FMO DATABASE

FMODB ID: 52Y6Z

Calculation Name: 3I4E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3I4E

Chain ID: A

ChEMBL ID:

UniProt ID: Q63SY3

Base Structure: X-ray

Registration Date: 2023-06-22

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	412
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6877966.648585
FMO2-HF: Nuclear repulsion	6718985.181317
FMO2-HF: Total energy	-158981.467268
FMO2-MP2: Total energy	-159445.942981

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.
-19.145	-12.929	13.652	-7.696	-12.174	-0.033

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 : 0.040 / q_NPA : 0.033

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	1.019	0.990	3.822	-0.612	2.659	-0.017	-1.694	-1.560	0.010
4	A	4	GLN	0	0.074	0.051	6.212	0.355	0.355	0.000	0.000	0.000	0.000
5	A	5	GLN	0	0.049	0.015	2.446	-3.303	-4.628	10.026	-3.034	-5.667	-0.015
6	A	6	GLN	0	0.008	-0.007	2.292	-2.634	-0.733	1.963	-1.149	-2.716	-0.004
7	A	7	ALA	0	0.004	0.007	4.494	-1.587	-1.623	0.018	0.083	-0.066	0.000
8	A	8	GLN	0	-0.045	-0.025	6.147	-0.530	-0.530	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.911	-0.959	2.498	-10.967	-8.562	1.662	-1.902	-2.165	-0.024
10	A	10	LEU	0	-0.004	0.010	5.592	-0.302	-0.302	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.024	-0.029	8.622	-0.101	-0.101	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.883	0.943	6.876	0.888	0.888	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.048	-0.020	9.402	-0.195	-0.195	0.000	0.000	0.000	0.000
14	A	14	TRP	0	-0.035	-0.037	10.953	0.035	0.035	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.879	-0.916	13.458	0.092	0.092	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.072	-0.043	12.417	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.861	-0.926	14.232	-0.259	-0.259	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.002	-0.007	15.983	0.031	0.031	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.773	0.896	17.642	0.140	0.140	0.000	0.000	0.000	0.000
20	A	20	TRP	0	-0.013	-0.021	14.355	0.036	0.036	0.000	0.000	0.000	0.000
21	A	21	LYS	1	1.020	1.018	19.162	0.074	0.074	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.030	-0.023	21.798	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.075	-0.020	21.033	0.006	0.006	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.906	0.946	21.284	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.800	0.867	16.473	0.037	0.037	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.066	-0.027	20.993	0.012	0.012	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.023	-0.017	16.786	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	THR	0	0.018	-0.007	15.660	0.016	0.016	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.083	0.023	10.886	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.917	-0.974	10.999	0.522	0.522	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.828	-0.877	12.078	0.118	0.118	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.023	0.013	11.584	-0.032	-0.032	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.020	-0.013	7.049	-0.050	-0.050	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.787	0.876	9.797	-0.204	-0.204	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.033	-0.026	12.204	-0.053	-0.053	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.915	0.986	6.111	-0.270	-0.270	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.015	0.026	11.739	-0.036	-0.036	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.066	-0.048	8.620	0.036	0.036	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.002	0.000	7.478	-0.170	-0.170	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.010	-0.006	9.030	0.108	0.108	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.013	-0.009	10.672	-0.034	-0.034	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.797	-0.897	12.434	-0.420	-0.420	0.000	0.000	0.000	0.000
43	A	43	HIS	0	0.027	0.019	14.818	0.036	0.036	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.028	-0.024	18.041	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.023	0.004	19.059	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.065	0.048	19.865	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.800	0.905	11.519	0.453	0.453	0.000	0.000	0.000	0.000
48	A	48	ARG	1	1.002	0.996	16.980	0.246	0.246	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.030	0.025	20.370	0.010	0.010	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.028	0.006	19.840	0.013	0.013	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.912	-0.958	16.335	-0.267	-0.267	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.783	0.858	20.872	0.128	0.128	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.012	-0.002	24.373	0.011	0.011	0.000	0.000	0.000	0.000
54	A	54	TRP	0	0.026	0.012	22.002	0.013	0.013	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.009	-0.005	23.443	0.007	0.007	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.022	-0.005	25.610	0.009	0.009	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.036	-0.018	27.470	0.008	0.008	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.058	-0.053	25.584	0.012	0.012	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.035	0.002	27.325	0.004	0.004	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.851	-0.899	30.738	-0.063	-0.063	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.039	-0.023	33.652	0.002	0.002	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.034	-0.024	34.896	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.009	0.014	31.445	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.043	-0.027	34.879	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.020	0.021	35.173	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.017	-0.007	37.330	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.033	0.035	38.399	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.052	-0.024	36.921	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.003	-0.008	37.802	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	THR	0	0.003	-0.008	38.931	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.057	0.022	36.556	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.021	0.004	37.499	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	GLN	0	0.014	0.012	40.439	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.039	0.014	35.277	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	MET	0	-0.020	-0.005	36.855	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.028	-0.029	37.836	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	GLN	0	-0.008	-0.011	37.842	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.003	0.002	33.978	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.796	0.887	36.930	0.053	0.053	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.054	-0.012	39.895	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.012	0.014	39.151	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.096	-0.038	37.257	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.919	0.936	32.558	0.062	0.062	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.021	-0.018	31.732	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.014	0.025	32.185	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.015	-0.020	32.621	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.001	0.004	32.661	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.010	-0.010	35.041	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.065	0.018	37.497	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	TRP	0	0.011	0.005	37.994	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	GLN	0	0.012	-0.005	40.085	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.000	0.022	36.917	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.005	0.005	40.300	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.012	-0.003	42.315	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.944	-0.983	43.714	-0.034	-0.034	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.023	-0.006	40.116	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.048	-0.043	38.944	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.043	-0.036	36.260	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.018	-0.010	39.140	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	GLY	0	-0.036	-0.001	41.891	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.932	-0.952	44.254	-0.027	-0.027	0.000	0.000	0.000	0.000
102	A	102	MET	0	-0.043	-0.003	45.415	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.007	-0.021	43.163	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.010	-0.003	46.271	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.899	-0.967	41.562	-0.032	-0.032	0.000	0.000	0.000	0.000
106	A	106	GLN	0	-0.091	-0.079	42.828	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.015	-0.025	37.951	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.044	-0.012	39.803	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	TYR	0	-0.075	-0.045	36.134	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.036	0.013	36.615	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.069	0.028	32.333	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	ASN	0	0.014	0.010	31.259	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.006	-0.010	32.212	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.052	0.031	32.076	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.035	0.009	28.344	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.004	0.004	30.190	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.014	-0.011	32.380	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.009	-0.005	27.724	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.934	0.976	26.651	0.100	0.100	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.912	0.961	30.054	0.054	0.054	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.032	0.030	32.082	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	ASN	0	0.039	0.017	26.874	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.041	0.008	29.968	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	124	THR	0	0.011	-0.002	31.733	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.019	-0.009	30.900	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.018	-0.031	28.958	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.887	0.945	30.962	0.069	0.069	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.021	-0.017	34.456	0.003	0.003	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.880	-0.957	29.976	-0.092	-0.092	0.000	0.000	0.000	0.000
130	A	130	GLN	0	0.026	0.021	30.628	0.004	0.004	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.034	-0.001	33.735	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	GLN	0	0.052	0.034	34.049	0.006	0.006	0.000	0.000	0.000	0.000
133	A	133	TRP	0	0.010	0.013	30.619	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.097	-0.055	34.710	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.824	-0.878	37.105	-0.048	-0.048	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.024	-0.003	37.460	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.785	0.904	37.403	0.059	0.059	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.025	-0.022	33.592	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.010	-0.005	29.686	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.042	-0.021	32.779	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.847	-0.913	34.732	-0.057	-0.057	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.883	-0.943	37.844	-0.051	-0.051	0.000	0.000	0.000	0.000
143	A	143	GLY	0	-0.004	-0.014	40.425	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	TYR	0	-0.104	-0.036	31.490	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.001	0.004	35.002	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.818	-0.883	28.924	-0.109	-0.109	0.000	0.000	0.000	0.000
147	A	147	PHE	0	0.046	0.000	31.790	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	PHE	0	-0.014	0.009	26.808	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.019	0.019	27.889	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	150	PRO	0	-0.002	-0.001	26.265	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.007	0.008	27.584	0.009	0.009	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.010	-0.005	27.926	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.004	-0.026	29.254	0.005	0.005	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.799	-0.904	30.828	-0.042	-0.042	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.000	-0.014	29.902	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.706	-0.797	32.018	-0.033	-0.033	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.041	0.032	33.744	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	GLY	0	-0.048	-0.038	30.836	0.003	0.003	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.001	0.010	31.269	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.039	0.023	33.413	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.014	0.002	31.755	0.002	0.002	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.034	-0.012	26.664	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.035	0.022	24.562	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	ASN	0	0.010	0.023	26.333	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.063	0.026	27.658	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	166	PHE	0	-0.033	-0.010	18.542	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.802	-0.906	22.683	-0.074	-0.074	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.014	0.014	24.929	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	169	MET	0	-0.015	-0.005	22.473	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.845	0.899	19.157	0.070	0.070	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.046	0.032	22.273	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	172	MET	0	-0.030	-0.013	25.398	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.009	0.002	19.083	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.944	-0.965	21.585	-0.130	-0.130	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.063	-0.029	22.516	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.001	-0.003	23.373	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.043	-0.022	24.456	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.029	-0.020	23.591	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.000	-0.009	24.236	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.031	0.006	25.473	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	HIS	0	0.028	0.038	27.768	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	PHE	0	-0.006	-0.009	26.819	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.837	-0.902	31.771	-0.030	-0.030	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.721	-0.816	35.113	-0.019	-0.019	0.000	0.000	0.000	0.000
185	A	185	GLN	0	-0.010	-0.017	36.884	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.006	-0.005	37.702	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.018	0.015	40.555	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	SER	0	0.016	-0.002	40.267	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.029	-0.020	42.661	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.898	0.979	44.872	0.024	0.024	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.853	0.941	47.093	0.011	0.011	0.000	0.000	0.000	0.000
192	A	192	CYS	0	-0.005	0.004	50.607	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.036	0.000	53.677	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	HIS	0	-0.005	-0.012	56.057	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	MET	0	0.017	0.016	56.378	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	GLY	0	-0.014	-0.015	52.573	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.044	0.029	50.272	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.805	0.887	42.776	0.023	0.023	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.014	0.011	44.077	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.011	0.007	40.700	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.008	0.007	36.035	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.007	0.009	37.335	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	THR	0	0.027	0.008	34.791	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.958	0.977	32.606	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.952	-0.991	32.162	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.026	0.019	31.991	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	207	VAL	0	0.019	0.001	28.822	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	208	ALA	0	-0.023	-0.003	28.154	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.814	0.910	27.112	0.022	0.022	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.019	0.016	26.766	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	211	THR	0	-0.029	-0.017	22.821	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.014	-0.007	22.479	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.038	0.013	22.432	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.833	0.889	19.498	0.054	0.054	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.014	0.001	16.765	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.028	-0.011	17.511	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.004	-0.008	17.973	-0.012	-0.012	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.785	-0.864	14.252	-0.080	-0.080	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.028	-0.011	13.396	-0.011	-0.011	0.000	0.000	0.000	0.000
220	A	220	MET	0	-0.041	-0.001	13.625	-0.026	-0.026	0.000	0.000	0.000	0.000
221	A	221	GLY	0	-0.012	0.014	12.634	-0.034	-0.034	0.000	0.000	0.000	0.000
222	A	222	THR	0	-0.019	-0.019	13.258	-0.052	-0.052	0.000	0.000	0.000	0.000
223	A	223	PRO	0	0.025	0.021	15.371	0.031	0.031	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.002	-0.022	17.510	0.007	0.007	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.010	-0.009	20.871	0.007	0.007	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.030	-0.001	23.814	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	VAL	0	-0.014	-0.014	25.434	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.010	0.004	29.181	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.749	0.841	31.530	0.031	0.031	0.000	0.000	0.000	0.000
230	A	230	THR	0	-0.040	-0.034	35.150	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.738	-0.844	37.912	-0.027	-0.027	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.003	-0.009	41.040	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.819	-0.905	42.851	-0.020	-0.020	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.020	-0.024	45.204	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	ALA	0	-0.026	-0.006	44.464	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.787	-0.868	46.497	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.004	0.016	47.341	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	ILE	0	-0.014	0.012	41.456	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	THR	0	0.017	0.007	40.807	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	SER	0	-0.029	-0.031	41.555	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.810	-0.911	43.493	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.059	-0.017	37.947	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.819	-0.911	36.842	0.004	0.004	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.822	-0.925	39.867	0.006	0.006	0.000	0.000	0.000	0.000
245	A	245	ASN	0	-0.112	-0.066	38.021	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	ASP	-1	-0.759	-0.866	40.038	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.869	0.924	42.803	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	248	PRO	0	-0.032	-0.013	44.355	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	TYR	0	-0.026	-0.010	43.128	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.007	0.014	46.350	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	THR	0	0.017	0.002	49.665	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	GLY	0	-0.034	-0.010	52.366	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.964	-0.976	53.937	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.861	0.914	48.567	0.004	0.004	0.000	0.000	0.000	0.000
255	A	255	THR	0	-0.044	-0.024	51.768	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	VAL	0	0.002	-0.011	53.527	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.792	-0.872	49.560	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.009	0.010	49.165	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	PHE	0	0.008	0.014	45.617	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	PHE	0	-0.004	-0.020	46.628	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	ARG	1	0.836	0.896	48.509	0.009	0.009	0.000	0.000	0.000	0.000
262	A	262	THR	0	-0.052	-0.053	46.207	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.832	0.906	49.499	0.009	0.009	0.000	0.000	0.000	0.000
264	A	264	PRO	0	-0.030	0.005	47.717	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.032	0.005	47.252	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	LEU	0	0.001	-0.002	44.874	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.797	-0.894	44.085	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	268	GLN	0	0.027	0.037	43.382	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	ALA	0	0.010	0.005	41.406	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	ILE	0	0.001	-0.018	39.851	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	SER	0	-0.007	0.010	38.826	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	ARG	1	0.827	0.890	37.117	0.012	0.012	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.002	0.000	35.344	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.056	-0.045	34.204	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	ALA	0	-0.021	-0.001	33.375	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	TYR	0	-0.028	-0.079	30.981	0.003	0.003	0.000	0.000	0.000	0.000
277	A	277	ALA	0	0.007	0.023	29.496	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	278	PRO	0	-0.022	-0.009	27.327	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	279	TYR	0	0.027	0.034	25.081	0.004	0.004	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.012	0.019	24.678	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.730	-0.817	23.308	-0.079	-0.079	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.015	-0.002	26.258	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	ILE	0	-0.013	-0.007	29.904	0.002	0.002	0.000	0.000	0.000	0.000
284	A	284	TRP	0	-0.009	-0.026	32.959	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	285	CYS	0	-0.012	0.003	35.867	0.002	0.002	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.926	-0.960	39.353	-0.027	-0.027	0.000	0.000	0.000	0.000
287	A	287	THR	0	-0.028	-0.004	40.984	0.002	0.002	0.000	0.000	0.000	0.000
288	A	288	GLY	0	0.041	0.021	44.547	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	289	LYS	1	0.792	0.882	47.532	0.019	0.019	0.000	0.000	0.000	0.000
290	A	290	PRO	0	0.014	0.014	46.895	0.000	0.000	0.000	0.000	0.000	0.000
291	A	291	ASP	-1	-0.808	-0.908	47.164	-0.018	-0.018	0.000	0.000	0.000	0.000
292	A	292	LEU	0	0.052	0.022	46.363	0.000	0.000	0.000	0.000	0.000	0.000
293	A	293	GLU	-1	-0.830	-0.899	46.942	-0.017	-0.017	0.000	0.000	0.000	0.000
294	A	294	TYR	0	-0.026	-0.032	43.791	0.001	0.001	0.000	0.000	0.000	0.000
295	A	295	ALA	0	0.012	0.011	43.037	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.925	0.958	42.755	0.019	0.019	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.917	0.963	43.759	0.015	0.015	0.000	0.000	0.000	0.000
298	A	298	PHE	0	0.021	0.006	37.463	0.001	0.001	0.000	0.000	0.000	0.000
299	A	299	ALA	0	-0.018	-0.009	39.116	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.913	-0.971	39.069	-0.019	-0.019	0.000	0.000	0.000	0.000
301	A	301	ALA	0	-0.046	-0.018	40.509	0.001	0.001	0.000	0.000	0.000	0.000
302	A	302	ILE	0	-0.001	-0.001	34.750	0.002	0.002	0.000	0.000	0.000	0.000
303	A	303	HIS	0	0.012	0.011	34.660	0.001	0.001	0.000	0.000	0.000	0.000
304	A	304	LYS	1	0.847	0.921	36.145	0.011	0.011	0.000	0.000	0.000	0.000
305	A	305	GLN	0	-0.033	-0.009	35.202	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	PHE	0	-0.027	-0.018	30.048	0.002	0.002	0.000	0.000	0.000	0.000
307	A	307	PRO	0	0.052	0.032	32.144	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	308	GLY	0	-0.044	-0.014	31.386	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	309	LYS	1	0.795	0.911	26.718	0.036	0.036	0.000	0.000	0.000	0.000
310	A	310	LEU	0	0.011	0.010	27.278	0.002	0.002	0.000	0.000	0.000	0.000
311	A	311	LEU	0	0.038	0.017	31.270	0.003	0.003	0.000	0.000	0.000	0.000
312	A	312	SER	0	-0.019	-0.020	33.555	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	313	TYR	0	0.036	-0.002	35.434	0.003	0.003	0.000	0.000	0.000	0.000
314	A	314	ASN	0	0.031	0.040	39.000	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	315	CYS	0	-0.033	-0.012	40.726	0.002	0.002	0.000	0.000	0.000	0.000
316	A	316	SER	0	0.053	0.017	43.912	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	317	PRO	0	0.018	0.001	44.946	0.001	0.001	0.000	0.000	0.000	0.000
318	A	318	SER	0	-0.034	-0.005	47.837	0.001	0.001	0.000	0.000	0.000	0.000
319	A	319	PHE	0	0.024	0.015	50.070	0.001	0.001	0.000	0.000	0.000	0.000
320	A	320	ASN	0	0.003	-0.005	51.851	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	321	TRP	0	0.046	0.015	46.867	0.001	0.001	0.000	0.000	0.000	0.000
322	A	322	LYS	1	0.866	0.911	53.700	0.022	0.022	0.000	0.000	0.000	0.000
323	A	323	LYS	1	0.908	0.952	56.969	0.018	0.018	0.000	0.000	0.000	0.000
324	A	324	ASN	0	-0.062	-0.032	55.211	0.002	0.002	0.000	0.000	0.000	0.000
325	A	325	LEU	0	-0.019	0.008	52.137	0.000	0.000	0.000	0.000	0.000	0.000
326	A	326	ASP	-1	-0.787	-0.865	55.952	-0.020	-0.020	0.000	0.000	0.000	0.000
327	A	327	ASP	-1	-0.791	-0.904	55.155	-0.022	-0.022	0.000	0.000	0.000	0.000
328	A	328	ALA	0	0.004	0.021	53.825	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	329	THR	0	-0.012	-0.043	52.036	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	330	ILE	0	-0.038	-0.020	50.365	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	331	ALA	0	-0.025	-0.012	49.267	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	332	LYS	1	0.769	0.874	47.822	0.024	0.024	0.000	0.000	0.000	0.000
333	A	333	PHE	0	0.046	0.023	45.356	0.000	0.000	0.000	0.000	0.000	0.000
334	A	334	GLN	0	0.049	0.004	41.535	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	335	LYS	1	0.954	0.968	42.084	0.036	0.036	0.000	0.000	0.000	0.000
336	A	336	GLU	-1	-0.796	-0.866	42.687	-0.027	-0.027	0.000	0.000	0.000	0.000
337	A	337	LEU	0	0.003	-0.008	40.992	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	GLY	0	0.053	0.031	38.469	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	339	ALA	0	-0.028	-0.006	38.358	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	340	MET	0	-0.045	-0.004	39.736	0.001	0.001	0.000	0.000	0.000	0.000
341	A	341	GLY	0	0.030	0.016	36.136	0.001	0.001	0.000	0.000	0.000	0.000
342	A	342	TYR	0	-0.072	-0.040	35.148	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	343	LYS	1	0.848	0.918	32.290	0.049	0.049	0.000	0.000	0.000	0.000
344	A	344	PHE	0	0.041	0.029	32.157	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	345	GLN	0	-0.028	-0.019	34.274	0.005	0.005	0.000	0.000	0.000	0.000
346	A	346	PHE	0	0.037	0.013	35.354	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	347	ILE	0	-0.006	0.019	39.068	0.003	0.003	0.000	0.000	0.000	0.000
348	A	348	THR	0	0.036	0.003	39.282	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	349	LEU	0	0.005	-0.004	40.987	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	350	ALA	0	0.008	0.007	42.408	0.001	0.001	0.000	0.000	0.000	0.000
351	A	351	GLY	0	0.055	0.030	42.686	0.001	0.001	0.000	0.000	0.000	0.000
352	A	352	PHE	0	0.033	0.015	43.763	0.001	0.001	0.000	0.000	0.000	0.000
353	A	353	HIS	0	0.043	0.020	46.327	0.001	0.001	0.000	0.000	0.000	0.000
354	A	354	ALA	0	-0.014	0.000	46.177	0.001	0.001	0.000	0.000	0.000	0.000
355	A	355	LEU	0	-0.021	0.000	45.562	0.001	0.001	0.000	0.000	0.000	0.000
356	A	356	ASN	0	-0.007	-0.029	48.520	0.002	0.002	0.000	0.000	0.000	0.000
357	A	357	TYR	0	-0.041	-0.008	51.423	0.001	0.001	0.000	0.000	0.000	0.000
358	A	358	SER	0	-0.004	-0.013	50.839	0.001	0.001	0.000	0.000	0.000	0.000
359	A	359	MET	0	0.035	0.020	52.291	0.001	0.001	0.000	0.000	0.000	0.000
360	A	360	PHE	0	0.010	0.013	54.365	0.001	0.001	0.000	0.000	0.000	0.000
361	A	361	ASN	0	-0.003	-0.008	56.880	0.002	0.002	0.000	0.000	0.000	0.000
362	A	362	LEU	0	-0.003	0.006	55.293	0.001	0.001	0.000	0.000	0.000	0.000
363	A	363	ALA	0	0.027	0.007	58.333	0.001	0.001	0.000	0.000	0.000	0.000
364	A	364	HIS	0	0.050	0.038	60.018	0.001	0.001	0.000	0.000	0.000	0.000
365	A	365	GLY	0	0.016	-0.002	62.228	0.001	0.001	0.000	0.000	0.000	0.000
366	A	366	TYR	0	-0.013	-0.007	61.450	0.001	0.001	0.000	0.000	0.000	0.000
367	A	367	ALA	0	-0.038	-0.020	63.485	0.000	0.000	0.000	0.000	0.000	0.000
368	A	368	ARG	1	0.851	0.929	65.036	0.020	0.020	0.000	0.000	0.000	0.000
369	A	369	THR	0	-0.034	-0.034	66.630	0.001	0.001	0.000	0.000	0.000	0.000
370	A	370	GLN	0	0.019	0.021	65.349	0.000	0.000	0.000	0.000	0.000	0.000
371	A	371	MET	0	0.023	-0.001	61.355	0.000	0.000	0.000	0.000	0.000	0.000
372	A	372	SER	0	0.031	0.020	63.451	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	373	ALA	0	0.022	0.020	62.149	0.000	0.000	0.000	0.000	0.000	0.000
374	A	374	PHE	0	0.001	-0.006	55.717	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	375	VAL	0	0.004	0.006	59.176	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	376	GLU	-1	-0.925	-0.960	60.462	-0.023	-0.023	0.000	0.000	0.000	0.000
377	A	377	LEU	0	-0.052	-0.019	53.486	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	378	GLN	0	0.014	0.000	55.966	0.000	0.000	0.000	0.000	0.000	0.000
379	A	379	GLN	0	-0.001	-0.010	56.618	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	380	ALA	0	-0.012	-0.002	55.331	0.000	0.000	0.000	0.000	0.000	0.000
381	A	381	GLU	-1	-0.951	-0.981	51.322	-0.034	-0.034	0.000	0.000	0.000	0.000
382	A	382	PHE	0	-0.035	-0.027	52.621	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	383	ALA	0	0.000	0.009	54.395	0.000	0.000	0.000	0.000	0.000	0.000
384	A	384	ALA	0	-0.075	-0.038	49.804	0.000	0.000	0.000	0.000	0.000	0.000
385	A	385	ALA	0	0.023	0.012	49.411	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	386	ASP	-1	-0.921	-0.952	49.142	-0.033	-0.033	0.000	0.000	0.000	0.000
387	A	387	LYS	1	0.873	0.929	47.911	0.031	0.031	0.000	0.000	0.000	0.000
388	A	388	GLY	0	0.055	0.044	44.825	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	389	PHE	0	-0.063	-0.023	44.676	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	390	THR	0	0.002	-0.034	43.878	0.001	0.001	0.000	0.000	0.000	0.000
391	A	391	ALA	0	-0.032	-0.012	45.763	0.000	0.000	0.000	0.000	0.000	0.000
392	A	392	VAL	0	0.060	0.037	46.937	0.001	0.001	0.000	0.000	0.000	0.000
393	A	393	LYS	1	0.924	0.970	47.936	0.037	0.037	0.000	0.000	0.000	0.000
394	A	394	HIS	0	0.085	0.036	47.089	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	395	GLN	0	0.003	-0.003	46.375	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	396	ARG	1	0.811	0.862	41.115	0.048	0.048	0.000	0.000	0.000	0.000
397	A	397	GLU	-1	-0.751	-0.833	42.553	-0.052	-0.052	0.000	0.000	0.000	0.000
398	A	398	VAL	0	-0.013	-0.017	41.125	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	399	GLY	0	0.015	0.013	40.006	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	400	THR	0	-0.064	-0.034	40.783	0.000	0.000	0.000	0.000	0.000	0.000
401	A	401	GLY	0	0.064	0.034	43.483	0.000	0.000	0.000	0.000	0.000	0.000
402	A	402	TYR	0	-0.002	0.003	33.485	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	403	PHE	0	0.009	-0.032	36.846	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	404	ASP	-1	-0.889	-0.929	40.517	-0.040	-0.040	0.000	0.000	0.000	0.000
405	A	405	ALA	0	0.008	0.002	39.663	0.001	0.001	0.000	0.000	0.000	0.000
406	A	406	VAL	0	-0.028	-0.005	36.605	0.000	0.000	0.000	0.000	0.000	0.000
407	A	407	THR	0	0.009	0.000	39.224	0.001	0.001	0.000	0.000	0.000	0.000
408	A	408	GLN	0	0.000	-0.004	42.497	0.001	0.001	0.000	0.000	0.000	0.000
409	A	409	THR	0	-0.112	-0.058	37.295	0.002	0.002	0.000	0.000	0.000	0.000
410	A	410	VAL	0	-0.023	0.001	38.683	0.000	0.000	0.000	0.000	0.000	0.000
411	A	411	GLU	-1	-0.952	-0.960	40.996	-0.036	-0.036	0.000	0.000	0.000	0.000
412	A	412	ARG	1	0.850	0.919	42.221	0.042	0.042	0.000	0.000	0.000	0.000

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