FMO DATABASE

FMODB ID: 9M412

Calculation Name: 5SUI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5SUI

Chain ID: A

ChEMBL ID:

UniProt ID: P53136

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	OptH
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	384
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6717270.773833
FMO2-HF: Nuclear repulsion	6566272.199181
FMO2-HF: Total energy	-150998.574652
FMO2-MP2: Total energy	-151441.813521

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:4:GLY)

Summations of interaction energy for fragment #1(A:4:GLY)

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.
3.649	-9.292	5.648	10.497	-3.205	-0.025

Interaction energy analysis for fragmet #1(A:4:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : 0.010

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	6	MET	0	0.040	0.029	2.490	12.470	-3.376	4.893	12.190	-1.238	-0.014
4	A	7	ARG	1	0.905	0.936	4.116	0.710	0.691	0.000	-0.023	0.042	0.000
5	A	8	LEU	0	-0.026	-0.009	7.345	0.090	0.090	0.000	0.000	0.000	0.000
6	A	9	LEU	0	0.018	0.016	10.392	-0.087	-0.087	0.000	0.000	0.000	0.000
7	A	10	VAL	0	-0.014	-0.013	14.044	0.053	0.053	0.000	0.000	0.000	0.000
8	A	11	SER	0	-0.013	-0.012	16.576	-0.043	-0.043	0.000	0.000	0.000	0.000
9	A	12	CYS	0	-0.032	-0.016	19.526	0.028	0.028	0.000	0.000	0.000	0.000
10	A	13	VAL	0	0.081	0.032	22.230	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.780	-0.889	25.733	0.064	0.064	0.000	0.000	0.000	0.000
12	A	15	SER	0	-0.027	-0.004	24.880	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.007	0.009	26.440	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	17	SER	0	-0.039	-0.024	22.829	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	18	ILE	0	0.045	0.027	17.478	0.020	0.020	0.000	0.000	0.000	0.000
16	A	19	LYS	1	0.889	0.940	16.682	-0.042	-0.042	0.000	0.000	0.000	0.000
17	A	20	GLU	-1	-0.753	-0.836	12.006	-0.411	-0.411	0.000	0.000	0.000	0.000
18	A	21	VAL	0	-0.033	-0.024	10.299	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	22	LEU	0	0.025	0.028	7.695	0.085	0.085	0.000	0.000	0.000	0.000
20	A	23	CYS	0	-0.068	-0.039	6.417	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	24	ASN	0	0.087	0.052	2.862	0.612	1.431	0.398	-0.550	-0.667	-0.005
22	A	25	ILE	0	0.026	0.015	4.225	-0.902	-0.841	-0.001	-0.022	-0.038	0.000
23	A	26	GLY	0	-0.005	-0.006	6.271	-0.204	-0.204	0.000	0.000	0.000	0.000
24	A	27	THR	0	-0.065	-0.044	7.869	-0.346	-0.346	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.772	-0.888	10.378	0.486	0.486	0.000	0.000	0.000	0.000
26	A	29	THR	0	0.022	0.003	14.049	-0.054	-0.054	0.000	0.000	0.000	0.000
27	A	30	SER	0	-0.176	-0.090	16.140	-0.056	-0.056	0.000	0.000	0.000	0.000
28	A	31	VAL	0	0.028	0.029	17.130	-0.031	-0.031	0.000	0.000	0.000	0.000
29	A	32	GLN	0	-0.004	-0.021	17.377	0.024	0.024	0.000	0.000	0.000	0.000
30	A	33	SER	0	-0.016	-0.002	18.220	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	34	ALA	0	-0.032	0.005	13.673	0.011	0.011	0.000	0.000	0.000	0.000
32	A	35	LEU	0	0.057	0.026	7.688	-0.079	-0.079	0.000	0.000	0.000	0.000
33	A	36	GLN	0	0.000	-0.011	11.606	0.026	0.026	0.000	0.000	0.000	0.000
34	A	37	PRO	0	-0.036	-0.024	9.797	0.001	0.001	0.000	0.000	0.000	0.000
35	A	38	PHE	0	0.029	0.025	5.839	-0.084	-0.084	0.000	0.000	0.000	0.000
36	A	39	HIS	0	0.065	0.028	10.754	-0.054	-0.054	0.000	0.000	0.000	0.000
37	A	40	VAL	0	0.021	0.007	12.219	0.069	0.069	0.000	0.000	0.000	0.000
38	A	41	ALA	0	-0.022	-0.004	15.014	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	42	PRO	0	-0.047	-0.014	17.465	0.016	0.016	0.000	0.000	0.000	0.000
40	A	43	HIS	1	0.936	0.967	16.748	0.163	0.163	0.000	0.000	0.000	0.000
41	A	44	LEU	0	0.062	0.031	21.340	0.021	0.021	0.000	0.000	0.000	0.000
42	A	45	ALA	0	0.012	0.010	24.268	0.014	0.014	0.000	0.000	0.000	0.000
43	A	46	GLH	0	-0.104	-0.093	26.085	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	47	GLY	0	0.021	0.005	28.608	0.002	0.002	0.000	0.000	0.000	0.000
45	A	48	LEU	0	0.016	-0.015	29.927	0.002	0.002	0.000	0.000	0.000	0.000
46	A	49	LYS	1	0.908	0.971	31.136	0.016	0.016	0.000	0.000	0.000	0.000
47	A	50	ALA	0	0.027	0.014	30.724	0.000	0.000	0.000	0.000	0.000	0.000
48	A	51	TYR	0	0.007	0.022	26.522	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	52	VAL	0	-0.008	0.007	22.211	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	53	ASP	-1	-0.791	-0.880	25.054	0.061	0.061	0.000	0.000	0.000	0.000
51	A	54	ARG	1	0.906	0.953	23.203	-0.076	-0.076	0.000	0.000	0.000	0.000
52	A	55	MET	0	-0.031	-0.015	17.826	-0.022	-0.022	0.000	0.000	0.000	0.000
53	A	56	TRP	0	0.025	0.017	20.105	0.031	0.031	0.000	0.000	0.000	0.000
54	A	57	VAL	0	0.012	0.001	14.830	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	58	ILE	0	-0.074	-0.033	18.047	0.016	0.016	0.000	0.000	0.000	0.000
56	A	59	SER	0	0.010	0.001	17.056	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.749	-0.880	11.291	-0.585	-0.585	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.928	-0.953	14.910	-0.408	-0.408	0.000	0.000	0.000	0.000
59	A	62	GLU	-1	-0.872	-0.918	18.177	-0.114	-0.114	0.000	0.000	0.000	0.000
60	A	63	ALA	0	0.004	0.007	18.414	0.007	0.007	0.000	0.000	0.000	0.000
61	A	64	ILE	0	-0.015	0.005	20.428	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.043	-0.018	20.903	0.016	0.016	0.000	0.000	0.000	0.000
63	A	66	ALA	0	0.050	0.020	24.347	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	67	ARG	1	0.794	0.881	24.955	0.036	0.036	0.000	0.000	0.000	0.000
65	A	68	ASN	0	-0.072	-0.060	28.676	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	69	SER	0	0.025	0.017	31.255	0.002	0.002	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.015	0.020	32.877	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	71	VAL	0	-0.038	-0.023	31.005	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	72	VAL	0	-0.003	0.003	28.124	0.005	0.005	0.000	0.000	0.000	0.000
70	A	73	GLU	-1	-0.791	-0.865	26.455	-0.050	-0.050	0.000	0.000	0.000	0.000
71	A	74	LEU	0	-0.012	-0.002	24.739	0.005	0.005	0.000	0.000	0.000	0.000
72	A	75	VAL	0	-0.019	-0.017	21.125	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	76	LYS	1	0.977	0.997	21.808	0.215	0.215	0.000	0.000	0.000	0.000
74	A	77	ILE	0	-0.053	-0.035	15.409	0.010	0.010	0.000	0.000	0.000	0.000
75	A	78	SER	0	-0.026	-0.001	18.327	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	79	LYS	1	0.930	0.946	11.516	0.619	0.619	0.000	0.000	0.000	0.000
77	A	80	HIS	0	-0.001	-0.003	15.931	0.028	0.028	0.000	0.000	0.000	0.000
78	A	81	LEU	0	0.074	0.049	15.125	-0.053	-0.053	0.000	0.000	0.000	0.000
79	A	82	LYS	1	0.847	0.921	14.628	0.419	0.419	0.000	0.000	0.000	0.000
80	A	83	GLU	-1	-0.906	-0.939	16.453	-0.412	-0.412	0.000	0.000	0.000	0.000
81	A	106	PRO	0	-0.007	-0.002	11.220	0.024	0.024	0.000	0.000	0.000	0.000
82	A	107	LYS	1	0.821	0.902	12.391	0.616	0.616	0.000	0.000	0.000	0.000
83	A	108	PHE	0	0.060	0.017	9.518	-0.162	-0.162	0.000	0.000	0.000	0.000
84	A	109	ASP	-1	-0.814	-0.890	11.121	-0.685	-0.685	0.000	0.000	0.000	0.000
85	A	110	ILE	0	-0.075	-0.045	11.214	-0.082	-0.082	0.000	0.000	0.000	0.000
86	A	111	SER	0	0.003	-0.036	12.974	-0.026	-0.026	0.000	0.000	0.000	0.000
87	A	112	GLU	-1	-0.980	-0.983	15.428	-0.202	-0.202	0.000	0.000	0.000	0.000
88	A	113	PHE	0	-0.029	-0.028	15.554	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	114	GLU	-1	-0.902	-0.948	21.013	-0.146	-0.146	0.000	0.000	0.000	0.000
90	A	115	ILE	0	-0.020	0.003	24.552	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	116	THR	0	0.037	0.013	26.088	0.005	0.005	0.000	0.000	0.000	0.000
92	A	117	SER	0	0.003	-0.002	28.645	0.005	0.005	0.000	0.000	0.000	0.000
93	A	118	SER	0	-0.022	-0.008	29.622	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	119	VAL	0	0.008	0.018	31.877	0.000	0.000	0.000	0.000	0.000	0.000
95	A	120	SER	0	0.007	-0.002	33.564	0.003	0.003	0.000	0.000	0.000	0.000
96	A	121	ASP	-1	-0.922	-0.957	36.036	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	122	LEU	0	-0.053	-0.032	33.320	0.002	0.002	0.000	0.000	0.000	0.000
98	A	123	PHE	0	-0.033	-0.008	32.398	0.004	0.004	0.000	0.000	0.000	0.000
99	A	124	ASP	-1	-0.898	-0.951	38.112	0.012	0.012	0.000	0.000	0.000	0.000
100	A	125	ASP	-1	-0.830	-0.927	39.040	0.027	0.027	0.000	0.000	0.000	0.000
101	A	126	ALA	0	-0.054	-0.014	41.570	0.003	0.003	0.000	0.000	0.000	0.000
102	A	127	LYS	1	0.895	0.937	42.170	-0.025	-0.025	0.000	0.000	0.000	0.000
103	A	128	LEU	0	-0.090	-0.019	40.629	0.003	0.003	0.000	0.000	0.000	0.000
104	A	141	LEU	0	-0.032	-0.035	36.737	0.002	0.002	0.000	0.000	0.000	0.000
105	A	142	VAL	0	-0.012	0.007	35.754	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	143	ASP	-1	-0.713	-0.833	36.464	0.035	0.035	0.000	0.000	0.000	0.000
107	A	144	GLY	0	-0.011	-0.023	32.434	0.002	0.002	0.000	0.000	0.000	0.000
108	A	145	PHE	0	-0.041	-0.020	29.053	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	146	VAL	0	-0.056	-0.032	29.225	0.008	0.008	0.000	0.000	0.000	0.000
110	A	147	THR	0	-0.063	-0.049	27.676	0.012	0.012	0.000	0.000	0.000	0.000
111	A	148	LEU	0	0.009	-0.010	23.934	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	149	CYS	0	-0.056	-0.007	24.687	0.009	0.009	0.000	0.000	0.000	0.000
113	A	150	PRO	0	0.031	0.031	24.020	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	151	ILE	0	-0.025	-0.004	26.954	0.013	0.013	0.000	0.000	0.000	0.000
115	A	152	LYS	1	0.922	0.966	28.893	0.015	0.015	0.000	0.000	0.000	0.000
116	A	153	LYS	1	0.967	0.981	21.593	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	154	ASP	-1	-0.854	-0.937	25.605	-0.037	-0.037	0.000	0.000	0.000	0.000
118	A	155	SER	0	-0.037	-0.017	25.177	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	156	SER	0	0.011	0.007	26.168	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	157	ASN	0	-0.017	0.002	27.595	0.004	0.004	0.000	0.000	0.000	0.000
121	A	158	ASN	0	-0.040	-0.027	27.757	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	159	THR	0	0.015	0.016	29.404	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	160	PHE	0	0.009	0.006	24.468	0.004	0.004	0.000	0.000	0.000	0.000
124	A	161	VAL	0	0.017	-0.004	29.400	0.000	0.000	0.000	0.000	0.000	0.000
125	A	162	ALA	0	0.002	-0.003	29.292	0.003	0.003	0.000	0.000	0.000	0.000
126	A	163	ALA	0	-0.011	-0.005	31.118	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	164	THR	0	-0.003	-0.003	32.212	0.005	0.005	0.000	0.000	0.000	0.000
128	A	165	LYS	1	0.985	0.994	32.481	-0.064	-0.064	0.000	0.000	0.000	0.000
129	A	166	SER	0	-0.032	-0.023	36.166	0.001	0.001	0.000	0.000	0.000	0.000
130	A	167	GLY	0	0.011	-0.007	38.079	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	168	LEU	0	-0.027	-0.004	37.875	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	169	LEU	0	0.001	0.001	34.520	0.004	0.004	0.000	0.000	0.000	0.000
133	A	170	HIS	0	0.046	0.033	34.297	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	171	ILE	0	0.002	0.011	33.897	0.002	0.002	0.000	0.000	0.000	0.000
135	A	172	ILE	0	0.011	-0.001	31.382	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	173	LYS	1	0.997	1.005	31.584	0.045	0.045	0.000	0.000	0.000	0.000
137	A	174	LYS	1	0.853	0.926	25.776	0.129	0.129	0.000	0.000	0.000	0.000
138	A	175	GLY	0	-0.009	-0.016	30.783	0.000	0.000	0.000	0.000	0.000	0.000
139	A	176	GLU	-1	-0.900	-0.959	32.596	-0.077	-0.077	0.000	0.000	0.000	0.000
140	A	177	ASP	-1	-0.926	-0.961	34.032	-0.078	-0.078	0.000	0.000	0.000	0.000
141	A	178	LYS	1	0.875	0.929	28.301	0.132	0.132	0.000	0.000	0.000	0.000
142	A	179	LYS	1	0.905	0.965	30.344	0.079	0.079	0.000	0.000	0.000	0.000
143	A	180	LEU	0	-0.027	-0.023	28.683	0.003	0.003	0.000	0.000	0.000	0.000
144	A	181	ILE	0	0.015	0.012	32.508	0.002	0.002	0.000	0.000	0.000	0.000
145	A	182	LYS	1	0.885	0.934	35.222	0.013	0.013	0.000	0.000	0.000	0.000
146	A	183	LEU	0	-0.035	-0.027	35.819	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	184	ALA	0	0.062	0.042	38.266	0.001	0.001	0.000	0.000	0.000	0.000
148	A	185	SER	0	-0.047	-0.044	38.294	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	186	LEU	0	-0.018	0.005	39.703	0.001	0.001	0.000	0.000	0.000	0.000
150	A	187	GLY	0	0.021	0.025	40.583	0.002	0.002	0.000	0.000	0.000	0.000
151	A	188	LEU	0	-0.045	-0.021	37.992	0.001	0.001	0.000	0.000	0.000	0.000
152	A	189	LYS	1	0.929	0.955	42.124	-0.042	-0.042	0.000	0.000	0.000	0.000
153	A	190	ALA	0	0.034	0.037	41.221	0.004	0.004	0.000	0.000	0.000	0.000
154	A	191	PRO	0	-0.011	-0.008	39.661	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	192	VAL	0	-0.033	-0.022	35.001	0.003	0.003	0.000	0.000	0.000	0.000
156	A	193	GLU	-1	-0.834	-0.932	33.749	0.078	0.078	0.000	0.000	0.000	0.000
157	A	194	PHE	0	-0.038	-0.017	31.114	0.006	0.006	0.000	0.000	0.000	0.000
158	A	195	LEU	0	0.015	-0.005	31.307	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	196	GLN	0	-0.049	-0.002	26.716	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	197	LEU	0	0.018	-0.022	29.698	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	198	TYR	0	-0.015	-0.005	30.122	0.011	0.011	0.000	0.000	0.000	0.000
162	A	199	ASP	-1	-0.807	-0.900	26.442	0.068	0.068	0.000	0.000	0.000	0.000
163	A	200	LEU	0	-0.005	0.001	28.226	0.000	0.000	0.000	0.000	0.000	0.000
164	A	201	GLU	-1	-0.948	-0.980	30.743	0.052	0.052	0.000	0.000	0.000	0.000
165	A	202	ASP	-1	-0.894	-0.925	31.884	0.021	0.021	0.000	0.000	0.000	0.000
166	A	203	THR	0	-0.046	-0.048	28.930	0.002	0.002	0.000	0.000	0.000	0.000
167	A	204	ASP	-1	-0.934	-0.965	32.440	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	205	THR	0	-0.006	0.010	35.619	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	206	ASP	-1	-0.879	-0.918	37.965	0.000	0.000	0.000	0.000	0.000	0.000
170	A	207	LYS	1	0.920	0.985	38.423	-0.021	-0.021	0.000	0.000	0.000	0.000
171	A	208	TYR	0	0.000	-0.011	32.946	0.001	0.001	0.000	0.000	0.000	0.000
172	A	209	ILE	0	-0.016	0.001	35.636	0.000	0.000	0.000	0.000	0.000	0.000
173	A	210	PHE	0	0.014	0.003	34.195	0.003	0.003	0.000	0.000	0.000	0.000
174	A	211	ALA	0	0.019	0.007	34.443	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	212	TYR	0	0.001	0.005	34.710	0.001	0.001	0.000	0.000	0.000	0.000
176	A	213	GLY	0	0.030	0.003	36.612	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	214	GLY	0	0.051	0.025	36.976	0.002	0.002	0.000	0.000	0.000	0.000
178	A	215	GLU	-1	-0.918	-0.960	38.590	0.058	0.058	0.000	0.000	0.000	0.000
179	A	216	GLU	-1	-0.730	-0.856	41.069	0.053	0.053	0.000	0.000	0.000	0.000
180	A	217	ASN	0	-0.088	-0.038	40.944	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	218	LEU	0	-0.027	-0.014	41.214	0.004	0.004	0.000	0.000	0.000	0.000
182	A	219	ILE	0	0.046	0.036	37.251	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	220	LYS	1	0.757	0.880	39.806	-0.047	-0.047	0.000	0.000	0.000	0.000
184	A	221	LEU	0	-0.007	0.009	37.845	0.003	0.003	0.000	0.000	0.000	0.000
185	A	222	VAL	0	-0.016	-0.018	39.175	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	223	GLU	-1	-0.899	-0.953	39.130	0.021	0.021	0.000	0.000	0.000	0.000
187	A	224	ILE	0	-0.047	-0.026	36.993	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	225	ASP	-1	-0.781	-0.864	39.777	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	226	SER	0	-0.020	-0.039	38.789	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	227	SER	0	-0.064	-0.047	39.273	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	228	PHE	0	-0.030	-0.047	35.137	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	229	GLN	0	-0.057	-0.042	39.850	0.002	0.002	0.000	0.000	0.000	0.000
193	A	230	SER	0	-0.024	-0.007	43.071	0.002	0.002	0.000	0.000	0.000	0.000
194	A	231	LEU	0	0.017	0.013	40.651	0.001	0.001	0.000	0.000	0.000	0.000
195	A	232	LYS	1	0.988	0.993	43.505	-0.019	-0.019	0.000	0.000	0.000	0.000
196	A	233	GLN	0	-0.004	0.009	43.793	0.002	0.002	0.000	0.000	0.000	0.000
197	A	234	ILE	0	-0.008	-0.011	41.264	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	235	TRP	0	-0.019	-0.015	41.092	0.001	0.001	0.000	0.000	0.000	0.000
199	A	236	GLU	-1	-0.904	-0.951	43.679	0.042	0.042	0.000	0.000	0.000	0.000
200	A	237	ALA	0	0.012	0.026	42.236	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	238	LYS	1	0.885	0.929	44.349	-0.045	-0.045	0.000	0.000	0.000	0.000
202	A	239	ASN	0	0.043	0.010	45.720	0.006	0.006	0.000	0.000	0.000	0.000
203	A	240	VAL	0	-0.005	-0.003	44.823	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	241	LYS	1	0.901	0.951	47.625	-0.062	-0.062	0.000	0.000	0.000	0.000
205	A	242	ASN	0	0.043	0.016	49.855	0.003	0.003	0.000	0.000	0.000	0.000
206	A	243	ASP	-1	-0.833	-0.922	49.265	0.064	0.064	0.000	0.000	0.000	0.000
207	A	244	ARG	1	0.941	0.957	48.454	-0.072	-0.072	0.000	0.000	0.000	0.000
208	A	245	LEU	0	-0.037	-0.012	52.442	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	246	ASP	-1	-0.910	-0.939	54.517	0.047	0.047	0.000	0.000	0.000	0.000
210	A	247	MET	0	-0.030	-0.017	51.697	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	248	ARG	1	0.791	0.878	47.343	-0.052	-0.052	0.000	0.000	0.000	0.000
212	A	249	VAL	0	-0.008	-0.008	44.663	0.002	0.002	0.000	0.000	0.000	0.000
213	A	250	PRO	0	-0.017	-0.002	44.247	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	251	VAL	0	-0.038	-0.014	42.465	0.004	0.004	0.000	0.000	0.000	0.000
215	A	252	TRP	0	-0.019	-0.025	37.470	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	253	PRO	0	-0.044	-0.003	36.621	0.007	0.007	0.000	0.000	0.000	0.000
217	A	254	MET	0	-0.002	-0.007	32.386	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	255	ALA	0	-0.008	0.010	29.116	0.001	0.001	0.000	0.000	0.000	0.000
219	A	256	LEU	0	-0.016	-0.006	30.483	0.000	0.000	0.000	0.000	0.000	0.000
220	A	257	ARG	1	0.872	0.939	24.164	-0.151	-0.151	0.000	0.000	0.000	0.000
221	A	258	PHE	0	-0.047	-0.028	29.877	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	259	LEU	0	-0.020	-0.006	30.092	0.011	0.011	0.000	0.000	0.000	0.000
223	A	260	GLU	-1	-0.814	-0.911	30.450	0.088	0.088	0.000	0.000	0.000	0.000
224	A	261	PRO	0	-0.055	-0.040	33.745	0.003	0.003	0.000	0.000	0.000	0.000
225	A	262	SER	0	0.005	0.008	37.576	0.005	0.005	0.000	0.000	0.000	0.000
226	A	263	PRO	0	0.060	0.040	38.633	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	264	GLY	0	0.011	0.011	40.694	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	265	LYS	1	0.882	0.923	43.986	-0.041	-0.041	0.000	0.000	0.000	0.000
229	A	266	THR	0	0.042	0.041	43.773	0.001	0.001	0.000	0.000	0.000	0.000
230	A	267	GLU	-1	-0.994	-0.990	47.101	0.038	0.038	0.000	0.000	0.000	0.000
231	A	268	LYS	1	0.990	0.980	48.894	-0.026	-0.026	0.000	0.000	0.000	0.000
232	A	269	GLY	0	0.024	-0.007	50.395	0.000	0.000	0.000	0.000	0.000	0.000
233	A	270	LYS	1	0.875	0.951	47.085	-0.042	-0.042	0.000	0.000	0.000	0.000
234	A	271	LEU	0	0.006	0.010	42.808	0.000	0.000	0.000	0.000	0.000	0.000
235	A	272	ASN	0	-0.007	-0.002	41.006	0.005	0.005	0.000	0.000	0.000	0.000
236	A	273	TYR	0	0.077	0.051	36.800	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	274	GLN	0	-0.027	-0.028	36.013	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	275	PHE	0	0.043	0.019	33.961	0.001	0.001	0.000	0.000	0.000	0.000
239	A	276	ALA	0	0.013	0.008	32.408	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	277	ALA	0	0.009	-0.001	32.800	0.001	0.001	0.000	0.000	0.000	0.000
241	A	278	ILE	0	0.038	0.026	30.230	0.002	0.002	0.000	0.000	0.000	0.000
242	A	279	THR	0	-0.026	-0.030	33.442	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	280	ARG	1	0.952	0.978	35.404	-0.083	-0.083	0.000	0.000	0.000	0.000
244	A	281	TRP	0	-0.039	-0.023	36.739	0.001	0.001	0.000	0.000	0.000	0.000
245	A	282	SER	0	0.005	-0.011	35.955	0.001	0.001	0.000	0.000	0.000	0.000
246	A	283	HIS	0	0.005	0.020	37.033	0.002	0.002	0.000	0.000	0.000	0.000
247	A	284	LEU	0	0.033	0.031	32.675	0.004	0.004	0.000	0.000	0.000	0.000
248	A	285	THR	0	-0.056	-0.051	35.836	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	286	LYS	1	0.887	0.955	35.842	-0.111	-0.111	0.000	0.000	0.000	0.000
250	A	287	TYR	0	0.029	-0.008	37.836	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	288	SER	0	0.111	0.047	38.685	0.002	0.002	0.000	0.000	0.000	0.000
252	A	289	THR	0	-0.026	-0.024	41.000	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	290	GLN	0	-0.011	-0.007	43.334	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	291	HIS	0	0.019	0.042	44.706	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	292	GLY	0	-0.003	-0.027	45.670	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	293	ARG	1	0.884	0.927	45.141	-0.040	-0.040	0.000	0.000	0.000	0.000
257	A	294	LYS	1	0.882	0.954	45.073	-0.052	-0.052	0.000	0.000	0.000	0.000
258	A	295	PRO	0	0.024	0.024	41.668	0.000	0.000	0.000	0.000	0.000	0.000
259	A	296	PHE	0	-0.041	-0.002	38.759	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	297	ALA	0	-0.012	-0.016	40.410	0.000	0.000	0.000	0.000	0.000	0.000
261	A	298	GLN	0	-0.017	0.000	40.354	0.001	0.001	0.000	0.000	0.000	0.000
262	A	299	ILE	0	-0.036	-0.004	37.700	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	300	ASP	-1	-0.903	-0.952	38.591	0.096	0.096	0.000	0.000	0.000	0.000
264	A	301	LEU	0	-0.047	-0.014	32.793	0.003	0.003	0.000	0.000	0.000	0.000
265	A	302	LEU	0	-0.027	-0.014	32.876	0.007	0.007	0.000	0.000	0.000	0.000
266	A	303	PRO	0	-0.011	-0.013	37.203	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	304	ASN	0	-0.019	-0.015	39.717	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	305	ARG	1	0.960	0.992	40.447	-0.083	-0.083	0.000	0.000	0.000	0.000
269	A	306	GLU	-1	-0.830	-0.889	34.854	0.122	0.122	0.000	0.000	0.000	0.000
270	A	307	PRO	0	0.004	0.000	35.581	0.004	0.004	0.000	0.000	0.000	0.000
271	A	308	LEU	0	-0.018	-0.009	31.028	0.008	0.008	0.000	0.000	0.000	0.000
272	A	309	SER	0	-0.002	-0.006	29.232	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	310	GLN	0	0.031	0.005	24.083	0.017	0.017	0.000	0.000	0.000	0.000
274	A	311	MET	0	0.004	0.007	26.163	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	312	GLU	-1	-0.838	-0.906	20.863	0.222	0.222	0.000	0.000	0.000	0.000
276	A	313	VAL	0	0.038	0.016	23.742	0.011	0.011	0.000	0.000	0.000	0.000
277	A	314	PHE	0	-0.044	-0.019	20.667	0.026	0.026	0.000	0.000	0.000	0.000
278	A	315	ASP	-1	-0.706	-0.859	21.238	0.289	0.289	0.000	0.000	0.000	0.000
279	A	316	ALA	0	-0.045	-0.035	21.068	0.042	0.042	0.000	0.000	0.000	0.000
280	A	317	LYS	1	0.898	0.948	20.748	-0.255	-0.255	0.000	0.000	0.000	0.000
281	A	318	GLY	0	-0.058	-0.040	17.238	0.062	0.062	0.000	0.000	0.000	0.000
282	A	319	GLU	-1	-0.943	-0.963	16.993	0.327	0.327	0.000	0.000	0.000	0.000
283	A	320	ASN	0	-0.020	-0.025	16.698	-0.014	-0.014	0.000	0.000	0.000	0.000
284	A	321	VAL	0	0.042	0.022	19.235	-0.026	-0.026	0.000	0.000	0.000	0.000
285	A	322	VAL	0	0.020	0.017	20.531	-0.015	-0.015	0.000	0.000	0.000	0.000
286	A	323	SER	0	-0.016	-0.027	22.189	0.000	0.000	0.000	0.000	0.000	0.000
287	A	324	SER	0	-0.028	-0.021	21.231	0.008	0.008	0.000	0.000	0.000	0.000
288	A	325	LEU	0	-0.024	-0.021	21.759	0.003	0.003	0.000	0.000	0.000	0.000
289	A	326	GLY	0	0.013	0.021	22.752	0.005	0.005	0.000	0.000	0.000	0.000
290	A	327	ASN	0	-0.088	-0.052	23.647	0.015	0.015	0.000	0.000	0.000	0.000
291	A	328	PHE	0	0.033	0.007	25.753	0.007	0.007	0.000	0.000	0.000	0.000
292	A	329	GLN	0	-0.016	-0.013	24.391	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	330	SER	0	0.074	0.037	27.982	0.001	0.001	0.000	0.000	0.000	0.000
294	A	331	GLU	-1	-0.901	-0.931	30.751	0.095	0.095	0.000	0.000	0.000	0.000
295	A	332	THR	0	0.015	0.013	33.290	-0.009	-0.009	0.000	0.000	0.000	0.000
296	A	333	PHE	0	-0.009	-0.047	32.936	0.011	0.011	0.000	0.000	0.000	0.000
297	A	334	ASN	0	-0.080	-0.046	33.404	0.008	0.008	0.000	0.000	0.000	0.000
298	A	335	GLU	-1	-0.868	-0.916	29.566	0.158	0.158	0.000	0.000	0.000	0.000
299	A	336	LEU	0	-0.068	-0.016	28.203	0.013	0.013	0.000	0.000	0.000	0.000
300	A	337	ASN	0	0.023	0.006	25.628	-0.017	-0.017	0.000	0.000	0.000	0.000
301	A	338	VAL	0	-0.036	-0.030	25.756	0.003	0.003	0.000	0.000	0.000	0.000
302	A	339	ILE	0	-0.017	-0.005	20.775	0.007	0.007	0.000	0.000	0.000	0.000
303	A	340	THR	0	0.009	-0.001	24.892	-0.016	-0.016	0.000	0.000	0.000	0.000
304	A	341	THR	0	-0.015	0.001	24.707	0.018	0.018	0.000	0.000	0.000	0.000
305	A	342	ASP	-1	-0.653	-0.822	27.655	0.158	0.158	0.000	0.000	0.000	0.000
306	A	343	TYR	0	-0.024	-0.018	29.477	0.003	0.003	0.000	0.000	0.000	0.000
307	A	344	LYS	1	0.764	0.887	31.121	-0.129	-0.129	0.000	0.000	0.000	0.000
308	A	345	LYS	1	0.868	0.931	27.266	-0.210	-0.210	0.000	0.000	0.000	0.000
309	A	346	ASN	0	-0.123	-0.056	26.305	0.031	0.031	0.000	0.000	0.000	0.000
310	A	347	VAL	0	0.098	0.057	21.995	-0.013	-0.013	0.000	0.000	0.000	0.000
311	A	348	PHE	0	-0.016	-0.029	25.268	0.014	0.014	0.000	0.000	0.000	0.000
312	A	349	LYS	1	0.986	1.008	22.017	-0.371	-0.371	0.000	0.000	0.000	0.000
313	A	350	PHE	0	0.004	-0.010	26.613	-0.009	-0.009	0.000	0.000	0.000	0.000
314	A	351	ASP	-1	-0.707	-0.845	28.875	0.176	0.176	0.000	0.000	0.000	0.000
315	A	352	GLY	0	0.049	0.032	30.999	-0.009	-0.009	0.000	0.000	0.000	0.000
316	A	353	ASN	0	-0.092	-0.054	33.347	-0.018	-0.018	0.000	0.000	0.000	0.000
317	A	354	GLY	0	0.005	-0.001	34.267	-0.007	-0.007	0.000	0.000	0.000	0.000
318	A	355	ARG	1	0.879	0.945	32.024	-0.183	-0.183	0.000	0.000	0.000	0.000
319	A	356	MET	0	-0.016	0.007	30.034	0.016	0.016	0.000	0.000	0.000	0.000
320	A	357	LEU	0	-0.011	0.000	27.368	0.000	0.000	0.000	0.000	0.000	0.000
321	A	358	GLY	0	-0.015	-0.013	26.787	0.013	0.013	0.000	0.000	0.000	0.000
322	A	359	LYS	1	0.848	0.915	25.825	-0.209	-0.209	0.000	0.000	0.000	0.000
323	A	360	VAL	0	0.012	0.016	19.338	0.015	0.015	0.000	0.000	0.000	0.000
324	A	361	GLY	0	0.070	0.031	20.815	-0.019	-0.019	0.000	0.000	0.000	0.000
325	A	362	ARG	1	0.760	0.862	21.411	-0.278	-0.278	0.000	0.000	0.000	0.000
326	A	363	ASP	-1	-0.815	-0.903	24.020	0.242	0.242	0.000	0.000	0.000	0.000
327	A	364	ASP	-1	-0.776	-0.867	19.806	0.370	0.370	0.000	0.000	0.000	0.000
328	A	365	ILE	0	-0.042	0.002	20.496	-0.012	-0.012	0.000	0.000	0.000	0.000
329	A	366	THR	0	-0.038	-0.030	23.225	-0.023	-0.023	0.000	0.000	0.000	0.000
330	A	367	GLY	0	0.008	0.001	25.598	-0.021	-0.021	0.000	0.000	0.000	0.000
331	A	368	SER	0	-0.014	0.000	25.980	0.019	0.019	0.000	0.000	0.000	0.000
332	A	369	SER	0	0.068	0.027	22.684	0.011	0.011	0.000	0.000	0.000	0.000
333	A	370	THR	0	-0.019	-0.025	24.265	0.004	0.004	0.000	0.000	0.000	0.000
334	A	371	TYR	0	0.011	0.019	17.565	-0.024	-0.024	0.000	0.000	0.000	0.000
335	A	372	ILE	0	-0.070	-0.040	19.570	0.033	0.033	0.000	0.000	0.000	0.000
336	A	373	HIS	0	0.027	0.022	16.893	-0.006	-0.006	0.000	0.000	0.000	0.000
337	A	374	VAL	0	-0.014	-0.014	16.668	0.070	0.070	0.000	0.000	0.000	0.000
338	A	375	HIS	0	0.006	0.004	10.849	-0.030	-0.030	0.000	0.000	0.000	0.000
339	A	376	ASP	-1	-0.842	-0.922	11.980	0.408	0.408	0.000	0.000	0.000	0.000
340	A	377	GLY	0	-0.023	0.002	14.464	0.061	0.061	0.000	0.000	0.000	0.000
341	A	378	LYS	1	0.944	0.964	9.425	-1.466	-1.466	0.000	0.000	0.000	0.000
342	A	379	TYR	0	-0.002	-0.004	7.099	0.301	0.301	0.000	0.000	0.000	0.000
343	A	380	LEU	0	-0.038	-0.010	13.237	-0.130	-0.130	0.000	0.000	0.000	0.000
344	A	381	LEU	0	0.016	0.008	11.941	0.093	0.093	0.000	0.000	0.000	0.000
345	A	382	GLN	0	0.045	0.001	15.012	-0.042	-0.042	0.000	0.000	0.000	0.000
346	A	383	GLY	0	0.052	0.022	17.123	0.022	0.022	0.000	0.000	0.000	0.000
347	A	384	GLY	0	0.008	0.008	19.544	-0.020	-0.020	0.000	0.000	0.000	0.000
348	A	385	LEU	0	-0.032	-0.030	23.222	-0.010	-0.010	0.000	0.000	0.000	0.000
349	A	386	ASP	-1	-0.785	-0.894	22.123	0.246	0.246	0.000	0.000	0.000	0.000
350	A	387	ARG	1	0.875	0.951	22.135	-0.108	-0.108	0.000	0.000	0.000	0.000
351	A	388	TYR	0	-0.005	0.002	17.753	-0.013	-0.013	0.000	0.000	0.000	0.000
352	A	389	VAL	0	-0.003	0.002	13.464	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	390	ARG	1	0.782	0.870	14.089	-0.317	-0.317	0.000	0.000	0.000	0.000
354	A	391	ILE	0	0.010	0.015	9.583	-0.044	-0.044	0.000	0.000	0.000	0.000
355	A	392	PHE	0	-0.010	-0.013	12.603	0.058	0.058	0.000	0.000	0.000	0.000
356	A	393	ASP	-1	-0.815	-0.894	12.667	1.039	1.039	0.000	0.000	0.000	0.000
357	A	394	ILE	0	-0.026	-0.008	14.036	-0.113	-0.113	0.000	0.000	0.000	0.000
358	A	395	LYS	1	0.897	0.972	15.548	-0.783	-0.783	0.000	0.000	0.000	0.000
359	A	396	THR	0	-0.066	-0.071	15.587	-0.059	-0.059	0.000	0.000	0.000	0.000
360	A	397	ASN	0	-0.037	-0.026	17.731	-0.046	-0.046	0.000	0.000	0.000	0.000
361	A	398	LYS	1	0.926	0.983	12.121	-1.177	-1.177	0.000	0.000	0.000	0.000
362	A	399	MET	0	0.001	0.004	14.294	0.052	0.052	0.000	0.000	0.000	0.000
363	A	400	LEU	0	-0.054	-0.030	8.944	0.019	0.019	0.000	0.000	0.000	0.000
364	A	401	VAL	0	0.030	0.016	8.061	0.159	0.159	0.000	0.000	0.000	0.000
365	A	402	LYS	1	0.847	0.927	10.830	-0.469	-0.469	0.000	0.000	0.000	0.000
366	A	403	VAL	0	0.040	0.012	11.543	-0.021	-0.021	0.000	0.000	0.000	0.000
367	A	404	TYR	0	-0.027	-0.003	14.631	-0.028	-0.028	0.000	0.000	0.000	0.000
368	A	405	VAL	0	0.014	-0.004	16.693	-0.025	-0.025	0.000	0.000	0.000	0.000
369	A	406	GLY	0	-0.023	-0.009	19.247	-0.029	-0.029	0.000	0.000	0.000	0.000
370	A	407	SER	0	-0.066	-0.052	22.472	-0.025	-0.025	0.000	0.000	0.000	0.000
371	A	408	ARG	1	0.835	0.914	22.757	-0.060	-0.060	0.000	0.000	0.000	0.000
372	A	409	ILE	0	0.000	0.018	18.504	-0.016	-0.016	0.000	0.000	0.000	0.000
373	A	410	ASN	0	-0.025	-0.024	21.928	0.010	0.010	0.000	0.000	0.000	0.000
374	A	411	PHE	0	0.072	0.021	18.748	-0.004	-0.004	0.000	0.000	0.000	0.000
375	A	412	ILE	0	-0.032	-0.010	13.543	-0.008	-0.008	0.000	0.000	0.000	0.000
376	A	413	VAL	0	0.021	0.017	13.723	0.005	0.005	0.000	0.000	0.000	0.000
377	A	414	MET	0	-0.036	-0.026	7.919	0.079	0.079	0.000	0.000	0.000	0.000
378	A	415	LEU	0	-0.076	-0.034	9.472	0.008	0.008	0.000	0.000	0.000	0.000
379	A	416	ASP	-1	-0.898	-0.955	7.895	-0.483	-0.483	0.000	0.000	0.000	0.000
380	A	417	ASP	-1	-0.984	-0.991	2.669	-1.521	0.074	0.356	-0.897	-1.055	-0.006
381	A	418	VAL	0	-0.133	-0.049	3.718	0.307	0.585	0.003	-0.116	-0.164	0.000
382	A	419	GLU	-1	-0.865	-0.925	5.217	-4.096	-4.096	0.000	0.000	0.000	0.000
383	A	420	ILE	0	-0.095	-0.048	4.280	0.454	0.625	-0.001	-0.085	-0.085	0.000
384	A	421	GLU	-1	-0.973	-0.992	8.175	-0.719	-0.719	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLY)