FMO DATABASE

FMODB ID: 2LNLR

Calculation Name: 1WW8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WW8

Chain ID: A

ChEMBL ID:

UniProt ID: O59029

Base Structure: X-ray

Registration Date: 2023-09-27

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	433
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7540000.81695
FMO2-HF: Nuclear repulsion	7376277.112662
FMO2-HF: Total energy	-163723.704288
FMO2-MP2: Total energy	-164209.385121

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.
-39.987	-39.728	20.752	-8.594	-12.416	-0.039

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 : 0.016 / q_NPA : 0.015

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	ARG	1	0.994	0.992	3.812	-2.212	-0.777	-0.001	-0.573	-0.861	0.002
4	A	4	GLU	-1	-0.869	-0.956	2.637	-24.633	-19.366	5.473	-4.824	-5.915	-0.065
5	A	5	LYS	1	1.012	1.005	2.399	-13.885	-20.444	15.281	-3.190	-5.532	0.024
6	A	6	ALA	0	-0.003	0.003	5.065	0.604	0.720	-0.001	-0.007	-0.108	0.000
7	A	7	LEU	0	-0.031	-0.026	8.001	0.180	0.180	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.951	-0.971	7.176	-2.275	-2.275	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.020	0.005	9.301	0.259	0.259	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.008	-0.003	11.040	0.282	0.282	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.898	0.942	12.797	0.867	0.867	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.047	-0.025	13.486	0.035	0.035	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.041	-0.016	15.112	-0.035	-0.035	0.000	0.000	0.000	0.000
14	A	14	PHE	0	0.032	0.042	18.101	0.038	0.038	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.051	0.033	21.423	0.021	0.021	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.035	0.003	21.708	0.010	0.010	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.043	-0.036	17.431	-0.120	-0.120	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.056	0.047	17.595	0.039	0.039	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.786	0.865	15.623	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.013	0.003	19.356	0.028	0.028	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.819	-0.884	23.154	-0.151	-0.151	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.008	-0.005	26.143	0.018	0.018	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.001	0.004	29.071	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.014	0.008	31.909	0.010	0.010	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.916	0.947	34.735	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.012	-0.005	36.813	0.005	0.005	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.036	-0.036	38.903	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.045	-0.041	38.076	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.884	-0.927	38.809	-0.075	-0.075	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.062	-0.051	42.441	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.967	0.945	45.973	0.054	0.054	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.898	-0.943	48.270	-0.027	-0.027	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.735	-0.811	44.376	-0.039	-0.039	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.000	-0.004	42.354	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.095	-0.042	45.888	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.022	-0.007	47.422	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.011	0.007	42.891	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	TYR	0	0.010	0.007	44.613	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.053	0.013	46.410	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.009	-0.032	49.980	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.100	0.044	50.770	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.015	0.007	46.011	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.003	-0.013	49.084	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.838	-0.911	52.211	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.020	0.018	48.341	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	CYS	0	-0.049	-0.025	49.255	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.817	0.887	51.030	0.015	0.015	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.852	-0.917	52.581	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.019	-0.005	47.442	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.029	-0.005	51.680	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.824	0.912	54.090	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.835	-0.931	54.010	0.015	0.015	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.044	0.025	50.725	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.010	0.012	49.405	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.879	0.923	49.048	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.001	0.009	44.432	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.055	-0.039	42.461	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.843	-0.902	44.708	0.020	0.020	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.021	-0.009	45.924	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.021	-0.011	41.991	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.009	-0.009	37.072	0.002	0.002	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.868	0.930	37.981	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.024	0.004	38.720	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.039	-0.028	33.835	0.012	0.012	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.006	0.006	33.246	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.010	0.009	31.663	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.016	0.026	31.408	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.007	-0.002	25.743	0.010	0.010	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.016	-0.013	28.708	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.050	0.008	26.689	0.012	0.012	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.707	-0.812	28.693	0.067	0.067	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.015	-0.007	25.127	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.075	-0.072	25.517	0.010	0.010	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.802	0.881	24.392	-0.202	-0.202	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.018	0.039	19.190	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.016	0.005	16.450	0.042	0.042	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.007	0.010	17.867	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.080	-0.045	14.828	0.019	0.019	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.003	0.017	18.832	-0.027	-0.027	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.028	-0.025	22.621	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.002	0.008	19.428	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.020	0.019	23.285	-0.024	-0.024	0.000	0.000	0.000	0.000
83	A	83	PRO	0	-0.011	-0.023	24.440	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.027	-0.003	23.258	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.012	0.004	19.511	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.067	0.031	19.349	0.021	0.021	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.019	0.010	21.544	0.016	0.016	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.002	0.001	16.823	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.032	0.021	17.574	0.013	0.013	0.000	0.000	0.000	0.000
90	A	90	MET	0	0.017	0.020	19.495	0.013	0.013	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.863	-0.938	19.885	-0.121	-0.121	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.057	-0.034	18.917	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.821	0.906	19.685	-0.161	-0.161	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.009	-0.005	22.823	0.006	0.006	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.001	-0.004	18.961	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.026	-0.005	19.783	0.006	0.006	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.027	0.012	23.455	0.004	0.004	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.830	0.916	25.678	-0.024	-0.024	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.774	0.878	22.459	-0.141	-0.141	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.007	-0.021	21.659	0.009	0.009	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.073	0.052	27.180	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.012	0.010	29.418	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.043	-0.020	30.256	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.864	-0.903	29.626	0.013	0.013	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.010	0.020	27.674	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	PHE	0	0.003	-0.013	28.088	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.009	0.007	24.688	0.011	0.011	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.023	-0.016	27.321	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	109	MET	0	-0.020	0.003	24.549	0.014	0.014	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.013	0.003	28.591	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.930	0.959	30.869	0.035	0.035	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.799	-0.912	32.041	0.017	0.017	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.028	-0.004	28.391	0.008	0.008	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.806	-0.874	33.845	0.047	0.047	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.041	0.002	36.911	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	ASN	0	0.014	-0.001	38.303	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.905	0.949	39.524	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.020	-0.011	32.292	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.002	-0.007	37.579	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.831	-0.914	39.824	0.025	0.025	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.056	-0.019	36.532	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.002	-0.005	35.605	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.838	0.900	38.241	-0.032	-0.032	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.047	-0.013	41.245	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.043	-0.021	35.347	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.031	0.024	38.894	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	PRO	0	-0.015	-0.008	40.335	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	THR	0	0.007	0.005	37.187	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.031	-0.010	33.525	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.046	0.034	37.582	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.035	0.005	36.763	0.005	0.005	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.035	-0.009	34.415	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.023	-0.003	28.203	0.012	0.012	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.039	-0.029	30.517	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.738	-0.888	24.407	0.174	0.174	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.815	-0.910	22.390	0.193	0.193	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.046	-0.002	25.969	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.016	-0.021	28.971	0.011	0.011	0.000	0.000	0.000	0.000
139	A	139	SER	0	0.019	0.014	29.828	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.004	-0.013	32.235	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.837	0.888	31.955	-0.080	-0.080	0.000	0.000	0.000	0.000
142	A	142	CYS	0	-0.009	0.011	32.074	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	PHE	0	0.000	0.003	34.122	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	TYR	0	-0.015	-0.015	37.051	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.015	-0.024	34.924	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.019	0.003	35.178	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.786	-0.890	37.626	0.079	0.079	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.842	0.905	41.135	-0.047	-0.047	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.038	-0.021	37.323	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.735	0.844	40.092	-0.088	-0.088	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.932	-0.961	41.645	0.058	0.058	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.847	-0.901	44.446	0.036	0.036	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.052	-0.009	39.563	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.876	-0.933	44.026	0.031	0.031	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.057	-0.018	39.274	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.003	0.027	38.519	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.011	0.011	36.165	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	PHE	0	-0.013	0.004	30.790	0.005	0.005	0.000	0.000	0.000	0.000
159	A	159	HIS	0	-0.005	0.002	28.565	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.733	-0.884	26.343	0.190	0.190	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.785	-0.881	25.462	0.198	0.198	0.000	0.000	0.000	0.000
162	A	162	GLN	0	-0.113	-0.054	27.837	0.008	0.008	0.000	0.000	0.000	0.000
163	A	163	GLN	0	0.107	0.030	31.397	0.006	0.006	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.033	0.033	29.328	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.045	-0.034	27.010	0.012	0.012	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.025	-0.001	28.902	0.005	0.005	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.018	0.015	32.148	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.004	-0.003	27.106	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.010	0.000	29.028	0.006	0.006	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.004	-0.001	31.046	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.006	0.007	32.070	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.041	0.022	31.255	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.007	-0.007	32.181	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.012	-0.009	34.960	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	175	ASN	0	0.013	-0.002	34.107	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.001	0.004	33.824	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.013	-0.020	35.786	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.863	0.947	38.708	-0.149	-0.149	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.061	-0.009	35.949	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.027	-0.017	37.901	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	181	GLY	0	-0.012	0.015	40.628	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.810	0.903	40.611	-0.144	-0.144	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.850	0.897	43.214	-0.091	-0.091	0.000	0.000	0.000	0.000
184	A	184	ILE	0	0.054	0.011	40.117	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.008	0.003	43.212	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.877	-0.931	45.652	0.090	0.090	0.000	0.000	0.000	0.000
187	A	187	ILE	0	-0.004	0.030	39.704	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	THR	0	0.019	0.025	41.993	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.052	-0.032	35.525	0.007	0.007	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.024	0.028	36.083	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.013	-0.016	32.970	0.009	0.009	0.000	0.000	0.000	0.000
192	A	192	PHE	0	-0.020	-0.022	30.654	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.044	0.015	30.973	0.013	0.013	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.007	-0.009	32.138	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.003	0.009	31.126	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.004	-0.016	29.269	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.070	0.038	27.803	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.024	0.021	29.950	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	199	PHE	0	0.027	0.008	32.234	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.024	0.026	32.895	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.006	-0.015	31.892	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.002	0.017	34.466	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.766	0.857	37.611	-0.097	-0.097	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.010	0.004	36.272	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.027	0.001	35.451	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.071	-0.048	39.129	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.958	-0.954	41.924	0.082	0.082	0.000	0.000	0.000	0.000
208	A	208	ALA	0	-0.062	-0.038	40.506	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	209	GLY	0	-0.032	-0.020	42.520	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	VAL	0	-0.042	-0.011	39.916	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.921	0.960	43.349	-0.093	-0.093	0.000	0.000	0.000	0.000
212	A	212	PRO	0	0.012	-0.011	43.760	0.004	0.004	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.828	-0.908	44.456	0.091	0.091	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.061	-0.016	44.481	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.007	-0.005	39.275	0.007	0.007	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.871	0.931	40.088	-0.123	-0.123	0.000	0.000	0.000	0.000
217	A	217	VAL	0	0.019	0.006	36.652	0.008	0.008	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.022	-0.004	34.799	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.805	-0.891	33.059	0.174	0.174	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.074	-0.048	31.115	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	221	VAL	0	0.061	0.024	35.455	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	222	ASN	0	-0.003	-0.001	39.022	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.004	0.001	35.272	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.865	0.929	34.429	-0.128	-0.128	0.000	0.000	0.000	0.000
225	A	225	PRO	0	0.016	0.007	32.834	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.883	0.947	35.491	-0.113	-0.113	0.000	0.000	0.000	0.000
227	A	227	ILE	0	0.004	0.014	38.554	0.005	0.005	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.065	-0.029	38.644	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	229	THR	0	0.038	-0.004	41.991	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	SER	0	-0.031	-0.032	45.786	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.882	-0.908	48.465	0.080	0.080	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.015	0.006	43.328	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.871	-0.944	46.756	0.068	0.068	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.006	-0.020	42.541	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.823	-0.914	42.830	0.082	0.082	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.912	0.980	43.637	-0.066	-0.066	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.054	-0.026	40.541	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	PHE	0	-0.036	-0.035	36.777	0.007	0.007	0.000	0.000	0.000	0.000
239	A	239	PRO	0	0.022	0.013	38.865	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	TYR	0	-0.016	-0.021	38.791	0.006	0.006	0.000	0.000	0.000	0.000
241	A	241	ARG	1	0.869	0.945	35.345	-0.115	-0.115	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.068	0.029	41.155	0.003	0.003	0.000	0.000	0.000	0.000
243	A	243	TRP	0	-0.055	-0.043	41.987	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	LEU	0	0.005	0.001	40.697	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	245	LEU	0	0.044	0.018	38.749	0.002	0.002	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.945	0.980	42.920	-0.070	-0.070	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.851	0.943	46.022	-0.082	-0.082	0.000	0.000	0.000	0.000
248	A	248	THR	0	-0.039	-0.032	41.769	0.002	0.002	0.000	0.000	0.000	0.000
249	A	249	ASN	0	-0.047	-0.029	43.747	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.056	0.021	45.498	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.933	-0.952	47.182	0.096	0.096	0.000	0.000	0.000	0.000
252	A	252	ASN	0	-0.077	-0.051	47.777	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	ILE	0	0.021	0.035	44.019	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.834	-0.916	44.744	0.095	0.095	0.000	0.000	0.000	0.000
255	A	255	GLY	0	-0.038	-0.029	42.407	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	GLY	0	-0.016	-0.013	38.194	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	PRO	0	-0.008	-0.026	33.637	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	GLN	0	-0.041	-0.021	35.920	0.005	0.005	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.801	-0.903	37.800	0.130	0.130	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.007	0.003	37.258	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.027	-0.025	33.588	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.800	0.876	38.109	-0.112	-0.112	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.789	-0.871	41.420	0.109	0.109	0.000	0.000	0.000	0.000
264	A	264	ALA	0	-0.033	0.007	38.680	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.800	-0.892	39.949	0.131	0.131	0.000	0.000	0.000	0.000
266	A	266	VAL	0	-0.017	-0.021	35.028	0.007	0.007	0.000	0.000	0.000	0.000
267	A	267	LEU	0	0.015	0.021	30.844	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	268	ILE	0	0.005	0.004	30.487	0.010	0.010	0.000	0.000	0.000	0.000
269	A	269	SER	0	-0.058	-0.055	27.736	-0.016	-0.016	0.000	0.000	0.000	0.000
270	A	270	PHE	0	0.040	0.023	26.287	0.015	0.015	0.000	0.000	0.000	0.000
271	A	271	THR	0	-0.063	-0.054	26.127	-0.013	-0.013	0.000	0.000	0.000	0.000
272	A	272	ARG	1	0.936	0.969	23.417	-0.234	-0.234	0.000	0.000	0.000	0.000
273	A	273	PRO	0	0.041	0.019	18.443	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	274	GLY	0	-0.032	-0.015	18.538	-0.013	-0.013	0.000	0.000	0.000	0.000
275	A	275	PRO	0	0.075	0.034	18.922	-0.027	-0.027	0.000	0.000	0.000	0.000
276	A	276	GLY	0	-0.018	-0.013	21.986	-0.010	-0.010	0.000	0.000	0.000	0.000
277	A	277	VAL	0	-0.036	0.002	23.869	-0.029	-0.029	0.000	0.000	0.000	0.000
278	A	278	ILE	0	0.001	0.001	26.422	-0.022	-0.022	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.831	0.911	28.013	-0.225	-0.225	0.000	0.000	0.000	0.000
280	A	280	PRO	0	0.086	0.038	29.378	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	281	GLN	0	0.062	0.024	32.037	0.001	0.001	0.000	0.000	0.000	0.000
282	A	282	TRP	0	-0.041	-0.040	31.401	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	283	ILE	0	-0.015	-0.005	31.424	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.817	-0.891	34.854	0.153	0.153	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.748	0.873	37.832	-0.150	-0.150	0.000	0.000	0.000	0.000
286	A	286	MET	0	-0.036	0.020	35.466	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	287	ASN	0	-0.013	-0.008	39.507	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.907	-0.956	40.054	0.134	0.134	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.834	-0.919	38.575	0.149	0.149	0.000	0.000	0.000	0.000
290	A	290	ALA	0	0.010	0.017	36.078	0.001	0.001	0.000	0.000	0.000	0.000
291	A	291	ILE	0	0.002	0.011	33.246	0.010	0.010	0.000	0.000	0.000	0.000
292	A	292	VAL	0	-0.010	-0.025	28.947	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	293	PHE	0	-0.004	-0.006	28.312	0.015	0.015	0.000	0.000	0.000	0.000
294	A	294	PRO	0	-0.030	-0.007	25.154	-0.008	-0.008	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.018	-0.012	23.910	0.029	0.029	0.000	0.000	0.000	0.000
296	A	296	ALA	0	-0.040	0.009	22.117	0.004	0.004	0.000	0.000	0.000	0.000
297	A	297	ASN	0	-0.009	0.002	16.918	0.071	0.071	0.000	0.000	0.000	0.000
298	A	298	PRO	0	0.008	-0.017	14.260	-0.017	-0.017	0.000	0.000	0.000	0.000
299	A	299	VAL	0	-0.049	-0.018	15.444	0.033	0.033	0.000	0.000	0.000	0.000
300	A	300	PRO	0	0.074	0.046	18.036	-0.022	-0.022	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.686	-0.828	21.767	0.303	0.303	0.000	0.000	0.000	0.000
302	A	302	ILE	0	-0.061	-0.027	24.437	-0.009	-0.009	0.000	0.000	0.000	0.000
303	A	303	LEU	0	-0.003	0.005	19.990	0.007	0.007	0.000	0.000	0.000	0.000
304	A	304	PRO	0	0.075	0.026	22.576	-0.028	-0.028	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.814	-0.906	21.982	0.387	0.387	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.869	-0.923	25.272	0.265	0.265	0.000	0.000	0.000	0.000
307	A	307	ALA	0	0.012	0.001	27.786	-0.020	-0.020	0.000	0.000	0.000	0.000
308	A	308	LYS	1	0.899	0.949	26.844	-0.309	-0.309	0.000	0.000	0.000	0.000
309	A	309	LYS	1	0.756	0.880	27.699	-0.278	-0.278	0.000	0.000	0.000	0.000
310	A	310	ALA	0	-0.038	-0.024	32.285	-0.011	-0.011	0.000	0.000	0.000	0.000
311	A	311	GLY	0	0.024	0.012	34.154	-0.009	-0.009	0.000	0.000	0.000	0.000
312	A	312	ALA	0	-0.044	-0.003	32.007	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	313	ARG	1	0.828	0.898	33.571	-0.155	-0.155	0.000	0.000	0.000	0.000
314	A	314	ILE	0	-0.017	-0.006	31.443	0.008	0.008	0.000	0.000	0.000	0.000
315	A	315	VAL	0	-0.020	-0.009	26.441	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.001	0.018	26.477	0.010	0.010	0.000	0.000	0.000	0.000
317	A	317	THR	0	0.018	0.001	21.614	0.016	0.016	0.000	0.000	0.000	0.000
318	A	318	GLY	0	0.074	0.047	21.217	-0.013	-0.013	0.000	0.000	0.000	0.000
319	A	319	ARG	1	0.723	0.823	12.908	-0.739	-0.739	0.000	0.000	0.000	0.000
320	A	320	SER	0	0.025	0.007	15.806	-0.024	-0.024	0.000	0.000	0.000	0.000
321	A	321	ASP	-1	-0.871	-0.893	14.866	0.750	0.750	0.000	0.000	0.000	0.000
322	A	322	TYR	0	-0.043	-0.034	17.592	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	323	PRO	0	0.034	0.019	21.063	0.002	0.002	0.000	0.000	0.000	0.000
324	A	324	ASN	0	-0.037	-0.029	24.448	-0.006	-0.006	0.000	0.000	0.000	0.000
325	A	325	GLN	0	0.005	-0.004	18.680	-0.012	-0.012	0.000	0.000	0.000	0.000
326	A	326	ILE	0	0.012	-0.002	23.560	-0.018	-0.018	0.000	0.000	0.000	0.000
327	A	327	ASN	0	-0.026	-0.031	20.322	-0.007	-0.007	0.000	0.000	0.000	0.000
328	A	328	ASN	0	0.044	-0.009	23.703	-0.008	-0.008	0.000	0.000	0.000	0.000
329	A	329	LEU	0	-0.059	-0.014	21.404	-0.020	-0.020	0.000	0.000	0.000	0.000
330	A	330	LEU	0	-0.022	-0.024	24.762	-0.018	-0.018	0.000	0.000	0.000	0.000
331	A	331	GLY	0	0.053	0.042	27.690	-0.013	-0.013	0.000	0.000	0.000	0.000
332	A	332	PHE	0	0.022	0.001	24.222	-0.009	-0.009	0.000	0.000	0.000	0.000
333	A	333	PRO	0	-0.038	-0.006	27.012	-0.017	-0.017	0.000	0.000	0.000	0.000
334	A	334	GLY	0	0.068	0.027	29.869	-0.013	-0.013	0.000	0.000	0.000	0.000
335	A	335	ILE	0	-0.012	-0.003	32.737	-0.011	-0.011	0.000	0.000	0.000	0.000
336	A	336	PHE	0	-0.020	-0.026	32.359	-0.010	-0.010	0.000	0.000	0.000	0.000
337	A	337	ARG	1	0.774	0.887	33.900	-0.072	-0.072	0.000	0.000	0.000	0.000
338	A	338	GLY	0	0.050	0.022	35.631	-0.007	-0.007	0.000	0.000	0.000	0.000
339	A	339	ALA	0	-0.014	-0.009	38.076	-0.006	-0.006	0.000	0.000	0.000	0.000
340	A	340	LEU	0	-0.051	-0.029	35.280	-0.006	-0.006	0.000	0.000	0.000	0.000
341	A	341	ASP	-1	-0.780	-0.853	39.397	0.052	0.052	0.000	0.000	0.000	0.000
342	A	342	VAL	0	-0.061	-0.014	41.384	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	343	ARG	1	0.836	0.908	43.069	-0.030	-0.030	0.000	0.000	0.000	0.000
344	A	344	ALA	0	0.030	0.018	42.459	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	345	ARG	1	0.847	0.925	43.314	-0.044	-0.044	0.000	0.000	0.000	0.000
346	A	346	THR	0	0.034	0.011	42.132	0.001	0.001	0.000	0.000	0.000	0.000
347	A	347	ILE	0	0.010	0.010	36.441	0.000	0.000	0.000	0.000	0.000	0.000
348	A	348	THR	0	0.013	-0.029	40.407	0.004	0.004	0.000	0.000	0.000	0.000
349	A	349	ASP	-1	-0.723	-0.858	40.210	0.100	0.100	0.000	0.000	0.000	0.000
350	A	350	SER	0	0.037	-0.010	40.752	0.006	0.006	0.000	0.000	0.000	0.000
351	A	351	MET	0	-0.068	0.002	40.435	0.001	0.001	0.000	0.000	0.000	0.000
352	A	352	ILE	0	-0.019	-0.009	35.489	0.005	0.005	0.000	0.000	0.000	0.000
353	A	353	ILE	0	0.002	0.000	37.131	0.008	0.008	0.000	0.000	0.000	0.000
354	A	354	ALA	0	-0.045	-0.017	39.340	0.005	0.005	0.000	0.000	0.000	0.000
355	A	355	ALA	0	0.034	0.008	35.634	0.002	0.002	0.000	0.000	0.000	0.000
356	A	356	ALA	0	0.026	0.021	34.923	0.007	0.007	0.000	0.000	0.000	0.000
357	A	357	LYS	1	0.946	0.961	35.915	-0.097	-0.097	0.000	0.000	0.000	0.000
358	A	358	ALA	0	-0.006	0.021	36.935	0.001	0.001	0.000	0.000	0.000	0.000
359	A	359	ILE	0	0.024	0.019	31.129	0.005	0.005	0.000	0.000	0.000	0.000
360	A	360	ALA	0	-0.006	-0.013	33.700	0.008	0.008	0.000	0.000	0.000	0.000
361	A	361	SER	0	-0.055	-0.033	35.427	0.001	0.001	0.000	0.000	0.000	0.000
362	A	362	ILE	0	-0.034	-0.008	32.128	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	363	VAL	0	-0.054	-0.015	32.244	0.003	0.003	0.000	0.000	0.000	0.000
364	A	364	GLU	-1	-0.928	-0.966	34.961	0.124	0.124	0.000	0.000	0.000	0.000
365	A	365	GLU	-1	-0.969	-0.988	37.475	0.138	0.138	0.000	0.000	0.000	0.000
366	A	366	PRO	0	-0.080	-0.032	35.289	0.008	0.008	0.000	0.000	0.000	0.000
367	A	367	SER	0	0.043	0.006	34.227	-0.004	-0.004	0.000	0.000	0.000	0.000
368	A	368	GLU	-1	-0.793	-0.898	32.598	0.191	0.191	0.000	0.000	0.000	0.000
369	A	369	GLU	-1	-0.962	-0.983	27.998	0.313	0.313	0.000	0.000	0.000	0.000
370	A	370	ASN	0	-0.031	-0.016	29.125	0.022	0.022	0.000	0.000	0.000	0.000
371	A	371	ILE	0	0.031	0.024	30.100	-0.016	-0.016	0.000	0.000	0.000	0.000
372	A	372	ILE	0	-0.026	-0.017	27.144	-0.012	-0.012	0.000	0.000	0.000	0.000
373	A	373	PRO	0	0.024	0.036	28.688	0.014	0.014	0.000	0.000	0.000	0.000
374	A	374	SER	0	0.033	0.008	24.080	0.018	0.018	0.000	0.000	0.000	0.000
375	A	375	PRO	0	0.046	0.007	22.375	-0.019	-0.019	0.000	0.000	0.000	0.000
376	A	376	LEU	0	-0.028	-0.005	20.105	-0.016	-0.016	0.000	0.000	0.000	0.000
377	A	377	ASN	0	0.011	0.015	24.459	-0.023	-0.023	0.000	0.000	0.000	0.000
378	A	378	PRO	0	0.052	0.014	28.153	-0.005	-0.005	0.000	0.000	0.000	0.000
379	A	379	ILE	0	0.005	0.000	30.335	-0.010	-0.010	0.000	0.000	0.000	0.000
380	A	380	VAL	0	0.001	0.005	29.338	-0.008	-0.008	0.000	0.000	0.000	0.000
381	A	381	TYR	0	0.016	-0.017	25.666	-0.007	-0.007	0.000	0.000	0.000	0.000
382	A	382	ALA	0	-0.011	0.004	32.289	-0.009	-0.009	0.000	0.000	0.000	0.000
383	A	383	ARG	1	0.911	0.947	35.515	-0.131	-0.131	0.000	0.000	0.000	0.000
384	A	384	GLU	-1	-0.839	-0.933	32.701	0.136	0.136	0.000	0.000	0.000	0.000
385	A	385	ALA	0	0.017	0.015	35.692	-0.006	-0.006	0.000	0.000	0.000	0.000
386	A	386	ARG	1	0.793	0.885	37.247	-0.085	-0.085	0.000	0.000	0.000	0.000
387	A	387	ALA	0	0.044	0.020	39.347	-0.005	-0.005	0.000	0.000	0.000	0.000
388	A	388	VAL	0	-0.009	-0.004	37.211	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	389	ALA	0	-0.014	-0.004	40.477	-0.005	-0.005	0.000	0.000	0.000	0.000
390	A	390	GLU	-1	-0.850	-0.944	42.664	0.070	0.070	0.000	0.000	0.000	0.000
391	A	391	GLU	-1	-0.813	-0.884	43.389	0.073	0.073	0.000	0.000	0.000	0.000
392	A	392	ALA	0	0.036	0.013	43.664	-0.003	-0.003	0.000	0.000	0.000	0.000
393	A	393	MET	0	-0.096	-0.043	45.593	-0.006	-0.006	0.000	0.000	0.000	0.000
394	A	394	LYS	1	0.764	0.875	47.696	-0.076	-0.076	0.000	0.000	0.000	0.000
395	A	395	GLU	-1	-0.765	-0.840	45.624	0.071	0.071	0.000	0.000	0.000	0.000
396	A	396	GLY	0	-0.026	0.012	49.788	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	397	VAL	0	0.006	-0.008	45.477	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	398	ALA	0	-0.002	0.009	46.576	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	399	ARG	1	0.720	0.839	44.460	-0.040	-0.040	0.000	0.000	0.000	0.000
400	A	400	THR	0	-0.023	-0.005	46.666	-0.004	-0.004	0.000	0.000	0.000	0.000
401	A	401	LYS	1	0.960	0.979	48.366	-0.038	-0.038	0.000	0.000	0.000	0.000
402	A	402	VAL	0	0.016	0.005	44.646	-0.003	-0.003	0.000	0.000	0.000	0.000
403	A	403	LYS	1	0.836	0.903	47.626	-0.049	-0.049	0.000	0.000	0.000	0.000
404	A	404	GLY	0	0.073	0.032	44.697	0.001	0.001	0.000	0.000	0.000	0.000
405	A	405	GLU	-1	-0.828	-0.923	43.295	0.059	0.059	0.000	0.000	0.000	0.000
406	A	406	TRP	0	0.033	0.021	41.843	0.002	0.002	0.000	0.000	0.000	0.000
407	A	407	VAL	0	0.014	0.014	39.369	0.000	0.000	0.000	0.000	0.000	0.000
408	A	408	GLU	-1	-0.869	-0.916	38.702	0.094	0.094	0.000	0.000	0.000	0.000
409	A	409	GLU	-1	-0.878	-0.950	38.084	0.057	0.057	0.000	0.000	0.000	0.000
410	A	410	HIS	0	-0.139	-0.081	38.489	-0.005	-0.005	0.000	0.000	0.000	0.000
411	A	411	THR	0	0.015	-0.009	33.493	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	412	ILE	0	0.008	0.010	33.907	0.005	0.005	0.000	0.000	0.000	0.000
413	A	413	ARG	1	0.935	0.985	34.425	-0.049	-0.049	0.000	0.000	0.000	0.000
414	A	414	LEU	0	-0.072	-0.026	32.774	-0.005	-0.005	0.000	0.000	0.000	0.000
415	A	415	ILE	0	-0.024	-0.014	28.780	-0.003	-0.003	0.000	0.000	0.000	0.000
416	A	416	GLU	-1	-0.896	-0.944	30.034	0.067	0.067	0.000	0.000	0.000	0.000
417	A	417	PHE	0	0.002	-0.013	31.412	-0.008	-0.008	0.000	0.000	0.000	0.000
418	A	418	TYR	0	0.027	0.007	23.224	-0.008	-0.008	0.000	0.000	0.000	0.000
419	A	419	GLU	-1	-0.864	-0.924	26.267	0.111	0.111	0.000	0.000	0.000	0.000
420	A	420	ASN	0	-0.042	-0.014	27.238	-0.007	-0.007	0.000	0.000	0.000	0.000
421	A	421	VAL	0	-0.039	-0.021	29.692	-0.012	-0.012	0.000	0.000	0.000	0.000
422	A	422	ILE	0	0.010	-0.001	25.292	-0.014	-0.014	0.000	0.000	0.000	0.000
423	A	423	ALA	0	-0.024	-0.002	23.051	-0.016	-0.016	0.000	0.000	0.000	0.000
424	A	424	PRO	0	-0.028	-0.028	22.670	-0.018	-0.018	0.000	0.000	0.000	0.000
425	A	425	ILE	0	0.024	0.021	24.204	-0.022	-0.022	0.000	0.000	0.000	0.000
426	A	426	ASN	0	0.019	0.010	19.331	-0.049	-0.049	0.000	0.000	0.000	0.000
427	A	427	LYS	1	0.887	0.935	16.592	0.021	0.021	0.000	0.000	0.000	0.000
428	A	428	LYS	1	1.004	1.011	20.324	0.048	0.048	0.000	0.000	0.000	0.000
429	A	429	ARG	1	0.756	0.853	19.871	0.139	0.139	0.000	0.000	0.000	0.000
430	A	430	ARG	1	0.950	0.958	11.721	0.480	0.480	0.000	0.000	0.000	0.000
431	A	431	GLU	-1	-0.937	-0.954	18.313	-0.250	-0.250	0.000	0.000	0.000	0.000
432	A	432	TYR	0	-0.032	-0.002	20.770	0.003	0.003	0.000	0.000	0.000	0.000
433	A	433	SER	0	-0.093	-0.033	16.808	0.006	0.006	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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