FMO DATABASE

FMODB ID: 9MG32

Calculation Name: 3VL1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VL1

Chain ID: A

ChEMBL ID:

UniProt ID: P53196

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	416
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7317351.214603
FMO2-HF: Nuclear repulsion	7155091.433583
FMO2-HF: Total energy	-162259.78102
FMO2-MP2: Total energy	-162734.81875

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:1:MET)

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

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.
-6.975	-3.259	7.909	-1.992	-9.631	-0.038

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.064 / q_NPA : -0.024

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	3	LYS	1	0.870	0.956	3.188	1.735	3.840	0.041	-0.798	-1.348	0.002
4	A	4	THR	0	0.004	-0.005	6.251	-0.062	-0.062	0.000	0.000	0.000	0.000
5	A	5	ILE	0	0.010	0.016	9.733	0.045	0.045	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.024	-0.014	11.995	0.004	0.004	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.020	0.018	15.430	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.008	0.002	18.082	0.009	0.009	0.000	0.000	0.000	0.000
9	A	9	HIS	1	0.785	0.876	21.663	-0.026	-0.026	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.044	-0.008	24.908	0.003	0.003	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.036	0.016	27.918	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	12	TYR	0	0.022	0.006	31.389	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.900	-0.946	32.427	0.020	0.020	0.000	0.000	0.000	0.000
14	A	14	PHE	0	0.042	0.010	31.088	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.822	0.910	33.707	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.053	0.017	36.923	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.057	0.041	37.581	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.106	-0.068	35.725	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.913	-0.934	39.601	0.017	0.017	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.908	-0.942	42.772	0.016	0.016	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.114	-0.029	44.398	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.825	-0.908	46.212	0.017	0.017	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-1.049	-1.032	47.286	0.021	0.021	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.114	-0.048	45.601	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.954	-0.990	42.514	0.030	0.030	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.885	-0.918	41.281	0.024	0.024	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.914	-0.991	36.298	0.039	0.039	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.033	-0.015	30.685	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	TYR	0	0.026	0.015	29.229	0.003	0.003	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.026	-0.025	25.217	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	ASN	0	0.016	0.012	25.880	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.017	0.001	20.131	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.779	-0.855	19.104	0.035	0.035	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.737	0.857	17.915	-0.130	-0.130	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.028	-0.016	16.990	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.014	0.017	18.499	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.088	-0.050	20.862	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.821	-0.886	21.570	0.117	0.117	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.049	0.030	22.276	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.806	0.883	20.833	-0.110	-0.110	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.871	-0.916	25.413	0.041	0.041	0.000	0.000	0.000	0.000
42	A	42	HIS	0	-0.066	-0.033	24.943	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.846	0.925	29.339	-0.047	-0.047	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.050	-0.024	29.410	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.088	0.032	33.497	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.009	0.019	37.194	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.059	0.052	38.939	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.006	-0.008	40.275	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.063	0.041	41.866	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.090	-0.044	43.372	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.788	0.848	38.651	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.142	-0.066	38.520	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.038	-0.036	33.683	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.889	-0.945	35.478	0.050	0.050	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.001	0.013	30.160	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.072	0.048	30.774	0.005	0.005	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.888	0.914	30.209	-0.070	-0.070	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.040	-0.022	28.313	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.014	0.027	26.590	0.013	0.013	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.043	-0.029	27.598	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.068	0.030	27.993	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.833	-0.896	28.857	0.043	0.043	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.840	0.916	30.214	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.020	-0.017	27.518	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.030	0.011	31.013	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.031	-0.003	32.357	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	HIS	0	0.021	0.001	31.581	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.026	0.026	25.291	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	TYR	0	0.040	0.022	28.005	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.892	0.941	24.385	-0.047	-0.047	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.024	0.007	24.649	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.834	0.929	19.545	-0.114	-0.114	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.035	0.012	22.910	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.793	-0.880	22.080	0.106	0.106	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.070	-0.038	19.960	0.015	0.015	0.000	0.000	0.000	0.000
76	A	76	HIS	0	-0.055	-0.024	15.980	0.025	0.025	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.816	-0.900	18.304	0.089	0.089	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.009	0.000	18.813	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.009	0.009	20.920	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.015	0.006	22.825	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.005	-0.015	25.483	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	THR	0	0.023	0.010	27.065	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.011	0.010	30.346	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.049	-0.019	32.195	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.855	0.916	34.324	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.739	-0.837	34.872	0.004	0.004	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.005	0.000	35.653	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.031	-0.041	36.545	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.842	0.925	38.455	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	90	MET	0	-0.027	-0.027	41.243	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.063	-0.008	38.586	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.871	0.908	42.612	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.930	0.951	38.462	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.011	-0.004	39.167	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.801	-0.886	34.801	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.040	-0.024	33.144	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	THR	0	0.014	-0.020	30.762	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.052	-0.017	29.988	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.016	-0.001	29.474	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.810	-0.887	30.246	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.033	0.008	31.718	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.021	-0.004	33.670	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.845	0.898	35.480	0.009	0.009	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.048	-0.021	37.750	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.031	-0.002	40.172	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.010	-0.005	42.524	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.880	0.953	34.138	0.006	0.006	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.871	0.931	38.693	0.009	0.009	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.032	0.017	33.980	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.057	-0.015	35.089	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.051	0.024	34.324	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.012	0.002	34.711	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	THR	0	0.003	0.005	35.084	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	THR	0	0.025	-0.030	34.445	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.913	-0.932	36.686	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.016	0.016	38.951	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.820	-0.919	40.178	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.026	-0.032	38.441	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.845	0.946	39.458	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.015	-0.018	39.630	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.015	0.006	38.183	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.813	-0.916	40.956	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.036	0.013	39.974	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.081	-0.035	40.260	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	PHE	0	0.030	0.018	34.936	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	ASN	0	0.003	0.008	40.726	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.010	-0.011	43.427	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	GLN	0	-0.019	-0.009	44.690	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.882	0.936	45.272	0.008	0.008	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.818	-0.893	43.826	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.065	-0.039	42.796	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.875	-0.938	43.922	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.039	-0.021	44.248	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.038	-0.009	41.315	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	HIS	0	-0.078	-0.060	38.836	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.017	-0.008	41.696	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.010	-0.012	38.488	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.804	-0.881	32.172	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.066	-0.017	34.048	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	THR	0	0.009	-0.007	30.001	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.848	0.921	25.217	0.021	0.021	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.034	0.020	30.900	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.818	0.904	27.584	0.016	0.016	0.000	0.000	0.000	0.000
144	A	144	PHE	0	0.016	0.004	32.637	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.024	-0.011	33.812	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.011	-0.006	33.440	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.051	-0.037	35.732	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.041	0.019	38.269	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.943	-0.954	39.376	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.024	-0.015	40.358	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.001	0.013	37.123	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.026	-0.019	33.951	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.025	0.014	35.001	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.014	-0.021	31.971	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.032	0.023	34.468	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.002	-0.024	32.954	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.820	-0.898	35.407	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	158	MET	0	-0.074	-0.027	35.940	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.044	-0.014	37.021	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.013	-0.002	33.001	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.859	0.945	37.430	0.016	0.016	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.006	-0.002	38.768	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	TRP	0	0.006	0.000	39.834	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.037	-0.023	42.206	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.045	0.007	41.593	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.924	0.973	44.523	0.010	0.010	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.872	-0.943	48.136	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.006	0.020	46.221	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.038	-0.017	47.263	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	ASN	0	0.015	-0.009	43.392	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	PRO	0	-0.032	-0.004	44.811	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.832	0.906	42.541	0.018	0.018	0.000	0.000	0.000	0.000
173	A	173	THR	0	0.037	0.028	42.006	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.042	-0.006	36.874	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.053	0.019	39.125	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.009	-0.013	38.904	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	HIS	0	-0.059	-0.015	31.456	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.838	0.923	32.750	0.037	0.037	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.039	0.005	32.638	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	THR	0	0.066	0.031	30.840	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.028	0.009	31.318	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	THR	0	-0.013	-0.004	26.495	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.757	-0.886	24.161	-0.024	-0.024	0.000	0.000	0.000	0.000
184	A	184	ILE	0	-0.048	-0.029	27.613	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.009	0.022	26.354	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.009	0.003	28.399	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.021	0.008	29.697	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.815	-0.896	30.930	-0.036	-0.036	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.923	0.944	32.867	0.024	0.024	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.067	0.025	34.995	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.869	0.943	35.956	0.026	0.026	0.000	0.000	0.000	0.000
192	A	192	ASN	0	-0.003	-0.006	34.288	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	VAL	0	0.024	0.009	32.649	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.002	0.000	27.381	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	SER	0	0.022	0.016	30.039	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.041	0.028	26.202	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	SER	0	0.043	0.019	28.233	0.003	0.003	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.075	0.036	26.797	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.803	-0.880	29.019	-0.037	-0.037	0.000	0.000	0.000	0.000
200	A	200	GLY	0	-0.007	0.011	27.483	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.144	-0.100	27.818	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	202	ILE	0	0.065	0.025	24.339	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.844	0.937	28.941	0.031	0.031	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.024	0.018	31.425	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	TRP	0	0.023	-0.012	33.067	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.768	-0.852	36.277	-0.026	-0.026	0.000	0.000	0.000	0.000
207	A	207	CYS	0	0.000	-0.003	37.986	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	GLY	0	-0.025	-0.001	40.677	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.057	-0.051	43.510	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.021	-0.001	41.503	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	THR	0	-0.044	-0.039	41.454	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.039	-0.017	35.596	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.038	-0.023	35.850	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	HIS	0	-0.020	-0.011	30.371	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	THR	0	-0.015	-0.006	31.858	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	PHE	0	-0.020	0.004	26.991	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	ASN	0	0.031	0.000	26.888	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.882	0.947	21.184	0.088	0.088	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.951	0.964	25.315	0.071	0.071	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.905	-0.945	25.349	-0.086	-0.086	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.078	-0.044	23.817	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	222	PRO	0	0.013	0.012	26.740	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	HIS	0	0.010	-0.011	29.285	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.756	-0.832	22.468	-0.068	-0.068	0.000	0.000	0.000	0.000
225	A	225	GLY	0	0.035	0.031	25.408	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.031	-0.017	22.881	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	ASN	0	0.014	0.002	20.728	0.005	0.005	0.000	0.000	0.000	0.000
228	A	228	SER	0	-0.009	0.012	20.155	0.005	0.005	0.000	0.000	0.000	0.000
229	A	229	ILE	0	-0.051	-0.035	21.564	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.034	0.032	19.930	0.005	0.005	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.042	-0.019	22.034	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	232	PHE	0	0.008	0.001	18.674	0.004	0.004	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.008	-0.006	22.780	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	GLY	0	-0.011	0.000	21.130	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	THR	0	0.048	0.025	18.573	0.005	0.005	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.824	-0.917	20.569	-0.100	-0.100	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.946	0.971	19.982	0.143	0.143	0.000	0.000	0.000	0.000
238	A	238	GLN	0	-0.097	-0.037	24.691	0.011	0.011	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.037	0.015	27.353	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	HIS	0	-0.025	-0.030	25.314	0.008	0.008	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.899	-0.952	30.187	-0.050	-0.050	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.052	-0.027	33.414	0.003	0.003	0.000	0.000	0.000	0.000
243	A	243	SER	0	0.011	0.022	32.945	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	THR	0	-0.027	-0.018	34.907	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	SER	0	-0.040	0.003	34.572	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.941	0.952	36.716	0.040	0.040	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.968	0.978	37.544	0.032	0.032	0.000	0.000	0.000	0.000
248	A	248	ASN	0	0.004	0.008	34.211	0.001	0.001	0.000	0.000	0.000	0.000
249	A	249	ASN	0	0.008	-0.014	38.385	0.002	0.002	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.013	-0.008	39.650	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.719	-0.800	34.156	-0.045	-0.045	0.000	0.000	0.000	0.000
252	A	252	PHE	0	-0.077	-0.065	36.270	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	GLY	0	0.039	0.026	33.959	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	THR	0	0.017	-0.017	30.996	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	TYR	0	-0.037	-0.019	29.691	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.049	0.033	27.103	0.002	0.002	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.780	0.873	25.624	0.042	0.042	0.000	0.000	0.000	0.000
258	A	258	TYR	0	0.019	0.011	21.640	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	259	VAL	0	-0.017	-0.007	23.072	0.006	0.006	0.000	0.000	0.000	0.000
260	A	260	ILE	0	-0.011	0.002	15.346	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	261	ALA	0	0.010	-0.001	19.679	0.009	0.009	0.000	0.000	0.000	0.000
262	A	262	GLY	0	0.072	0.037	18.033	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	263	HIS	0	-0.042	-0.029	18.776	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	VAL	0	0.043	0.020	19.497	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	SER	0	-0.062	-0.064	20.261	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	266	GLY	0	0.055	0.035	16.498	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	267	VAL	0	-0.113	-0.056	15.203	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	268	ILE	0	0.018	0.014	12.902	0.013	0.013	0.000	0.000	0.000	0.000
269	A	269	THR	0	-0.062	-0.027	16.344	-0.019	-0.019	0.000	0.000	0.000	0.000
270	A	270	VAL	0	0.039	0.022	16.907	0.011	0.011	0.000	0.000	0.000	0.000
271	A	271	HIS	0	0.005	-0.005	19.749	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	272	ASN	0	0.047	0.034	23.390	0.009	0.009	0.000	0.000	0.000	0.000
273	A	273	VAL	0	0.024	0.008	25.305	0.004	0.004	0.000	0.000	0.000	0.000
274	A	274	PHE	0	-0.003	0.003	28.162	0.004	0.004	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.019	-0.029	27.606	0.003	0.003	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.738	0.846	28.883	0.052	0.052	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.961	-0.960	24.510	-0.097	-0.097	0.000	0.000	0.000	0.000
278	A	278	GLN	0	-0.024	-0.016	19.970	0.008	0.008	0.000	0.000	0.000	0.000
279	A	279	THR	0	-0.022	-0.016	20.529	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	280	ILE	0	0.039	0.026	14.435	-0.014	-0.014	0.000	0.000	0.000	0.000
281	A	281	GLN	0	0.014	-0.010	16.211	0.038	0.038	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.012	0.023	11.093	-0.032	-0.032	0.000	0.000	0.000	0.000
283	A	283	PRO	0	0.009	0.006	10.758	0.038	0.038	0.000	0.000	0.000	0.000
284	A	284	SER	0	0.016	-0.003	12.383	0.018	0.018	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.822	0.907	5.478	0.423	0.423	0.000	0.000	0.000	0.000
286	A	286	PHE	0	0.034	0.011	6.785	-0.032	-0.032	0.000	0.000	0.000	0.000
287	A	287	THR	0	-0.049	-0.010	11.790	0.011	0.011	0.000	0.000	0.000	0.000
288	A	288	CYS	0	-0.064	-0.023	14.641	0.013	0.013	0.000	0.000	0.000	0.000
289	A	289	SER	0	0.030	0.018	16.564	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	290	CYS	0	-0.031	0.006	14.934	0.002	0.002	0.000	0.000	0.000	0.000
291	A	291	ASN	0	-0.017	-0.008	16.925	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	292	SER	0	-0.016	-0.006	17.549	0.002	0.002	0.000	0.000	0.000	0.000
293	A	293	LEU	0	0.009	-0.002	15.667	0.005	0.005	0.000	0.000	0.000	0.000
294	A	294	THR	0	0.013	0.016	15.884	-0.007	-0.007	0.000	0.000	0.000	0.000
295	A	295	VAL	0	-0.044	-0.020	15.714	0.007	0.007	0.000	0.000	0.000	0.000
296	A	296	ASP	-1	-0.765	-0.870	14.709	0.007	0.007	0.000	0.000	0.000	0.000
297	A	297	GLY	0	-0.029	-0.024	16.773	-0.011	-0.011	0.000	0.000	0.000	0.000
298	A	298	ASN	0	-0.039	-0.017	18.722	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	299	ASN	0	-0.017	-0.014	15.019	-0.017	-0.017	0.000	0.000	0.000	0.000
300	A	300	ALA	0	0.033	0.014	15.962	0.003	0.003	0.000	0.000	0.000	0.000
301	A	301	ASN	0	-0.048	-0.023	13.322	-0.018	-0.018	0.000	0.000	0.000	0.000
302	A	302	TYR	0	-0.045	-0.030	8.519	-0.011	-0.011	0.000	0.000	0.000	0.000
303	A	303	ILE	0	-0.027	-0.007	11.640	0.002	0.002	0.000	0.000	0.000	0.000
304	A	304	TYR	0	-0.020	-0.046	10.779	0.066	0.066	0.000	0.000	0.000	0.000
305	A	305	ALA	0	-0.010	-0.014	11.231	-0.039	-0.039	0.000	0.000	0.000	0.000
306	A	306	GLY	0	0.044	0.018	11.833	0.021	0.021	0.000	0.000	0.000	0.000
307	A	307	TYR	0	-0.027	-0.027	10.855	0.011	0.011	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.829	-0.916	15.004	-0.033	-0.033	0.000	0.000	0.000	0.000
309	A	309	ASN	0	0.020	-0.005	11.848	0.014	0.014	0.000	0.000	0.000	0.000
310	A	310	GLY	0	0.103	0.059	14.253	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	311	MET	0	-0.064	-0.006	6.979	-0.014	-0.014	0.000	0.000	0.000	0.000
312	A	312	LEU	0	0.037	0.016	9.453	0.053	0.053	0.000	0.000	0.000	0.000
313	A	313	ALA	0	-0.031	-0.021	7.030	-0.018	-0.018	0.000	0.000	0.000	0.000
314	A	314	GLN	0	0.010	0.000	6.356	-0.064	-0.064	0.000	0.000	0.000	0.000
315	A	315	TRP	0	0.006	-0.017	6.252	0.136	0.281	-0.001	-0.003	-0.141	0.000
316	A	316	ASP	-1	-0.691	-0.813	7.689	-0.294	-0.294	0.000	0.000	0.000	0.000
317	A	317	LEU	0	-0.023	-0.022	9.414	-0.076	-0.076	0.000	0.000	0.000	0.000
318	A	318	ARG	1	0.702	0.830	11.563	0.251	0.251	0.000	0.000	0.000	0.000
319	A	319	SER	0	-0.068	-0.031	7.906	-0.019	-0.019	0.000	0.000	0.000	0.000
320	A	320	PRO	0	0.005	0.007	8.235	-0.095	-0.095	0.000	0.000	0.000	0.000
321	A	321	GLU	-1	-0.886	-0.956	8.539	-0.532	-0.532	0.000	0.000	0.000	0.000
322	A	322	CYS	0	-0.064	-0.044	4.261	0.087	0.174	-0.001	-0.006	-0.080	0.000
323	A	323	PRO	0	0.005	0.032	3.986	-0.989	-0.461	0.028	-0.139	-0.418	0.000
324	A	324	VAL	0	0.007	-0.001	2.470	-6.371	-4.179	2.135	-1.814	-2.513	-0.026
325	A	325	GLY	0	-0.002	-0.009	3.049	2.003	1.228	4.910	-1.570	-2.564	-0.006
326	A	326	GLU	-1	-0.844	-0.924	2.737	-1.633	-2.312	0.797	2.396	-2.513	-0.008
327	A	327	PHE	0	0.004	-0.010	4.173	-1.407	-1.294	0.000	-0.058	-0.054	0.000
328	A	328	LEU	0	0.022	0.008	6.927	0.152	0.152	0.000	0.000	0.000	0.000
329	A	329	ILE	0	0.010	-0.001	9.832	0.043	0.043	0.000	0.000	0.000	0.000
330	A	330	ASN	0	-0.016	-0.021	13.200	0.008	0.008	0.000	0.000	0.000	0.000
331	A	331	GLU	-1	-0.932	-0.967	11.953	-0.101	-0.101	0.000	0.000	0.000	0.000
332	A	332	GLY	0	-0.036	-0.027	14.839	0.020	0.020	0.000	0.000	0.000	0.000
333	A	333	THR	0	-0.093	-0.047	17.438	0.009	0.009	0.000	0.000	0.000	0.000
334	A	334	PRO	0	0.051	0.043	17.293	-0.007	-0.007	0.000	0.000	0.000	0.000
335	A	335	ILE	0	-0.046	-0.012	12.969	0.007	0.007	0.000	0.000	0.000	0.000
336	A	336	ASN	0	-0.054	-0.033	17.320	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	337	ASN	0	-0.033	-0.041	19.374	0.001	0.001	0.000	0.000	0.000	0.000
338	A	338	VAL	0	0.023	0.014	14.588	0.002	0.002	0.000	0.000	0.000	0.000
339	A	339	TYR	0	0.013	0.008	17.847	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	340	PHE	0	0.028	0.031	16.773	0.002	0.002	0.000	0.000	0.000	0.000
341	A	341	ALA	0	-0.014	-0.013	19.379	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	342	ALA	0	-0.014	-0.003	21.561	0.003	0.003	0.000	0.000	0.000	0.000
343	A	343	GLY	0	0.000	0.006	19.778	0.001	0.001	0.000	0.000	0.000	0.000
344	A	344	ALA	0	0.013	0.009	17.605	0.005	0.005	0.000	0.000	0.000	0.000
345	A	345	LEU	0	-0.024	-0.016	12.967	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	346	PHE	0	-0.014	-0.010	16.728	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	347	VAL	0	0.015	-0.002	14.261	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	348	SER	0	-0.014	0.003	17.657	0.001	0.001	0.000	0.000	0.000	0.000
349	A	349	SER	0	-0.001	-0.015	17.185	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	350	GLY	0	0.058	0.027	19.227	0.004	0.004	0.000	0.000	0.000	0.000
351	A	351	PHE	0	-0.045	-0.052	21.619	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	352	ASP	-1	-0.844	-0.922	23.861	0.012	0.012	0.000	0.000	0.000	0.000
353	A	353	THR	0	-0.007	0.025	18.851	0.003	0.003	0.000	0.000	0.000	0.000
354	A	354	SER	0	-0.044	-0.051	20.967	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	355	ILE	0	-0.020	-0.014	15.650	0.003	0.003	0.000	0.000	0.000	0.000
356	A	356	LYS	1	0.819	0.895	18.689	-0.020	-0.020	0.000	0.000	0.000	0.000
357	A	357	LEU	0	-0.005	-0.016	12.012	0.001	0.001	0.000	0.000	0.000	0.000
358	A	358	ASP	-1	-0.762	-0.861	15.664	0.022	0.022	0.000	0.000	0.000	0.000
359	A	359	ILE	0	-0.038	-0.007	13.254	0.007	0.007	0.000	0.000	0.000	0.000
360	A	360	ILE	0	0.003	0.017	13.809	-0.010	-0.010	0.000	0.000	0.000	0.000
361	A	361	SER	0	0.029	-0.003	14.078	0.004	0.004	0.000	0.000	0.000	0.000
362	A	362	ASP	-1	-0.850	-0.913	15.834	-0.069	-0.069	0.000	0.000	0.000	0.000
363	A	363	PRO	0	-0.005	-0.033	17.630	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	364	GLU	-1	-0.991	-0.986	18.390	-0.081	-0.081	0.000	0.000	0.000	0.000
365	A	365	SER	0	-0.109	-0.057	17.758	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	366	GLU	-1	-0.785	-0.893	14.112	-0.179	-0.179	0.000	0.000	0.000	0.000
367	A	367	ARG	1	0.770	0.889	5.070	-0.365	-0.365	0.000	0.000	0.000	0.000
368	A	368	PRO	0	0.014	0.018	11.984	0.016	0.016	0.000	0.000	0.000	0.000
369	A	369	ALA	0	0.003	0.004	9.825	0.052	0.052	0.000	0.000	0.000	0.000
370	A	370	ILE	0	-0.022	-0.003	8.824	-0.015	-0.015	0.000	0.000	0.000	0.000
371	A	371	GLU	-1	-0.906	-0.963	10.124	0.027	0.027	0.000	0.000	0.000	0.000
372	A	372	PHE	0	-0.063	-0.046	8.924	-0.056	-0.056	0.000	0.000	0.000	0.000
373	A	373	GLU	-1	-0.893	-0.954	11.213	0.183	0.183	0.000	0.000	0.000	0.000
374	A	374	THR	0	-0.053	-0.021	13.572	0.012	0.012	0.000	0.000	0.000	0.000
375	A	375	PRO	0	-0.005	0.019	15.011	-0.006	-0.006	0.000	0.000	0.000	0.000
376	A	376	THR	0	-0.021	-0.019	16.926	0.005	0.005	0.000	0.000	0.000	0.000
377	A	377	PHE	0	0.012	0.001	17.650	-0.004	-0.004	0.000	0.000	0.000	0.000
378	A	378	LEU	0	-0.029	-0.010	22.083	0.002	0.002	0.000	0.000	0.000	0.000
379	A	379	VAL	0	-0.002	-0.003	24.815	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	380	SER	0	0.003	0.012	27.509	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	381	ASN	0	-0.045	-0.022	29.519	0.003	0.003	0.000	0.000	0.000	0.000
382	A	382	ASP	-1	-0.898	-0.948	28.304	0.016	0.016	0.000	0.000	0.000	0.000
383	A	383	ASP	-1	-0.899	-0.945	29.046	0.005	0.005	0.000	0.000	0.000	0.000
384	A	384	ALA	0	-0.016	-0.020	26.354	0.000	0.000	0.000	0.000	0.000	0.000
385	A	385	VAL	0	-0.009	0.001	23.961	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	386	SER	0	-0.037	-0.030	24.808	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	387	GLN	0	-0.047	-0.028	25.159	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	388	PHE	0	0.021	0.023	20.601	0.001	0.001	0.000	0.000	0.000	0.000
389	A	389	CYS	0	-0.057	-0.017	25.504	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	390	TYR	0	-0.011	-0.011	25.767	0.001	0.001	0.000	0.000	0.000	0.000
391	A	391	VAL	0	-0.037	-0.022	27.629	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	392	SER	0	0.002	0.002	31.051	0.001	0.001	0.000	0.000	0.000	0.000
393	A	393	ASP	-1	-0.784	-0.886	32.038	0.000	0.000	0.000	0.000	0.000	0.000
394	A	394	ASP	-1	-0.872	-0.920	34.115	-0.007	-0.007	0.000	0.000	0.000	0.000
395	A	395	GLU	-1	-0.981	-0.983	36.640	0.000	0.000	0.000	0.000	0.000	0.000
396	A	396	SER	0	-0.048	-0.050	32.383	0.002	0.002	0.000	0.000	0.000	0.000
397	A	397	ASN	0	-0.003	0.016	25.993	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	398	GLY	0	0.004	0.018	28.440	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	399	GLU	-1	-0.905	-0.971	29.196	0.003	0.003	0.000	0.000	0.000	0.000
400	A	400	VAL	0	-0.024	-0.010	24.346	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	401	LEU	0	-0.036	-0.021	27.538	0.001	0.001	0.000	0.000	0.000	0.000
402	A	402	GLU	-1	-0.760	-0.870	24.963	0.004	0.004	0.000	0.000	0.000	0.000
403	A	403	VAL	0	-0.014	-0.027	28.295	0.000	0.000	0.000	0.000	0.000	0.000
404	A	404	GLY	0	0.065	0.033	28.801	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	405	LYS	1	0.910	0.974	29.541	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	406	ASN	0	-0.004	-0.019	33.039	0.001	0.001	0.000	0.000	0.000	0.000
407	A	407	ASN	0	-0.018	-0.003	35.932	0.000	0.000	0.000	0.000	0.000	0.000
408	A	408	PHE	0	0.041	0.047	28.429	0.001	0.001	0.000	0.000	0.000	0.000
409	A	409	CYS	0	-0.015	-0.022	32.706	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	410	ALA	0	-0.010	0.015	30.541	0.001	0.001	0.000	0.000	0.000	0.000
411	A	411	LEU	0	-0.010	0.006	30.581	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	412	TYR	0	0.003	-0.025	27.626	0.001	0.001	0.000	0.000	0.000	0.000
413	A	413	ASN	0	0.057	0.020	29.320	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	414	LEU	0	-0.006	0.011	24.266	0.002	0.002	0.000	0.000	0.000	0.000
415	A	415	SER	0	0.013	-0.012	26.367	0.001	0.001	0.000	0.000	0.000	0.000
416	A	416	ASN	0	-0.070	-0.025	28.742	-0.001	-0.001	0.000	0.000	0.000	0.000

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