.005	34.544	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	295	ILE	0	0.011	-0.002	29.999	-0.005	-0.005	0.000	0.000	0.000	0.000
387	A	296	SER	0	0.048	0.021	32.106	0.007	0.007	0.000	0.000	0.000	0.000
388	A	297	GLY	0	0.020	0.023	29.022	-0.006	-0.006	0.000	0.000	0.000	0.000
389	A	298	PHE	0	-0.009	-0.015	28.756	0.002	0.002	0.000	0.000	0.000	0.000
390	A	299	THR	0	-0.050	-0.045	29.916	-0.005	-0.005	0.000	0.000	0.000	0.000
391	A	300	ALA	0	0.042	0.030	31.943	0.001	0.001	0.000	0.000	0.000	0.000
392	A	301	MET	0	-0.004	-0.002	28.964	-0.007	-0.007	0.000	0.000	0.000	0.000
393	A	302	ASP	-1	-0.788	-0.848	33.048	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	303	ILE	0	-0.100	-0.054	32.663	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	304	PRO	0	0.038	0.015	30.739	0.001	0.001	0.000	0.000	0.000	0.000
396	A	305	PRO	0	0.128	0.066	33.759	0.000	0.000	0.000	0.000	0.000	0.000
397	A	306	PRO	0	-0.054	-0.021	36.154	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	307	ARG	1	0.791	0.907	27.170	0.052	0.052	0.000	0.000	0.000	0.000
399	A	308	GLY	0	-0.007	-0.013	31.245	-0.003	-0.003	0.000	0.000	0.000	0.000
400	A	309	PRO	0	0.037	0.023	32.263	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	310	LEU	0	-0.071	-0.032	26.850	0.005	0.005	0.000	0.000	0.000	0.000
402	A	311	TRP	0	0.076	0.002	27.591	0.001	0.001	0.000	0.000	0.000	0.000
403	A	312	ILE	0	-0.042	-0.022	23.560	-0.008	-0.008	0.000	0.000	0.000	0.000
404	A	313	LEU	0	0.010	-0.006	22.261	0.007	0.007	0.000	0.000	0.000	0.000
405	A	314	GLY	0	0.083	0.050	20.229	-0.004	-0.004	0.000	0.000	0.000	0.000
406	A	315	ASP	-1	-0.792	-0.913	18.716	0.053	0.053	0.000	0.000	0.000	0.000
407	A	316	VAL	0	-0.043	-0.012	20.433	0.023	0.023	0.000	0.000	0.000	0.000
408	A	317	PHE	0	0.012	0.009	20.485	0.009	0.009	0.000	0.000	0.000	0.000
409	A	318	MET	0	-0.037	-0.026	14.724	0.011	0.011	0.000	0.000	0.000	0.000
410	A	319	GLY	0	0.008	0.024	16.839	0.033	0.033	0.000	0.000	0.000	0.000
411	A	320	PRO	0	-0.003	0.003	18.677	0.044	0.044	0.000	0.000	0.000	0.000
412	A	321	TYR	0	-0.074	-0.052	18.977	0.031	0.031	0.000	0.000	0.000	0.000
413	A	322	HIS	0	0.039	0.023	10.099	-0.064	-0.064	0.000	0.000	0.000	0.000
414	A	323	THR	0	-0.007	-0.004	13.773	-0.030	-0.030	0.000	0.000	0.000	0.000
415	A	324	VAL	0	-0.052	-0.028	10.800	0.051	0.051	0.000	0.000	0.000	0.000
416	A	325	PHE	0	0.031	0.014	11.342	-0.011	-0.011	0.000	0.000	0.000	0.000
417	A	326	ASP	-1	-0.770	-0.878	11.300	-0.064	-0.064	0.000	0.000	0.000	0.000
418	A	327	TYR	0	0.018	0.011	12.395	0.019	0.019	0.000	0.000	0.000	0.000
419	A	328	GLY	0	0.062	0.025	13.447	0.005	0.005	0.000	0.000	0.000	0.000
420	A	329	LYS	1	0.796	0.875	15.135	0.068	0.068	0.000	0.000	0.000	0.000
421	A	330	LEU	0	-0.030	0.003	17.032	0.015	0.015	0.000	0.000	0.000	0.000
422	A	331	ARG	1	0.854	0.935	15.118	-0.078	-0.078	0.000	0.000	0.000	0.000
423	A	332	ILE	0	0.050	0.030	16.036	-0.016	-0.016	0.000	0.000	0.000	0.000
424	A	333	GLY	0	0.036	0.006	15.942	0.002	0.002	0.000	0.000	0.000	0.000
425	A	334	PHE	0	-0.029	0.004	15.843	0.035	0.035	0.000	0.000	0.000	0.000
426	A	335	ALA	0	0.021	0.012	16.722	-0.003	-0.003	0.000	0.000	0.000	0.000
427	A	336	LYS	1	0.867	0.922	18.147	-0.165	-0.165	0.000	0.000	0.000	0.000
428	A	337	ALA	0	0.029	0.014	17.025	0.049	0.049	0.000	0.000	0.000	0.000
429	A	338	ALA	0	-0.078	-0.039	16.416	-0.024	-0.024	0.000	0.000	0.000	0.000

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