FMO DATABASE

FMODB ID: K97Q3

Calculation Name: 3WJ9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WJ9

Chain ID: A

ChEMBL ID:

UniProt ID: O74965

Base Structure: X-ray

Registration Date: 2023-06-21

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	403
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6846859.832576
FMO2-HF: Nuclear repulsion	6689693.872641
FMO2-HF: Total energy	-157165.959935
FMO2-MP2: Total energy	-157626.903593

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:3:GLN)

Summations of interaction energy for fragment #1(A:3:GLN)

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.
-39.709	-37.489	14.392	-7.578	-9.034	0.022

Interaction energy analysis for fragmet #1(A:3:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.008

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	5	SER	0	-0.019	-0.015	3.366	1.908	4.062	0.012	-1.030	-1.136	0.000
4	A	6	GLN	0	-0.024	-0.030	5.423	0.251	0.251	0.000	0.000	0.000	0.000
5	A	7	PHE	0	0.013	0.019	7.424	0.644	0.644	0.000	0.000	0.000	0.000
6	A	8	ALA	0	0.004	0.010	10.877	-0.213	-0.213	0.000	0.000	0.000	0.000
7	A	9	TYR	0	0.005	-0.001	13.980	-0.029	-0.029	0.000	0.000	0.000	0.000
8	A	10	ARG	1	0.873	0.938	17.514	-0.381	-0.381	0.000	0.000	0.000	0.000
9	A	11	SER	0	-0.015	-0.001	20.902	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	12	SER	0	-0.014	-0.018	24.040	0.003	0.003	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.967	0.991	25.893	0.032	0.032	0.000	0.000	0.000	0.000
12	A	14	SER	0	-0.005	-0.011	21.716	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	15	ILE	0	-0.024	-0.016	18.182	0.046	0.046	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.035	0.030	16.156	-0.050	-0.050	0.000	0.000	0.000	0.000
15	A	17	LEU	0	-0.030	-0.003	10.255	0.109	0.109	0.000	0.000	0.000	0.000
16	A	18	VAL	0	0.033	0.031	11.828	-0.234	-0.234	0.000	0.000	0.000	0.000
17	A	19	ASN	0	0.002	-0.019	7.464	0.774	0.774	0.000	0.000	0.000	0.000
18	A	20	ALA	0	0.057	0.021	8.823	-0.321	-0.321	0.000	0.000	0.000	0.000
19	A	21	SER	0	-0.014	0.003	5.612	-0.149	-0.149	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.885	-0.935	6.475	-3.381	-3.381	0.000	0.000	0.000	0.000
21	A	23	ASN	0	-0.023	-0.006	9.650	0.293	0.293	0.000	0.000	0.000	0.000
22	A	24	TYR	0	-0.011	-0.013	11.805	0.148	0.148	0.000	0.000	0.000	0.000
23	A	25	ALA	0	0.061	0.051	11.953	0.177	0.177	0.000	0.000	0.000	0.000
24	A	26	SER	0	0.008	-0.018	11.424	-0.049	-0.049	0.000	0.000	0.000	0.000
25	A	27	PRO	0	-0.054	-0.019	8.371	-0.182	-0.182	0.000	0.000	0.000	0.000
26	A	28	PRO	0	0.051	0.000	10.157	0.179	0.179	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.868	0.938	12.486	0.442	0.442	0.000	0.000	0.000	0.000
28	A	30	PHE	0	-0.011	0.011	13.017	0.137	0.137	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.939	-0.969	14.964	-0.098	-0.098	0.000	0.000	0.000	0.000
30	A	32	ALA	0	-0.052	-0.016	18.519	0.061	0.061	0.000	0.000	0.000	0.000
31	A	33	ILE	0	-0.032	-0.024	20.570	-0.027	-0.027	0.000	0.000	0.000	0.000
32	A	34	SER	0	0.044	0.014	23.827	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.898	-0.919	27.317	0.159	0.159	0.000	0.000	0.000	0.000
34	A	36	PRO	0	0.048	0.035	25.965	0.011	0.011	0.000	0.000	0.000	0.000
35	A	37	ALA	0	0.008	-0.007	22.496	0.021	0.021	0.000	0.000	0.000	0.000
36	A	38	ARG	1	0.864	0.917	24.463	-0.291	-0.291	0.000	0.000	0.000	0.000
37	A	39	ASN	0	-0.038	-0.037	22.734	0.034	0.034	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.012	0.004	17.945	-0.023	-0.023	0.000	0.000	0.000	0.000
39	A	41	CYS	0	-0.067	-0.004	16.806	0.007	0.007	0.000	0.000	0.000	0.000
40	A	42	TYR	0	0.064	0.012	10.011	0.059	0.059	0.000	0.000	0.000	0.000
41	A	43	SER	0	-0.001	-0.003	11.567	-0.117	-0.117	0.000	0.000	0.000	0.000
42	A	44	PRO	0	0.049	0.024	11.839	0.410	0.410	0.000	0.000	0.000	0.000
43	A	45	ASN	0	0.026	0.016	9.596	0.203	0.203	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.020	0.008	7.838	1.209	1.209	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.907	0.942	7.359	-2.791	-2.791	0.000	0.000	0.000	0.000
46	A	48	LEU	0	-0.003	0.008	8.661	-0.525	-0.525	0.000	0.000	0.000	0.000
47	A	49	PHE	0	0.033	0.007	11.679	0.164	0.164	0.000	0.000	0.000	0.000
48	A	50	ALA	0	0.014	0.022	13.485	-0.157	-0.157	0.000	0.000	0.000	0.000
49	A	51	TYR	0	0.016	0.008	17.279	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.008	0.006	19.881	-0.027	-0.027	0.000	0.000	0.000	0.000
51	A	53	THR	0	0.000	0.007	23.633	-0.032	-0.032	0.000	0.000	0.000	0.000
52	A	54	ALA	0	-0.028	-0.016	26.208	0.014	0.014	0.000	0.000	0.000	0.000
53	A	55	THR	0	0.012	-0.023	29.236	0.004	0.004	0.000	0.000	0.000	0.000
54	A	56	GLN	0	-0.004	0.006	25.239	0.002	0.002	0.000	0.000	0.000	0.000
55	A	57	VAL	0	-0.004	0.002	21.530	0.016	0.016	0.000	0.000	0.000	0.000
56	A	58	VAL	0	-0.017	0.000	18.008	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	59	ILE	0	0.022	0.014	15.127	0.068	0.068	0.000	0.000	0.000	0.000
58	A	60	ASN	0	0.012	-0.019	12.940	-0.047	-0.047	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.729	-0.842	8.186	0.903	0.903	0.000	0.000	0.000	0.000
60	A	62	THR	0	-0.060	-0.005	6.598	0.190	0.190	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.787	-0.875	2.186	-5.074	-3.705	3.041	-2.082	-2.328	-0.032
62	A	64	SER	0	-0.033	-0.052	5.790	-0.572	-0.572	0.000	0.000	0.000	0.000
63	A	65	GLY	0	0.022	-0.001	9.209	-0.074	-0.074	0.000	0.000	0.000	0.000
64	A	66	ALA	0	-0.001	0.012	11.397	0.045	0.045	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.908	0.954	13.678	-0.111	-0.111	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.063	-0.024	12.638	-0.029	-0.029	0.000	0.000	0.000	0.000
67	A	69	THR	0	-0.007	-0.025	16.948	-0.064	-0.064	0.000	0.000	0.000	0.000
68	A	70	GLN	0	-0.023	-0.022	19.915	0.020	0.020	0.000	0.000	0.000	0.000
69	A	71	LEU	0	0.018	0.013	22.276	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	72	PRO	0	-0.028	0.003	25.167	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	73	ALA	0	-0.009	-0.013	26.578	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	74	ALA	0	0.085	0.044	28.124	0.002	0.002	0.000	0.000	0.000	0.000
73	A	75	ASN	0	-0.092	-0.056	30.811	0.002	0.002	0.000	0.000	0.000	0.000
74	A	76	THR	0	0.043	0.024	27.005	0.003	0.003	0.000	0.000	0.000	0.000
75	A	77	TYR	0	0.005	-0.002	28.484	-0.030	-0.030	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.863	-0.903	25.356	0.469	0.469	0.000	0.000	0.000	0.000
77	A	79	LEU	0	0.016	0.000	20.750	-0.021	-0.021	0.000	0.000	0.000	0.000
78	A	80	GLY	0	0.027	0.004	20.456	0.020	0.020	0.000	0.000	0.000	0.000
79	A	81	PHE	0	-0.017	0.008	15.838	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	82	SER	0	-0.035	-0.037	18.560	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	83	PRO	0	0.016	0.000	17.187	0.140	0.140	0.000	0.000	0.000	0.000
82	A	84	LEU	0	-0.028	-0.014	15.020	0.253	0.253	0.000	0.000	0.000	0.000
83	A	85	GLY	0	-0.059	-0.028	15.054	0.087	0.087	0.000	0.000	0.000	0.000
84	A	86	LYS	1	0.855	0.939	16.083	-0.988	-0.988	0.000	0.000	0.000	0.000
85	A	87	TYR	0	0.007	-0.003	18.790	-0.131	-0.131	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.011	0.002	18.748	0.083	0.083	0.000	0.000	0.000	0.000
87	A	89	SER	0	-0.035	-0.028	21.555	-0.073	-0.073	0.000	0.000	0.000	0.000
88	A	90	THR	0	0.024	0.005	24.139	0.025	0.025	0.000	0.000	0.000	0.000
89	A	91	TRP	0	-0.005	0.014	26.528	-0.040	-0.040	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.818	-0.909	29.353	0.304	0.304	0.000	0.000	0.000	0.000
91	A	93	ARG	1	0.932	0.961	32.038	-0.236	-0.236	0.000	0.000	0.000	0.000
92	A	94	PRO	0	-0.046	-0.027	35.211	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	95	GLY	0	-0.017	-0.014	37.881	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	96	LYS	1	0.869	0.950	41.040	-0.170	-0.170	0.000	0.000	0.000	0.000
95	A	97	GLU	-1	-0.753	-0.860	40.560	0.197	0.197	0.000	0.000	0.000	0.000
96	A	98	ALA	0	-0.027	0.003	44.324	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	99	ASP	-1	-0.826	-0.885	46.990	0.151	0.151	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.042	0.013	47.571	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	101	THR	0	-0.075	-0.066	43.346	0.007	0.007	0.000	0.000	0.000	0.000
100	A	102	PRO	0	-0.075	-0.049	41.690	0.001	0.001	0.000	0.000	0.000	0.000
101	A	103	LYS	1	0.864	0.912	38.250	-0.199	-0.199	0.000	0.000	0.000	0.000
102	A	104	GLN	0	0.032	0.006	35.382	0.013	0.013	0.000	0.000	0.000	0.000
103	A	105	ASN	0	0.008	0.009	34.539	0.008	0.008	0.000	0.000	0.000	0.000
104	A	106	MET	0	0.031	0.036	28.383	0.006	0.006	0.000	0.000	0.000	0.000
105	A	107	LYS	1	0.823	0.910	29.325	-0.338	-0.338	0.000	0.000	0.000	0.000
106	A	108	VAL	0	0.004	-0.004	25.278	0.032	0.032	0.000	0.000	0.000	0.000
107	A	109	TRP	0	0.030	-0.017	23.842	-0.053	-0.053	0.000	0.000	0.000	0.000
108	A	110	ASN	0	0.033	0.018	22.174	0.093	0.093	0.000	0.000	0.000	0.000
109	A	111	THR	0	-0.006	-0.025	17.601	-0.065	-0.065	0.000	0.000	0.000	0.000
110	A	112	GLU	-1	-0.881	-0.909	18.210	0.750	0.750	0.000	0.000	0.000	0.000
111	A	113	THR	0	-0.006	-0.013	19.593	-0.051	-0.051	0.000	0.000	0.000	0.000
112	A	114	GLY	0	0.031	0.020	22.736	-0.042	-0.042	0.000	0.000	0.000	0.000
113	A	115	GLN	0	-0.034	-0.006	24.096	-0.026	-0.026	0.000	0.000	0.000	0.000
114	A	116	LEU	0	-0.014	-0.014	26.836	0.037	0.037	0.000	0.000	0.000	0.000
115	A	117	VAL	0	-0.026	-0.006	26.886	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	118	PHE	0	0.015	-0.008	29.581	-0.024	-0.024	0.000	0.000	0.000	0.000
117	A	119	SER	0	0.003	-0.015	30.916	0.004	0.004	0.000	0.000	0.000	0.000
118	A	120	PHE	0	-0.033	0.004	31.107	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.012	0.006	34.872	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	122	GLN	0	-0.066	-0.042	33.010	0.001	0.001	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.966	0.958	36.507	-0.217	-0.217	0.000	0.000	0.000	0.000
122	A	124	ASN	0	0.047	0.043	34.429	0.004	0.004	0.000	0.000	0.000	0.000
123	A	125	GLN	0	0.019	0.001	30.568	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	126	THR	0	0.020	0.008	30.632	0.026	0.026	0.000	0.000	0.000	0.000
125	A	127	GLY	0	0.011	0.002	29.844	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	128	TRP	0	-0.090	-0.043	24.548	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	129	ASN	0	0.014	0.022	23.288	-0.037	-0.037	0.000	0.000	0.000	0.000
128	A	130	LEU	0	0.002	0.011	26.666	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	131	GLN	0	-0.008	0.006	25.515	0.065	0.065	0.000	0.000	0.000	0.000
130	A	132	TYR	0	0.022	-0.016	22.515	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	133	THR	0	0.002	-0.008	24.203	0.000	0.000	0.000	0.000	0.000	0.000
132	A	134	CYS	0	0.014	-0.002	19.753	0.055	0.055	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.800	-0.839	19.315	0.787	0.787	0.000	0.000	0.000	0.000
134	A	136	GLU	-1	-0.757	-0.855	18.974	1.063	1.063	0.000	0.000	0.000	0.000
135	A	137	SER	0	0.000	0.014	22.020	-0.059	-0.059	0.000	0.000	0.000	0.000
136	A	138	LEU	0	-0.002	-0.003	25.423	-0.059	-0.059	0.000	0.000	0.000	0.000
137	A	139	ALA	0	0.008	0.007	26.393	0.044	0.044	0.000	0.000	0.000	0.000
138	A	140	ALA	0	-0.006	-0.007	28.181	-0.039	-0.039	0.000	0.000	0.000	0.000
139	A	141	ARG	1	0.972	0.990	30.428	-0.302	-0.302	0.000	0.000	0.000	0.000
140	A	142	LEU	0	-0.008	-0.006	33.063	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	143	VAL	0	-0.044	-0.008	35.771	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	144	THR	0	0.070	0.024	39.383	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	145	ASN	0	-0.087	-0.046	42.397	0.001	0.001	0.000	0.000	0.000	0.000
144	A	146	GLU	-1	-0.760	-0.873	40.931	0.243	0.243	0.000	0.000	0.000	0.000
145	A	147	VAL	0	0.003	0.007	34.769	0.010	0.010	0.000	0.000	0.000	0.000
146	A	148	HIS	0	-0.114	-0.069	35.812	0.002	0.002	0.000	0.000	0.000	0.000
147	A	149	PHE	0	0.051	0.010	31.912	0.024	0.024	0.000	0.000	0.000	0.000
148	A	150	TYR	0	-0.026	-0.025	30.669	-0.025	-0.025	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.777	-0.883	29.769	0.398	0.398	0.000	0.000	0.000	0.000
150	A	152	THR	0	-0.097	-0.100	24.549	-0.031	-0.031	0.000	0.000	0.000	0.000
151	A	153	GLY	0	0.018	0.019	26.819	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	154	ASN	0	0.000	-0.009	27.663	-0.021	-0.021	0.000	0.000	0.000	0.000
153	A	155	MET	0	0.058	0.040	26.566	-0.026	-0.026	0.000	0.000	0.000	0.000
154	A	156	SER	0	-0.028	-0.014	31.726	-0.025	-0.025	0.000	0.000	0.000	0.000
155	A	157	LYS	1	0.832	0.915	34.172	-0.351	-0.351	0.000	0.000	0.000	0.000
156	A	158	GLY	0	0.004	0.009	35.641	-0.018	-0.018	0.000	0.000	0.000	0.000
157	A	159	PRO	0	-0.065	-0.043	35.771	0.013	0.013	0.000	0.000	0.000	0.000
158	A	160	ILE	0	-0.017	0.012	33.517	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	161	ALA	0	-0.027	-0.015	35.890	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	162	LYS	1	0.921	0.973	37.166	-0.247	-0.247	0.000	0.000	0.000	0.000
161	A	163	LEU	0	-0.020	0.002	37.507	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	164	ARG	1	0.916	0.953	40.107	-0.232	-0.232	0.000	0.000	0.000	0.000
163	A	165	VAL	0	-0.018	-0.005	41.311	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	166	GLU	-1	-0.891	-0.944	43.463	0.188	0.188	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.002	-0.001	45.095	0.000	0.000	0.000	0.000	0.000	0.000
166	A	168	ILE	0	-0.043	-0.032	38.243	0.001	0.001	0.000	0.000	0.000	0.000
167	A	169	SER	0	-0.037	-0.021	39.120	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	170	ASP	-1	-0.866	-0.912	34.738	0.320	0.320	0.000	0.000	0.000	0.000
169	A	171	PHE	0	-0.041	-0.048	31.151	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	172	ALA	0	-0.008	-0.003	29.386	0.017	0.017	0.000	0.000	0.000	0.000
171	A	173	LEU	0	0.004	-0.005	26.996	-0.026	-0.026	0.000	0.000	0.000	0.000
172	A	174	SER	0	-0.021	0.019	27.266	0.024	0.024	0.000	0.000	0.000	0.000
173	A	175	PRO	0	-0.021	-0.016	21.796	0.011	0.011	0.000	0.000	0.000	0.000
174	A	176	GLY	0	0.061	0.028	22.501	0.055	0.055	0.000	0.000	0.000	0.000
175	A	177	GLN	0	-0.034	-0.009	22.078	-0.021	-0.021	0.000	0.000	0.000	0.000
176	A	178	ASN	0	-0.016	-0.012	24.819	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	179	HIS	1	0.843	0.918	25.663	-0.579	-0.579	0.000	0.000	0.000	0.000
178	A	180	ALA	0	0.038	0.018	28.830	-0.036	-0.036	0.000	0.000	0.000	0.000
179	A	181	VAL	0	-0.019	-0.022	30.154	0.030	0.030	0.000	0.000	0.000	0.000
180	A	182	ALA	0	0.021	0.015	32.496	-0.023	-0.023	0.000	0.000	0.000	0.000
181	A	183	VAL	0	-0.026	-0.020	33.872	0.014	0.014	0.000	0.000	0.000	0.000
182	A	184	PHE	0	0.050	0.012	36.641	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	185	ILE	0	-0.061	-0.022	39.067	0.001	0.001	0.000	0.000	0.000	0.000
184	A	186	PRO	0	0.071	0.044	42.572	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	187	GLU	-1	-0.849	-0.930	44.033	0.162	0.162	0.000	0.000	0.000	0.000
186	A	188	LYS	1	0.984	0.991	47.453	-0.175	-0.175	0.000	0.000	0.000	0.000
187	A	189	LYS	1	0.975	0.977	50.533	-0.125	-0.125	0.000	0.000	0.000	0.000
188	A	190	GLY	0	-0.046	-0.027	54.298	0.000	0.000	0.000	0.000	0.000	0.000
189	A	191	ALA	0	-0.034	-0.016	50.871	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	192	PRO	0	0.028	0.025	48.424	0.000	0.000	0.000	0.000	0.000	0.000
191	A	193	ALA	0	0.048	0.050	43.770	0.003	0.003	0.000	0.000	0.000	0.000
192	A	194	SER	0	-0.074	-0.044	43.759	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	195	VAL	0	0.033	0.029	37.631	0.010	0.010	0.000	0.000	0.000	0.000
194	A	196	ARG	1	0.861	0.937	38.861	-0.240	-0.240	0.000	0.000	0.000	0.000
195	A	197	THR	0	0.012	0.013	35.229	0.011	0.011	0.000	0.000	0.000	0.000
196	A	198	TYR	0	0.033	0.010	35.701	-0.023	-0.023	0.000	0.000	0.000	0.000
197	A	199	SER	0	0.046	0.026	34.195	0.033	0.033	0.000	0.000	0.000	0.000
198	A	200	ILE	0	0.020	0.003	30.456	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	201	PRO	0	-0.014	-0.005	33.115	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	202	ASN	0	-0.044	-0.011	36.272	-0.019	-0.019	0.000	0.000	0.000	0.000
201	A	203	PHE	0	0.093	0.040	35.786	0.001	0.001	0.000	0.000	0.000	0.000
202	A	204	ASN	0	-0.050	-0.031	40.285	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	205	SER	0	0.011	0.003	42.023	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	206	PRO	0	-0.009	0.001	40.840	0.013	0.013	0.000	0.000	0.000	0.000
205	A	207	LEU	0	-0.011	0.006	35.774	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	208	SER	0	0.023	0.018	39.140	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	209	GLN	0	-0.006	-0.012	40.925	0.010	0.010	0.000	0.000	0.000	0.000
208	A	210	LYS	1	0.919	1.000	42.117	-0.220	-0.220	0.000	0.000	0.000	0.000
209	A	211	THR	0	-0.005	-0.016	43.912	0.003	0.003	0.000	0.000	0.000	0.000
210	A	212	PHE	0	-0.026	-0.020	41.156	0.002	0.002	0.000	0.000	0.000	0.000
211	A	213	PHE	0	0.046	0.015	45.627	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	214	LYS	1	0.868	0.949	46.731	-0.148	-0.148	0.000	0.000	0.000	0.000
213	A	215	ALA	0	-0.004	-0.003	43.006	0.004	0.004	0.000	0.000	0.000	0.000
214	A	216	ASP	-1	-0.818	-0.915	43.783	0.186	0.186	0.000	0.000	0.000	0.000
215	A	217	LYN	0	-0.075	-0.051	38.533	0.011	0.011	0.000	0.000	0.000	0.000
216	A	218	VAL	0	-0.038	-0.019	35.614	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	219	GLN	0	0.031	0.010	30.703	0.035	0.035	0.000	0.000	0.000	0.000
218	A	220	PHE	0	0.007	0.004	30.962	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	221	LYS	1	0.887	0.936	26.716	-0.427	-0.427	0.000	0.000	0.000	0.000
220	A	222	TRP	0	0.029	0.024	26.416	-0.018	-0.018	0.000	0.000	0.000	0.000
221	A	223	ASN	0	0.043	0.032	24.537	0.025	0.025	0.000	0.000	0.000	0.000
222	A	224	ALA	0	0.026	-0.001	19.890	0.013	0.013	0.000	0.000	0.000	0.000
223	A	225	LEU	0	-0.022	0.006	21.865	0.027	0.027	0.000	0.000	0.000	0.000
224	A	226	GLY	0	0.047	0.023	24.420	-0.037	-0.037	0.000	0.000	0.000	0.000
225	A	227	THR	0	-0.065	-0.052	26.907	-0.021	-0.021	0.000	0.000	0.000	0.000
226	A	228	SER	0	-0.036	-0.022	29.164	-0.032	-0.032	0.000	0.000	0.000	0.000
227	A	229	LEU	0	-0.041	-0.015	29.628	0.031	0.031	0.000	0.000	0.000	0.000
228	A	230	LEU	0	0.008	0.021	29.718	-0.032	-0.032	0.000	0.000	0.000	0.000
229	A	231	VAL	0	-0.019	-0.020	32.654	0.016	0.016	0.000	0.000	0.000	0.000
230	A	232	LEU	0	0.020	0.028	34.170	-0.016	-0.016	0.000	0.000	0.000	0.000
231	A	233	THR	0	-0.031	-0.015	36.529	0.004	0.004	0.000	0.000	0.000	0.000
232	A	234	GLN	0	0.029	-0.017	36.351	0.005	0.005	0.000	0.000	0.000	0.000
233	A	235	THR	0	0.021	0.010	38.670	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	236	GLU	-1	-0.857	-0.908	40.764	0.189	0.189	0.000	0.000	0.000	0.000
235	A	237	VAL	0	0.023	0.050	43.720	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	238	ASP	-1	-0.918	-0.955	44.489	0.160	0.160	0.000	0.000	0.000	0.000
237	A	239	LYS	1	0.809	0.891	45.583	-0.145	-0.145	0.000	0.000	0.000	0.000
238	A	240	SER	0	-0.060	-0.053	45.541	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	241	ASN	0	0.028	0.020	37.906	0.010	0.010	0.000	0.000	0.000	0.000
240	A	242	LYS	1	0.919	0.975	41.340	-0.201	-0.201	0.000	0.000	0.000	0.000
241	A	243	ASN	0	0.008	-0.002	34.738	0.019	0.019	0.000	0.000	0.000	0.000
242	A	244	TYR	0	-0.054	-0.054	37.757	-0.021	-0.021	0.000	0.000	0.000	0.000
243	A	245	TYR	0	0.017	-0.001	32.231	0.022	0.022	0.000	0.000	0.000	0.000
244	A	246	GLY	0	0.005	0.009	35.311	-0.019	-0.019	0.000	0.000	0.000	0.000
245	A	247	GLU	-1	-0.861	-0.931	33.594	0.316	0.316	0.000	0.000	0.000	0.000
246	A	248	THR	0	-0.005	0.001	33.296	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	256	THR	0	0.003	-0.020	37.864	0.007	0.007	0.000	0.000	0.000	0.000
248	A	257	GLY	0	-0.095	-0.069	39.639	-0.011	-0.011	0.000	0.000	0.000	0.000
249	A	258	GLN	0	-0.037	-0.016	37.287	-0.022	-0.022	0.000	0.000	0.000	0.000
250	A	259	PHE	0	0.002	0.000	39.208	0.010	0.010	0.000	0.000	0.000	0.000
251	A	260	ASP	-1	-0.762	-0.885	37.720	0.210	0.210	0.000	0.000	0.000	0.000
252	A	261	CYS	0	-0.054	-0.046	37.342	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	262	ARG	1	0.825	0.886	38.145	-0.200	-0.200	0.000	0.000	0.000	0.000
254	A	263	VAL	0	0.078	0.033	36.425	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	264	ASP	-1	-0.817	-0.934	36.876	0.228	0.228	0.000	0.000	0.000	0.000
256	A	265	LEU	0	-0.080	-0.002	37.884	0.000	0.000	0.000	0.000	0.000	0.000
257	A	266	ASP	-1	-0.830	-0.897	39.779	0.140	0.140	0.000	0.000	0.000	0.000
258	A	267	ARG	1	0.793	0.903	39.431	-0.132	-0.132	0.000	0.000	0.000	0.000
259	A	268	GLU	-1	-0.892	-0.936	41.771	0.129	0.129	0.000	0.000	0.000	0.000
260	A	269	GLY	0	0.008	-0.014	42.284	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	270	PRO	0	-0.025	-0.005	38.327	0.005	0.005	0.000	0.000	0.000	0.000
262	A	271	ILE	0	0.027	0.004	33.781	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	272	HIS	0	-0.105	-0.068	32.798	0.013	0.013	0.000	0.000	0.000	0.000
264	A	273	ASP	-1	-0.786	-0.893	27.048	0.417	0.417	0.000	0.000	0.000	0.000
265	A	274	VAL	0	-0.050	-0.019	29.205	-0.018	-0.018	0.000	0.000	0.000	0.000
266	A	275	CYS	0	-0.006	-0.005	23.763	0.053	0.053	0.000	0.000	0.000	0.000
267	A	276	TRP	0	0.016	-0.002	24.466	-0.031	-0.031	0.000	0.000	0.000	0.000
268	A	277	ASN	0	0.054	0.051	21.159	0.077	0.077	0.000	0.000	0.000	0.000
269	A	278	ALA	0	0.028	0.013	17.406	0.021	0.021	0.000	0.000	0.000	0.000
270	A	279	ASP	-1	-0.815	-0.919	19.556	0.550	0.550	0.000	0.000	0.000	0.000
271	A	280	SER	0	-0.099	-0.062	21.008	-0.035	-0.035	0.000	0.000	0.000	0.000
272	A	281	LYS	1	0.793	0.894	23.292	-0.419	-0.419	0.000	0.000	0.000	0.000
273	A	282	GLU	-1	-0.833	-0.893	24.751	0.325	0.325	0.000	0.000	0.000	0.000
274	A	283	PHE	0	-0.007	-0.016	26.240	0.045	0.045	0.000	0.000	0.000	0.000
275	A	284	GLY	0	0.012	0.010	27.783	-0.037	-0.037	0.000	0.000	0.000	0.000
276	A	285	ILE	0	-0.054	-0.025	29.139	0.020	0.020	0.000	0.000	0.000	0.000
277	A	286	VAL	0	0.035	0.034	29.617	-0.021	-0.021	0.000	0.000	0.000	0.000
278	A	287	TYR	0	-0.011	-0.004	32.541	0.003	0.003	0.000	0.000	0.000	0.000
279	A	288	GLY	0	0.047	0.026	36.290	-0.012	-0.012	0.000	0.000	0.000	0.000
280	A	289	TYR	0	-0.010	0.001	38.665	0.004	0.004	0.000	0.000	0.000	0.000
281	A	290	MET	0	0.013	0.035	34.190	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	291	PRO	0	-0.051	-0.029	37.426	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	292	ALA	0	0.067	0.036	34.395	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	293	LYS	1	0.852	0.924	34.794	-0.141	-0.141	0.000	0.000	0.000	0.000
285	A	294	THR	0	0.005	-0.017	29.386	0.020	0.020	0.000	0.000	0.000	0.000
286	A	295	ALA	0	-0.037	0.007	32.604	-0.016	-0.016	0.000	0.000	0.000	0.000
287	A	296	ILE	0	-0.005	-0.009	27.228	0.022	0.022	0.000	0.000	0.000	0.000
288	A	297	PHE	0	0.004	-0.018	30.094	-0.032	-0.032	0.000	0.000	0.000	0.000
289	A	298	ASP	-1	-0.807	-0.912	29.558	0.283	0.283	0.000	0.000	0.000	0.000
290	A	299	ASN	0	0.059	0.034	29.471	0.006	0.006	0.000	0.000	0.000	0.000
291	A	300	ARG	1	0.900	0.956	31.248	-0.230	-0.230	0.000	0.000	0.000	0.000
292	A	301	ALA	0	0.026	0.037	34.119	0.004	0.004	0.000	0.000	0.000	0.000
293	A	302	ASN	0	-0.062	-0.040	35.049	-0.021	-0.021	0.000	0.000	0.000	0.000
294	A	303	VAL	0	0.003	0.002	34.135	0.012	0.012	0.000	0.000	0.000	0.000
295	A	304	VAL	0	-0.048	-0.004	29.352	-0.010	-0.010	0.000	0.000	0.000	0.000
296	A	305	SER	0	-0.035	-0.045	29.656	-0.021	-0.021	0.000	0.000	0.000	0.000
297	A	306	ILE	0	0.005	0.000	32.063	0.013	0.013	0.000	0.000	0.000	0.000
298	A	307	ILE	0	0.007	0.008	28.292	-0.016	-0.016	0.000	0.000	0.000	0.000
299	A	308	PRO	0	0.002	-0.013	32.683	0.007	0.007	0.000	0.000	0.000	0.000
300	A	309	PRO	0	-0.029	-0.013	34.661	0.003	0.003	0.000	0.000	0.000	0.000
301	A	310	ALA	0	0.034	0.023	32.814	-0.014	-0.014	0.000	0.000	0.000	0.000
302	A	311	PRO	0	-0.004	-0.010	33.665	0.014	0.014	0.000	0.000	0.000	0.000
303	A	312	ARG	1	0.804	0.883	28.758	-0.122	-0.122	0.000	0.000	0.000	0.000
304	A	313	ASN	0	0.001	-0.018	30.375	0.009	0.009	0.000	0.000	0.000	0.000
305	A	314	THR	0	-0.009	0.004	25.168	0.022	0.022	0.000	0.000	0.000	0.000
306	A	315	LEU	0	-0.043	-0.011	25.381	-0.028	-0.028	0.000	0.000	0.000	0.000
307	A	316	ILE	0	-0.005	0.002	19.469	0.040	0.040	0.000	0.000	0.000	0.000
308	A	317	PHE	0	0.023	0.018	20.461	-0.063	-0.063	0.000	0.000	0.000	0.000
309	A	318	SER	0	-0.016	-0.017	15.314	0.069	0.069	0.000	0.000	0.000	0.000
310	A	319	PRO	0	0.038	0.010	12.724	-0.034	-0.034	0.000	0.000	0.000	0.000
311	A	320	ASN	0	-0.004	0.005	12.996	0.043	0.043	0.000	0.000	0.000	0.000
312	A	321	SER	0	-0.031	-0.025	14.941	-0.062	-0.062	0.000	0.000	0.000	0.000
313	A	322	ARG	1	0.832	0.926	16.483	-0.103	-0.103	0.000	0.000	0.000	0.000
314	A	323	TYR	0	-0.054	-0.050	14.129	-0.069	-0.069	0.000	0.000	0.000	0.000
315	A	324	ILE	0	0.003	0.000	19.299	0.066	0.066	0.000	0.000	0.000	0.000
316	A	325	LEU	0	-0.010	0.006	19.797	-0.054	-0.054	0.000	0.000	0.000	0.000
317	A	326	LEU	0	-0.012	-0.016	22.450	0.020	0.020	0.000	0.000	0.000	0.000
318	A	327	ALA	0	0.045	0.019	24.703	-0.032	-0.032	0.000	0.000	0.000	0.000
319	A	328	GLY	0	0.050	0.020	26.793	0.007	0.007	0.000	0.000	0.000	0.000
320	A	329	PHE	0	-0.011	-0.011	23.494	-0.009	-0.009	0.000	0.000	0.000	0.000
321	A	330	GLY	0	-0.004	-0.003	29.300	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	331	ASN	0	-0.063	-0.028	31.702	0.000	0.000	0.000	0.000	0.000	0.000
323	A	332	LEU	0	0.031	0.016	32.026	0.003	0.003	0.000	0.000	0.000	0.000
324	A	333	GLN	0	-0.004	0.001	32.490	0.014	0.014	0.000	0.000	0.000	0.000
325	A	334	GLY	0	0.067	0.046	29.311	0.003	0.003	0.000	0.000	0.000	0.000
326	A	335	SER	0	-0.015	-0.042	27.777	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	336	ILE	0	-0.032	-0.024	21.830	0.030	0.030	0.000	0.000	0.000	0.000
328	A	337	ASP	-1	-0.805	-0.857	25.040	0.055	0.055	0.000	0.000	0.000	0.000
329	A	338	ILE	0	0.024	0.004	18.604	0.041	0.041	0.000	0.000	0.000	0.000
330	A	339	PHE	0	0.003	-0.026	22.513	-0.046	-0.046	0.000	0.000	0.000	0.000
331	A	340	ASP	-1	-0.783	-0.887	21.182	0.122	0.122	0.000	0.000	0.000	0.000
332	A	341	ALA	0	0.033	0.015	22.594	-0.022	-0.022	0.000	0.000	0.000	0.000
333	A	342	ALA	0	0.002	0.003	21.728	-0.010	-0.010	0.000	0.000	0.000	0.000
334	A	343	ASN	0	-0.041	-0.010	23.512	-0.025	-0.025	0.000	0.000	0.000	0.000
335	A	344	ASN	0	0.006	0.004	25.391	-0.030	-0.030	0.000	0.000	0.000	0.000
336	A	345	MET	0	0.030	0.030	26.590	-0.009	-0.009	0.000	0.000	0.000	0.000
337	A	346	LYS	1	0.859	0.944	25.693	-0.041	-0.041	0.000	0.000	0.000	0.000
338	A	347	LYS	1	0.869	0.934	25.229	-0.018	-0.018	0.000	0.000	0.000	0.000
339	A	348	ILE	0	-0.031	-0.016	19.206	-0.020	-0.020	0.000	0.000	0.000	0.000
340	A	349	THR	0	0.000	-0.003	20.350	-0.030	-0.030	0.000	0.000	0.000	0.000
341	A	350	THR	0	-0.021	-0.025	23.138	0.028	0.028	0.000	0.000	0.000	0.000
342	A	351	VAL	0	-0.027	-0.003	21.400	-0.029	-0.029	0.000	0.000	0.000	0.000
343	A	352	GLU	-1	-0.866	-0.924	24.647	0.077	0.077	0.000	0.000	0.000	0.000
344	A	353	ALA	0	-0.062	-0.034	23.756	-0.020	-0.020	0.000	0.000	0.000	0.000
345	A	354	ALA	0	0.039	0.016	25.895	0.026	0.026	0.000	0.000	0.000	0.000
346	A	355	ASN	0	0.015	0.005	28.380	0.005	0.005	0.000	0.000	0.000	0.000
347	A	356	CYS	0	-0.022	0.023	23.798	0.022	0.022	0.000	0.000	0.000	0.000
348	A	357	THR	0	-0.037	-0.005	24.459	0.002	0.002	0.000	0.000	0.000	0.000
349	A	358	TYR	0	-0.106	-0.092	16.356	0.002	0.002	0.000	0.000	0.000	0.000
350	A	359	CYS	0	-0.016	-0.008	19.370	-0.056	-0.056	0.000	0.000	0.000	0.000
351	A	360	GLU	-1	-0.794	-0.870	14.019	1.332	1.332	0.000	0.000	0.000	0.000
352	A	361	PHE	0	0.051	0.020	13.574	-0.085	-0.085	0.000	0.000	0.000	0.000
353	A	362	SER	0	-0.008	-0.005	8.664	0.133	0.133	0.000	0.000	0.000	0.000
354	A	363	PRO	0	0.041	0.003	7.045	-0.177	-0.177	0.000	0.000	0.000	0.000
355	A	364	ASP	-1	-0.828	-0.887	6.298	0.098	0.098	0.000	0.000	0.000	0.000
356	A	365	SER	0	-0.091	-0.044	8.435	-0.425	-0.425	0.000	0.000	0.000	0.000
357	A	366	GLN	0	-0.008	-0.007	9.031	-0.208	-0.208	0.000	0.000	0.000	0.000
358	A	367	PHE	0	0.002	-0.009	6.547	-0.174	-0.174	0.000	0.000	0.000	0.000
359	A	368	LEU	0	-0.009	-0.009	11.855	0.186	0.186	0.000	0.000	0.000	0.000
360	A	369	LEU	0	0.016	0.031	14.004	-0.130	-0.130	0.000	0.000	0.000	0.000
361	A	370	THR	0	-0.003	0.005	16.141	0.026	0.026	0.000	0.000	0.000	0.000
362	A	371	ALA	0	0.025	0.002	19.825	-0.032	-0.032	0.000	0.000	0.000	0.000
363	A	372	VAL	0	0.004	0.023	21.729	0.013	0.013	0.000	0.000	0.000	0.000
364	A	373	THR	0	-0.038	-0.035	23.134	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	374	SER	0	0.000	0.010	26.019	-0.011	-0.011	0.000	0.000	0.000	0.000
366	A	375	PRO	0	-0.026	-0.042	27.677	0.026	0.026	0.000	0.000	0.000	0.000
367	A	376	ARG	1	0.898	0.948	26.910	-0.305	-0.305	0.000	0.000	0.000	0.000
368	A	377	LEU	0	0.034	0.005	30.019	-0.012	-0.012	0.000	0.000	0.000	0.000
369	A	378	ARG	1	0.849	0.918	30.518	-0.134	-0.134	0.000	0.000	0.000	0.000
370	A	379	VAL	0	0.008	0.005	32.222	-0.012	-0.012	0.000	0.000	0.000	0.000
371	A	380	ASP	-1	-0.857	-0.932	30.080	0.059	0.059	0.000	0.000	0.000	0.000
372	A	381	ASN	0	-0.001	-0.006	26.156	0.022	0.022	0.000	0.000	0.000	0.000
373	A	382	SER	0	-0.014	0.005	23.767	-0.025	-0.025	0.000	0.000	0.000	0.000
374	A	383	ILE	0	-0.005	-0.002	16.948	0.062	0.062	0.000	0.000	0.000	0.000
375	A	384	LYS	1	0.882	0.957	18.894	0.009	0.009	0.000	0.000	0.000	0.000
376	A	385	ILE	0	0.022	0.020	12.170	0.077	0.077	0.000	0.000	0.000	0.000
377	A	386	TRP	0	-0.024	-0.042	15.349	-0.136	-0.136	0.000	0.000	0.000	0.000
378	A	387	HIS	0	-0.012	-0.018	12.663	-0.092	-0.092	0.000	0.000	0.000	0.000
379	A	388	ILE	0	0.013	0.014	14.149	0.067	0.067	0.000	0.000	0.000	0.000
380	A	389	THR	0	0.002	-0.008	15.867	0.026	0.026	0.000	0.000	0.000	0.000
381	A	390	GLY	0	0.063	0.027	18.034	0.031	0.031	0.000	0.000	0.000	0.000
382	A	391	ALA	0	-0.037	-0.002	17.431	0.014	0.014	0.000	0.000	0.000	0.000
383	A	392	PRO	0	0.016	0.016	16.979	-0.011	-0.011	0.000	0.000	0.000	0.000
384	A	393	MET	0	-0.015	-0.009	10.215	-0.041	-0.041	0.000	0.000	0.000	0.000
385	A	394	PHE	0	-0.023	-0.009	15.027	-0.080	-0.080	0.000	0.000	0.000	0.000
386	A	395	TYR	0	-0.012	-0.027	17.046	0.073	0.073	0.000	0.000	0.000	0.000
387	A	396	GLU	-1	-0.899	-0.938	19.241	-0.154	-0.154	0.000	0.000	0.000	0.000
388	A	397	GLU	-1	-0.924	-0.958	21.931	-0.008	-0.008	0.000	0.000	0.000	0.000
389	A	398	PHE	0	-0.031	-0.031	20.212	0.007	0.007	0.000	0.000	0.000	0.000
390	A	399	ASN	0	-0.029	-0.010	26.062	0.007	0.007	0.000	0.000	0.000	0.000
391	A	400	GLU	-1	-0.741	-0.836	28.361	0.161	0.161	0.000	0.000	0.000	0.000
392	A	401	LEU	0	-0.020	0.003	20.791	0.011	0.011	0.000	0.000	0.000	0.000
393	A	402	TYR	0	-0.076	-0.056	23.732	0.009	0.009	0.000	0.000	0.000	0.000
394	A	403	GLN	0	0.019	0.010	19.509	-0.014	-0.014	0.000	0.000	0.000	0.000
395	A	404	ALA	0	0.040	0.003	17.120	-0.043	-0.043	0.000	0.000	0.000	0.000
396	A	405	PHE	0	-0.006	0.014	13.909	-0.034	-0.034	0.000	0.000	0.000	0.000
397	A	406	TRP	0	0.016	0.004	9.202	0.045	0.045	0.000	0.000	0.000	0.000
398	A	407	ARG	1	0.804	0.902	2.656	-7.422	-5.868	0.719	-0.700	-1.573	0.006
399	A	408	PRO	0	-0.024	-0.004	7.522	1.081	1.081	0.000	0.000	0.000	0.000
400	A	409	ARG	1	0.826	0.884	1.842	-26.385	-29.559	10.618	-3.703	-3.741	0.048
401	A	410	PRO	0	-0.026	-0.003	6.670	-1.103	-1.103	0.000	0.000	0.000	0.000
402	A	411	LEU	0	-0.002	-0.011	8.633	0.302	0.302	0.000	0.000	0.000	0.000
403	A	412	ASN	0	0.028	0.030	3.699	-1.128	-0.811	0.002	-0.063	-0.256	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLN)