FMO DATABASE

FMODB ID: LN819

Calculation Name: 4XGJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XGJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q6D0N7

Base Structure: X-ray

Registration Date: 2023-09-24

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	400
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5739678.335238
FMO2-HF: Nuclear repulsion	5593529.755625
FMO2-HF: Total energy	-146148.579613
FMO2-MP2: Total energy	-146578.724407

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:9:GLY)

Summations of interaction energy for fragment #1(A:9: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.
-6.418	-2.739	0.937	-2.293	-2.322	-0.002

Interaction energy analysis for fragmet #1(A:9:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.022

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	11	VAL	0	0.003	-0.002	3.805	2.573	3.609	-0.012	-0.507	-0.518	0.000
4	A	12	LEU	0	0.002	0.023	6.824	-0.209	-0.209	0.000	0.000	0.000	0.000
5	A	13	VAL	0	0.001	-0.008	10.158	0.167	0.167	0.000	0.000	0.000	0.000
6	A	14	VAL	0	0.012	0.006	13.274	-0.041	-0.041	0.000	0.000	0.000	0.000
7	A	15	ALA	0	-0.005	-0.004	16.480	0.032	0.032	0.000	0.000	0.000	0.000
8	A	16	ASP	-1	-0.805	-0.877	19.538	0.014	0.014	0.000	0.000	0.000	0.000
9	A	17	ASP	-1	-0.798	-0.912	22.853	-0.023	-0.023	0.000	0.000	0.000	0.000
10	A	18	PHE	0	0.057	0.030	22.694	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	19	THR	0	-0.001	-0.004	22.923	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	20	GLY	0	0.063	0.049	21.396	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	21	ALA	0	0.013	-0.004	18.513	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	22	ASN	0	0.001	-0.010	18.051	-0.045	-0.045	0.000	0.000	0.000	0.000
15	A	23	ASP	-1	-0.905	-0.944	19.039	-0.076	-0.076	0.000	0.000	0.000	0.000
16	A	24	ALA	0	-0.045	-0.029	14.789	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	25	GLY	0	0.029	0.018	14.665	-0.043	-0.043	0.000	0.000	0.000	0.000
18	A	26	VAL	0	-0.019	-0.022	15.327	-0.047	-0.047	0.000	0.000	0.000	0.000
19	A	27	GLY	0	0.054	0.037	15.645	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	28	LEU	0	-0.019	-0.029	9.193	-0.023	-0.023	0.000	0.000	0.000	0.000
21	A	29	ALA	0	0.005	0.005	12.246	-0.059	-0.059	0.000	0.000	0.000	0.000
22	A	30	GLN	0	-0.065	-0.024	14.492	0.016	0.016	0.000	0.000	0.000	0.000
23	A	31	HIS	0	-0.030	-0.027	11.663	0.011	0.011	0.000	0.000	0.000	0.000
24	A	32	GLY	0	-0.015	-0.028	11.349	-0.038	-0.038	0.000	0.000	0.000	0.000
25	A	33	ALA	0	-0.032	0.011	9.435	-0.077	-0.077	0.000	0.000	0.000	0.000
26	A	34	ARG	1	0.844	0.885	7.424	1.445	1.445	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.012	0.000	10.484	-0.164	-0.164	0.000	0.000	0.000	0.000
28	A	36	SER	0	-0.022	-0.003	12.713	0.111	0.111	0.000	0.000	0.000	0.000
29	A	37	VAL	0	0.010	0.001	14.815	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	38	VAL	0	0.000	0.004	15.691	0.000	0.000	0.000	0.000	0.000	0.000
31	A	39	PHE	0	-0.056	-0.038	18.554	0.022	0.022	0.000	0.000	0.000	0.000
32	A	40	ASP	-1	-0.807	-0.901	21.425	-0.076	-0.076	0.000	0.000	0.000	0.000
33	A	41	VAL	0	0.041	0.010	17.796	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	42	ASN	0	-0.050	-0.022	18.691	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	43	THR	0	-0.089	-0.046	20.295	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	44	LEU	0	-0.018	-0.007	13.663	-0.032	-0.032	0.000	0.000	0.000	0.000
37	A	45	HIS	0	0.012	0.004	15.179	0.011	0.011	0.000	0.000	0.000	0.000
38	A	46	ALA	0	0.063	0.012	11.680	-0.049	-0.049	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.935	-0.962	10.983	-0.622	-0.622	0.000	0.000	0.000	0.000
40	A	48	LEU	0	-0.076	-0.034	12.559	-0.056	-0.056	0.000	0.000	0.000	0.000
41	A	49	LEU	0	-0.052	-0.011	7.539	-0.054	-0.054	0.000	0.000	0.000	0.000
42	A	50	GLY	0	-0.074	-0.003	6.724	-0.428	-0.428	0.000	0.000	0.000	0.000
43	A	51	ASP	-1	-0.825	-0.897	6.105	-1.492	-1.492	0.000	0.000	0.000	0.000
44	A	52	ALA	0	0.037	-0.007	6.258	-0.545	-0.545	0.000	0.000	0.000	0.000
45	A	53	VAL	0	0.038	0.042	8.957	0.134	0.134	0.000	0.000	0.000	0.000
46	A	54	VAL	0	-0.021	-0.014	11.924	0.078	0.078	0.000	0.000	0.000	0.000
47	A	55	ILE	0	0.024	0.007	14.792	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	56	ASN	0	-0.018	-0.013	17.549	0.037	0.037	0.000	0.000	0.000	0.000
49	A	57	THR	0	0.005	-0.019	20.334	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	58	ASP	-1	-0.901	-0.935	22.820	-0.033	-0.033	0.000	0.000	0.000	0.000
51	A	59	SER	0	-0.033	-0.040	24.927	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	60	ARG	1	0.754	0.851	24.819	0.004	0.004	0.000	0.000	0.000	0.000
53	A	61	ALA	0	0.002	-0.010	28.603	0.005	0.005	0.000	0.000	0.000	0.000
54	A	62	ALA	0	-0.048	-0.005	29.246	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	63	ARG	1	0.848	0.886	31.347	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	64	ASP	-1	-0.810	-0.907	29.815	0.043	0.043	0.000	0.000	0.000	0.000
57	A	65	ASP	-1	-0.764	-0.857	28.605	0.032	0.032	0.000	0.000	0.000	0.000
58	A	66	VAL	0	-0.034	-0.019	28.237	0.001	0.001	0.000	0.000	0.000	0.000
59	A	67	ALA	0	-0.006	-0.003	26.091	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	68	SER	0	-0.016	0.003	24.199	0.004	0.004	0.000	0.000	0.000	0.000
61	A	69	GLN	0	0.032	0.008	23.231	0.005	0.005	0.000	0.000	0.000	0.000
62	A	70	ARG	1	0.873	0.925	22.902	0.010	0.010	0.000	0.000	0.000	0.000
63	A	71	THR	0	-0.037	-0.012	19.041	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	72	ALA	0	0.019	0.002	18.460	0.009	0.009	0.000	0.000	0.000	0.000
65	A	73	ALA	0	-0.028	-0.015	18.445	0.005	0.005	0.000	0.000	0.000	0.000
66	A	74	ALA	0	-0.009	0.001	16.777	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	75	VAL	0	-0.008	-0.006	13.067	-0.024	-0.024	0.000	0.000	0.000	0.000
68	A	76	ALA	0	0.039	0.026	13.770	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	77	ALA	0	-0.014	-0.003	15.410	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	78	TRP	0	0.022	0.008	6.186	0.031	0.031	0.000	0.000	0.000	0.000
71	A	79	GLN	0	-0.008	-0.023	10.885	-0.105	-0.105	0.000	0.000	0.000	0.000
72	A	80	ALA	0	-0.045	-0.011	11.938	-0.025	-0.025	0.000	0.000	0.000	0.000
73	A	81	VAL	0	-0.051	-0.018	11.566	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	82	GLY	0	-0.029	-0.016	9.969	-0.096	-0.096	0.000	0.000	0.000	0.000
75	A	83	GLY	0	-0.024	0.001	7.088	-0.152	-0.152	0.000	0.000	0.000	0.000
76	A	84	LYS	1	0.932	0.954	3.934	0.564	0.693	-0.001	-0.019	-0.109	0.000
77	A	85	GLY	0	-0.011	-0.021	3.073	-0.592	0.746	0.207	-0.925	-0.619	-0.005
78	A	86	TRP	0	-0.031	-0.009	4.062	-1.401	-1.144	0.013	-0.039	-0.231	0.001
79	A	87	ILE	0	0.049	0.026	7.094	-0.498	-0.498	0.000	0.000	0.000	0.000
80	A	88	ILE	0	-0.010	-0.007	10.489	0.035	0.035	0.000	0.000	0.000	0.000
81	A	89	LYS	1	0.845	0.929	13.188	-0.150	-0.150	0.000	0.000	0.000	0.000
82	A	90	LYS	1	0.843	0.919	16.372	0.031	0.031	0.000	0.000	0.000	0.000
83	A	91	ILE	0	0.009	0.001	18.431	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	92	ASP	-1	-0.706	-0.803	22.006	0.018	0.018	0.000	0.000	0.000	0.000
85	A	93	SER	0	-0.004	-0.004	24.328	0.009	0.009	0.000	0.000	0.000	0.000
86	A	94	THR	0	-0.096	-0.071	25.372	0.003	0.003	0.000	0.000	0.000	0.000
87	A	95	LEU	0	0.028	0.012	26.427	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	96	ARG	1	0.870	0.906	28.438	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	97	GLY	0	0.048	0.019	27.912	0.001	0.001	0.000	0.000	0.000	0.000
90	A	98	ASN	0	-0.040	-0.008	27.317	0.008	0.008	0.000	0.000	0.000	0.000
91	A	99	LEU	0	0.022	0.016	24.927	0.007	0.007	0.000	0.000	0.000	0.000
92	A	100	GLY	0	0.085	0.033	24.770	0.013	0.013	0.000	0.000	0.000	0.000
93	A	101	ALA	0	0.012	0.006	25.571	0.012	0.012	0.000	0.000	0.000	0.000
94	A	102	GLU	-1	-0.778	-0.874	22.155	0.055	0.055	0.000	0.000	0.000	0.000
95	A	103	VAL	0	0.001	-0.004	20.519	0.017	0.017	0.000	0.000	0.000	0.000
96	A	104	ALA	0	0.008	0.003	20.690	0.026	0.026	0.000	0.000	0.000	0.000
97	A	105	ALA	0	-0.044	-0.008	21.732	0.014	0.014	0.000	0.000	0.000	0.000
98	A	106	ALA	0	0.015	0.000	16.812	0.009	0.009	0.000	0.000	0.000	0.000
99	A	107	LEU	0	-0.027	-0.010	16.731	0.040	0.040	0.000	0.000	0.000	0.000
100	A	108	SER	0	-0.027	-0.017	17.974	0.019	0.019	0.000	0.000	0.000	0.000
101	A	109	ALA	0	-0.034	-0.015	16.766	0.005	0.005	0.000	0.000	0.000	0.000
102	A	110	ALA	0	-0.043	-0.023	13.542	0.014	0.014	0.000	0.000	0.000	0.000
103	A	111	ASP	-1	-0.966	-0.961	13.974	0.347	0.347	0.000	0.000	0.000	0.000
104	A	112	VAL	0	-0.024	0.002	12.803	0.043	0.043	0.000	0.000	0.000	0.000
105	A	113	PRO	0	0.009	-0.001	16.233	-0.051	-0.051	0.000	0.000	0.000	0.000
106	A	114	VAL	0	0.025	0.019	17.505	-0.042	-0.042	0.000	0.000	0.000	0.000
107	A	115	ALA	0	-0.009	-0.001	16.703	0.065	0.065	0.000	0.000	0.000	0.000
108	A	116	LEU	0	-0.032	-0.010	15.365	-0.033	-0.033	0.000	0.000	0.000	0.000
109	A	117	ILE	0	-0.008	-0.018	17.851	0.001	0.001	0.000	0.000	0.000	0.000
110	A	118	ALA	0	0.033	0.018	18.495	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	119	ALA	0	0.014	-0.009	19.681	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	120	ALA	0	0.003	0.030	22.252	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	121	SER	0	0.022	-0.010	21.588	0.001	0.001	0.000	0.000	0.000	0.000
114	A	122	PRO	0	0.064	0.036	22.542	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	123	THR	0	-0.012	0.008	23.175	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	124	LEU	0	-0.007	-0.002	23.856	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	125	GLY	0	0.017	0.011	27.272	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	126	ARG	1	0.818	0.920	26.301	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	127	VAL	0	0.004	0.002	26.317	0.005	0.005	0.000	0.000	0.000	0.000
120	A	128	THR	0	-0.028	-0.009	25.357	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.843	0.909	27.976	-0.055	-0.055	0.000	0.000	0.000	0.000
122	A	130	GLN	0	0.000	-0.011	30.858	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	131	GLY	0	0.053	0.041	28.912	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	132	GLU	-1	-0.873	-0.918	29.982	0.060	0.060	0.000	0.000	0.000	0.000
125	A	133	VAL	0	-0.008	0.003	27.648	0.000	0.000	0.000	0.000	0.000	0.000
126	A	134	TRP	0	-0.051	-0.033	30.301	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	135	VAL	0	0.011	-0.007	30.901	0.000	0.000	0.000	0.000	0.000	0.000
128	A	136	ASN	0	-0.027	-0.019	32.639	0.000	0.000	0.000	0.000	0.000	0.000
129	A	137	GLY	0	-0.018	-0.007	34.660	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	138	ARG	1	0.945	0.984	36.252	-0.022	-0.022	0.000	0.000	0.000	0.000
131	A	139	ARG	1	0.895	0.933	35.267	-0.052	-0.052	0.000	0.000	0.000	0.000
132	A	140	LEU	0	0.044	0.011	30.913	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	141	THR	0	-0.024	-0.008	34.609	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.934	-0.954	37.758	0.032	0.032	0.000	0.000	0.000	0.000
135	A	143	THR	0	-0.100	-0.074	35.814	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	144	GLU	-1	-0.880	-0.953	37.911	0.006	0.006	0.000	0.000	0.000	0.000
137	A	145	PHE	0	-0.037	-0.030	31.836	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	146	ALA	0	-0.001	0.009	34.959	0.001	0.001	0.000	0.000	0.000	0.000
139	A	147	SER	0	-0.051	-0.023	37.041	0.001	0.001	0.000	0.000	0.000	0.000
140	A	148	ASP	-1	-0.873	-0.926	38.086	0.010	0.010	0.000	0.000	0.000	0.000
141	A	149	PRO	0	-0.078	-0.049	37.392	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	150	LYS	1	0.899	0.937	35.239	0.003	0.003	0.000	0.000	0.000	0.000
143	A	151	THR	0	0.017	0.001	32.001	0.000	0.000	0.000	0.000	0.000	0.000
144	A	152	PRO	0	0.008	0.031	34.530	0.001	0.001	0.000	0.000	0.000	0.000
145	A	153	VAL	0	0.006	0.008	32.635	0.003	0.003	0.000	0.000	0.000	0.000
146	A	154	THR	0	0.017	0.008	35.193	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	155	SER	0	0.017	-0.010	34.476	0.001	0.001	0.000	0.000	0.000	0.000
148	A	156	ALA	0	0.024	0.017	33.012	0.000	0.000	0.000	0.000	0.000	0.000
149	A	157	SER	0	0.010	0.022	31.612	0.006	0.006	0.000	0.000	0.000	0.000
150	A	158	ILE	0	0.072	0.023	25.348	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	159	ALA	0	0.045	0.021	28.926	0.002	0.002	0.000	0.000	0.000	0.000
152	A	160	ALA	0	-0.024	-0.015	30.087	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	161	ARG	1	0.781	0.880	29.924	-0.059	-0.059	0.000	0.000	0.000	0.000
154	A	162	LEU	0	-0.031	-0.013	24.910	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	163	ALA	0	0.028	0.010	28.943	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	164	GLU	-1	-0.908	-0.930	31.876	0.050	0.050	0.000	0.000	0.000	0.000
157	A	165	GLN	0	-0.064	-0.053	29.193	0.001	0.001	0.000	0.000	0.000	0.000
158	A	166	THR	0	-0.053	-0.020	26.193	0.002	0.002	0.000	0.000	0.000	0.000
159	A	167	ALA	0	0.021	0.011	29.416	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	168	LEU	0	-0.039	-0.012	23.729	0.003	0.003	0.000	0.000	0.000	0.000
161	A	169	PRO	0	0.020	0.023	26.990	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	170	VAL	0	0.017	-0.007	26.406	0.017	0.017	0.000	0.000	0.000	0.000
163	A	171	ALA	0	0.010	0.010	26.484	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	172	GLU	-1	-0.899	-0.942	26.472	0.118	0.118	0.000	0.000	0.000	0.000
165	A	173	ILE	0	-0.012	0.006	23.200	0.001	0.001	0.000	0.000	0.000	0.000
166	A	174	HIS	0	0.010	-0.019	26.512	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	175	LEU	0	-0.010	-0.015	26.285	0.008	0.008	0.000	0.000	0.000	0.000
168	A	176	ASP	-1	-0.917	-0.963	27.581	0.098	0.098	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.877	-0.932	27.021	0.156	0.156	0.000	0.000	0.000	0.000
170	A	178	VAL	0	-0.028	-0.020	22.251	0.015	0.015	0.000	0.000	0.000	0.000
171	A	179	ARG	1	0.839	0.874	23.403	-0.088	-0.088	0.000	0.000	0.000	0.000
172	A	180	GLN	0	-0.022	0.023	25.379	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	181	ALA	0	0.020	-0.002	23.345	0.016	0.016	0.000	0.000	0.000	0.000
174	A	182	ASN	0	-0.035	-0.021	22.391	0.018	0.018	0.000	0.000	0.000	0.000
175	A	183	LEU	0	0.047	0.038	19.728	0.009	0.009	0.000	0.000	0.000	0.000
176	A	184	ALA	0	0.056	0.018	18.011	0.005	0.005	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.001	0.003	19.642	0.018	0.018	0.000	0.000	0.000	0.000
178	A	186	ARG	1	0.860	0.923	22.576	-0.173	-0.173	0.000	0.000	0.000	0.000
179	A	187	LEU	0	0.003	-0.008	17.929	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	188	GLN	0	-0.027	-0.025	18.920	0.047	0.047	0.000	0.000	0.000	0.000
181	A	189	GLN	0	-0.055	-0.033	21.128	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	190	LEU	0	-0.009	-0.006	23.623	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	191	ALA	0	-0.014	-0.020	20.492	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	192	ASP	-1	-0.900	-0.938	22.503	0.250	0.250	0.000	0.000	0.000	0.000
185	A	193	GLU	-1	-0.948	-0.960	24.710	0.147	0.147	0.000	0.000	0.000	0.000
186	A	194	GLY	0	-0.023	-0.003	25.725	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	195	THR	0	-0.044	-0.023	24.531	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	196	ARG	1	0.826	0.907	20.021	-0.234	-0.234	0.000	0.000	0.000	0.000
189	A	197	LEU	0	-0.022	-0.009	21.422	0.028	0.028	0.000	0.000	0.000	0.000
190	A	198	ILE	0	0.038	0.017	20.690	-0.020	-0.020	0.000	0.000	0.000	0.000
191	A	199	ILE	0	-0.013	0.001	21.937	0.014	0.014	0.000	0.000	0.000	0.000
192	A	200	LEU	0	-0.004	0.001	19.884	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	201	ASP	-1	-0.736	-0.870	23.757	0.098	0.098	0.000	0.000	0.000	0.000
194	A	202	THR	0	-0.105	-0.074	22.340	0.018	0.018	0.000	0.000	0.000	0.000
195	A	203	ASP	-1	-0.875	-0.929	24.821	0.055	0.055	0.000	0.000	0.000	0.000
196	A	204	VAL	0	0.010	-0.006	24.530	-0.012	-0.012	0.000	0.000	0.000	0.000
197	A	205	GLN	0	0.023	-0.005	17.463	0.009	0.009	0.000	0.000	0.000	0.000
198	A	206	ASP	-1	-0.892	-0.951	19.820	0.098	0.098	0.000	0.000	0.000	0.000
199	A	207	ASP	-1	-0.742	-0.838	20.384	0.132	0.132	0.000	0.000	0.000	0.000
200	A	208	LEU	0	-0.005	0.000	17.457	0.026	0.026	0.000	0.000	0.000	0.000
201	A	209	THR	0	0.003	-0.001	15.493	0.040	0.040	0.000	0.000	0.000	0.000
202	A	210	HIS	0	-0.049	-0.009	15.708	0.057	0.057	0.000	0.000	0.000	0.000
203	A	211	ILE	0	0.013	0.007	16.463	0.040	0.040	0.000	0.000	0.000	0.000
204	A	212	VAL	0	0.004	-0.001	10.989	0.070	0.070	0.000	0.000	0.000	0.000
205	A	213	ASN	0	-0.023	-0.023	12.497	0.153	0.153	0.000	0.000	0.000	0.000
206	A	214	ALA	0	-0.017	-0.004	14.164	0.047	0.047	0.000	0.000	0.000	0.000
207	A	215	ALA	0	0.016	0.001	12.523	0.032	0.032	0.000	0.000	0.000	0.000
208	A	216	ARG	1	0.859	0.929	6.375	-0.662	-0.662	0.000	0.000	0.000	0.000
209	A	217	ALA	0	-0.042	-0.003	11.247	0.046	0.046	0.000	0.000	0.000	0.000
210	A	218	LEU	0	-0.025	0.005	13.395	-0.084	-0.084	0.000	0.000	0.000	0.000
211	A	219	PRO	0	-0.036	-0.011	12.623	0.110	0.110	0.000	0.000	0.000	0.000
212	A	220	PHE	0	0.006	-0.007	11.763	0.025	0.025	0.000	0.000	0.000	0.000
213	A	221	ARG	1	0.961	0.979	3.424	-5.920	-5.352	0.022	-0.307	-0.283	0.003
214	A	222	PRO	0	0.001	0.015	10.531	-0.078	-0.078	0.000	0.000	0.000	0.000
215	A	223	LEU	0	0.000	0.008	12.158	0.102	0.102	0.000	0.000	0.000	0.000
216	A	224	LEU	0	0.004	0.010	10.765	-0.055	-0.055	0.000	0.000	0.000	0.000
217	A	225	VAL	0	0.028	0.007	14.550	-0.047	-0.047	0.000	0.000	0.000	0.000
218	A	226	GLY	0	0.062	0.019	17.674	0.001	0.001	0.000	0.000	0.000	0.000
219	A	227	SER	0	-0.021	-0.008	18.841	-0.024	-0.024	0.000	0.000	0.000	0.000
220	A	228	ALA	0	0.011	-0.005	18.065	0.011	0.011	0.000	0.000	0.000	0.000
221	A	229	GLY	0	0.094	0.050	17.616	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	230	LEU	0	0.027	0.027	14.538	0.004	0.004	0.000	0.000	0.000	0.000
223	A	231	SER	0	0.010	-0.010	13.419	0.031	0.031	0.000	0.000	0.000	0.000
224	A	232	ASP	-1	-0.907	-0.946	12.763	-0.071	-0.071	0.000	0.000	0.000	0.000
225	A	233	ALA	0	-0.047	-0.013	13.494	-0.018	-0.018	0.000	0.000	0.000	0.000
226	A	234	LEU	0	-0.004	-0.005	7.614	0.042	0.042	0.000	0.000	0.000	0.000
227	A	235	ALA	0	-0.022	-0.018	8.770	-0.017	-0.017	0.000	0.000	0.000	0.000
228	A	236	THR	0	-0.047	-0.032	9.489	-0.085	-0.085	0.000	0.000	0.000	0.000
229	A	237	ALA	0	0.005	0.003	9.236	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	238	GLN	0	-0.102	-0.056	2.363	0.739	1.090	0.708	-0.496	-0.562	-0.001
231	A	239	ASP	-1	-0.979	-0.964	5.948	-0.216	-0.216	0.000	0.000	0.000	0.000
232	A	240	PHE	0	0.006	0.004	5.015	-0.052	-0.052	0.000	0.000	0.000	0.000
233	A	241	THR	0	-0.020	-0.018	8.437	0.125	0.125	0.000	0.000	0.000	0.000
234	A	242	ARG	1	0.917	0.990	10.943	0.206	0.206	0.000	0.000	0.000	0.000
235	A	243	LYS	1	0.905	0.935	13.749	0.350	0.350	0.000	0.000	0.000	0.000
236	A	244	THR	0	0.000	0.015	15.688	-0.023	-0.023	0.000	0.000	0.000	0.000
237	A	245	GLU	-1	-0.855	-0.912	18.898	-0.202	-0.202	0.000	0.000	0.000	0.000
238	A	246	LYS	1	0.858	0.905	20.487	0.199	0.199	0.000	0.000	0.000	0.000
239	A	247	PRO	0	0.002	0.026	21.658	0.008	0.008	0.000	0.000	0.000	0.000
240	A	248	LEU	0	-0.004	-0.007	24.160	0.011	0.011	0.000	0.000	0.000	0.000
241	A	249	LEU	0	0.029	0.028	26.998	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	250	ALA	0	-0.028	-0.023	29.710	0.005	0.005	0.000	0.000	0.000	0.000
243	A	251	VAL	0	0.015	0.013	31.714	0.001	0.001	0.000	0.000	0.000	0.000
244	A	252	VAL	0	-0.026	-0.035	33.908	0.003	0.003	0.000	0.000	0.000	0.000
245	A	253	GLY	0	0.058	0.026	36.590	0.001	0.001	0.000	0.000	0.000	0.000
246	A	254	SER	0	-0.067	-0.024	39.064	0.004	0.004	0.000	0.000	0.000	0.000
247	A	255	MET	0	0.038	0.022	39.149	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	256	SER	0	-0.047	-0.024	40.342	0.002	0.002	0.000	0.000	0.000	0.000
249	A	257	ASP	-1	-0.786	-0.897	39.162	-0.023	-0.023	0.000	0.000	0.000	0.000
250	A	258	ILE	0	0.010	0.009	36.326	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	259	ALA	0	0.013	0.013	35.635	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	260	GLN	0	0.032	0.025	34.148	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.862	0.914	32.792	0.019	0.019	0.000	0.000	0.000	0.000
254	A	262	GLN	0	-0.042	-0.014	31.209	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	263	ILE	0	0.009	-0.001	29.737	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	264	ALA	0	-0.060	-0.026	28.337	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	265	ALA	0	0.047	0.019	26.911	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	266	ALA	0	0.008	-0.008	24.836	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	267	ARG	1	0.937	0.967	23.692	0.030	0.030	0.000	0.000	0.000	0.000
260	A	268	LEU	0	-0.064	-0.022	22.534	0.000	0.000	0.000	0.000	0.000	0.000
261	A	269	ARG	1	0.733	0.833	19.446	0.163	0.163	0.000	0.000	0.000	0.000
262	A	270	SER	0	0.035	0.016	14.699	0.000	0.000	0.000	0.000	0.000	0.000
263	A	271	ASP	-1	-0.821	-0.884	16.913	-0.206	-0.206	0.000	0.000	0.000	0.000
264	A	272	VAL	0	-0.049	-0.021	18.657	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	273	THR	0	0.010	0.002	22.155	0.011	0.011	0.000	0.000	0.000	0.000
266	A	274	LEU	0	-0.071	-0.038	24.448	0.002	0.002	0.000	0.000	0.000	0.000
267	A	275	VAL	0	0.030	0.010	28.099	0.001	0.001	0.000	0.000	0.000	0.000
268	A	276	GLU	-1	-0.884	-0.939	30.824	-0.041	-0.041	0.000	0.000	0.000	0.000
269	A	277	ILE	0	-0.032	-0.015	33.828	0.001	0.001	0.000	0.000	0.000	0.000
270	A	278	ASP	-1	-0.784	-0.910	37.303	-0.026	-0.026	0.000	0.000	0.000	0.000
271	A	279	ILE	0	0.004	-0.009	39.931	0.000	0.000	0.000	0.000	0.000	0.000
272	A	280	ASN	0	-0.061	-0.042	43.231	0.002	0.002	0.000	0.000	0.000	0.000
273	A	281	ALA	0	-0.025	-0.010	41.688	0.001	0.001	0.000	0.000	0.000	0.000
274	A	282	LEU	0	-0.030	-0.005	42.039	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	283	PHE	0	-0.032	-0.017	45.177	0.000	0.000	0.000	0.000	0.000	0.000
276	A	284	SER	0	-0.054	-0.002	45.383	0.001	0.001	0.000	0.000	0.000	0.000
277	A	285	PRO	0	0.050	0.000	47.381	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	286	ASP	-1	-0.869	-0.916	43.473	-0.034	-0.034	0.000	0.000	0.000	0.000
279	A	287	SER	0	-0.013	0.005	42.995	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	288	SER	0	0.014	0.004	42.082	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	289	THR	0	0.000	-0.021	39.857	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	290	VAL	0	0.011	0.000	38.152	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	291	MET	0	-0.027	0.005	37.405	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	292	ALA	0	0.007	-0.005	36.907	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	293	SER	0	0.017	0.013	33.400	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	294	GLN	0	0.059	0.045	32.709	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	295	CYS	0	-0.022	-0.006	32.206	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	296	GLU	-1	-0.866	-0.947	29.564	-0.099	-0.099	0.000	0.000	0.000	0.000
289	A	297	ASP	-1	-0.899	-0.948	28.475	-0.080	-0.080	0.000	0.000	0.000	0.000
290	A	298	ALA	0	-0.004	-0.021	27.391	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	299	LEU	0	-0.017	0.000	27.234	-0.011	-0.011	0.000	0.000	0.000	0.000
292	A	300	LYS	1	0.846	0.948	24.219	0.075	0.075	0.000	0.000	0.000	0.000
293	A	301	ALA	0	0.018	0.013	22.923	-0.016	-0.016	0.000	0.000	0.000	0.000
294	A	302	LEU	0	0.001	-0.006	22.277	-0.017	-0.017	0.000	0.000	0.000	0.000
295	A	303	THR	0	-0.037	-0.043	22.968	-0.017	-0.017	0.000	0.000	0.000	0.000
296	A	304	ASN	0	-0.102	-0.039	18.750	-0.036	-0.036	0.000	0.000	0.000	0.000
297	A	305	GLY	0	0.042	0.021	18.009	-0.027	-0.027	0.000	0.000	0.000	0.000
298	A	306	HIS	0	0.006	0.015	17.101	0.002	0.002	0.000	0.000	0.000	0.000
299	A	307	HIS	0	-0.007	-0.014	20.891	0.017	0.017	0.000	0.000	0.000	0.000
300	A	308	CYS	0	-0.027	0.010	23.911	0.007	0.007	0.000	0.000	0.000	0.000
301	A	309	ILE	0	-0.017	-0.017	26.698	0.004	0.004	0.000	0.000	0.000	0.000
302	A	310	ILE	0	0.044	0.027	29.526	0.004	0.004	0.000	0.000	0.000	0.000
303	A	311	ARG	1	0.827	0.897	32.247	0.045	0.045	0.000	0.000	0.000	0.000
304	A	312	THR	0	0.053	0.030	35.132	0.000	0.000	0.000	0.000	0.000	0.000
305	A	313	CYS	0	-0.030	-0.009	37.131	0.000	0.000	0.000	0.000	0.000	0.000
306	A	333	GLN	0	-0.024	-0.032	52.201	0.000	0.000	0.000	0.000	0.000	0.000
307	A	334	GLN	0	0.098	0.052	52.480	0.000	0.000	0.000	0.000	0.000	0.000
308	A	335	LEU	0	-0.009	0.012	47.702	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	336	GLY	0	0.028	0.005	47.131	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	337	GLU	-1	-0.879	-0.939	46.979	-0.030	-0.030	0.000	0.000	0.000	0.000
311	A	338	THR	0	-0.007	-0.012	47.323	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	339	ILE	0	-0.004	-0.008	42.465	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	340	SER	0	-0.052	-0.019	43.207	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	341	HIS	0	-0.010	-0.008	43.844	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	342	TYR	0	-0.005	-0.017	39.235	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	343	LEU	0	0.032	0.014	37.719	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	344	GLY	0	0.007	0.021	39.448	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	345	GLU	-1	-0.821	-0.902	40.950	-0.051	-0.051	0.000	0.000	0.000	0.000
319	A	346	LEU	0	0.016	0.010	35.274	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	347	THR	0	-0.026	-0.038	35.404	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	348	ARG	1	0.805	0.895	36.541	0.050	0.050	0.000	0.000	0.000	0.000
322	A	349	SER	0	-0.035	-0.032	37.676	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	350	ILE	0	0.016	-0.002	31.626	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	351	VAL	0	-0.045	-0.024	33.381	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	352	GLN	0	-0.043	-0.029	34.891	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	353	ALA	0	-0.023	0.010	33.452	0.000	0.000	0.000	0.000	0.000	0.000
327	A	354	LEU	0	-0.053	-0.014	28.536	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	367	LEU	0	-0.018	0.027	24.359	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	368	PRO	0	-0.010	-0.022	27.733	0.007	0.007	0.000	0.000	0.000	0.000
330	A	369	GLY	0	0.008	-0.026	26.924	0.002	0.002	0.000	0.000	0.000	0.000
331	A	370	GLY	0	-0.024	-0.019	27.844	0.004	0.004	0.000	0.000	0.000	0.000
332	A	371	LEU	0	0.002	0.013	30.505	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	372	TYR	0	0.002	0.004	32.257	0.004	0.004	0.000	0.000	0.000	0.000
334	A	373	LEU	0	0.023	0.024	34.048	0.001	0.001	0.000	0.000	0.000	0.000
335	A	374	SER	0	-0.038	-0.024	37.353	0.003	0.003	0.000	0.000	0.000	0.000
336	A	375	GLY	0	0.035	0.015	39.114	0.000	0.000	0.000	0.000	0.000	0.000
337	A	376	GLY	0	0.021	-0.014	41.825	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	377	ASP	-1	-0.845	-0.931	44.590	-0.039	-0.039	0.000	0.000	0.000	0.000
339	A	378	ILE	0	0.005	0.005	39.320	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	379	ALA	0	-0.011	-0.008	41.053	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	380	ILE	0	0.004	0.005	42.026	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	381	ALA	0	0.036	0.034	44.269	0.000	0.000	0.000	0.000	0.000	0.000
343	A	382	VAL	0	0.034	0.004	38.366	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	383	ALA	0	-0.021	-0.009	41.831	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	384	THR	0	-0.032	-0.035	42.764	0.000	0.000	0.000	0.000	0.000	0.000
346	A	385	ALA	0	-0.004	0.014	42.672	0.000	0.000	0.000	0.000	0.000	0.000
347	A	386	LEU	0	-0.049	-0.020	38.144	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	387	GLY	0	0.028	0.010	42.208	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	388	ALA	0	-0.044	-0.018	43.133	0.000	0.000	0.000	0.000	0.000	0.000
350	A	389	THR	0	0.010	0.005	45.118	0.002	0.002	0.000	0.000	0.000	0.000
351	A	390	GLY	0	-0.021	-0.016	46.362	0.003	0.003	0.000	0.000	0.000	0.000
352	A	391	PHE	0	-0.029	-0.004	39.306	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	392	GLN	0	0.025	0.019	42.788	0.000	0.000	0.000	0.000	0.000	0.000
354	A	393	ILE	0	0.009	0.006	41.700	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	394	LYS	1	0.853	0.923	38.586	0.066	0.066	0.000	0.000	0.000	0.000
356	A	395	GLY	0	0.021	0.012	39.024	0.001	0.001	0.000	0.000	0.000	0.000
357	A	396	GLN	0	-0.055	-0.032	38.256	0.002	0.002	0.000	0.000	0.000	0.000
358	A	397	ILE	0	0.029	0.020	31.869	0.000	0.000	0.000	0.000	0.000	0.000
359	A	398	ALA	0	0.081	0.028	32.892	0.003	0.003	0.000	0.000	0.000	0.000
360	A	399	SER	0	-0.043	-0.027	34.852	0.003	0.003	0.000	0.000	0.000	0.000
361	A	400	CYS	0	-0.089	-0.030	37.361	0.003	0.003	0.000	0.000	0.000	0.000
362	A	401	VAL	0	0.021	0.021	34.586	0.001	0.001	0.000	0.000	0.000	0.000
363	A	402	PRO	0	0.007	0.017	37.315	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	403	TRP	0	0.050	0.023	35.512	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	404	GLY	0	0.028	0.001	37.438	0.003	0.003	0.000	0.000	0.000	0.000
366	A	405	TYR	0	0.015	0.016	34.818	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	406	LEU	0	0.028	0.018	39.346	0.005	0.005	0.000	0.000	0.000	0.000
368	A	407	LEU	0	-0.053	-0.024	41.483	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	408	ASN	0	-0.020	-0.031	44.292	0.001	0.001	0.000	0.000	0.000	0.000
370	A	409	SER	0	0.043	0.042	40.612	0.000	0.000	0.000	0.000	0.000	0.000
371	A	410	ILE	0	0.002	-0.012	39.121	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	411	VAL	0	0.027	0.023	35.670	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	412	GLY	0	-0.007	0.013	36.145	-0.005	-0.005	0.000	0.000	0.000	0.000
374	A	413	MET	0	-0.047	-0.031	35.899	0.004	0.004	0.000	0.000	0.000	0.000
375	A	414	THR	0	-0.009	-0.007	31.779	-0.006	-0.006	0.000	0.000	0.000	0.000
376	A	415	PRO	0	-0.038	-0.013	31.255	0.007	0.007	0.000	0.000	0.000	0.000
377	A	416	VAL	0	0.005	0.003	33.618	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	417	MET	0	-0.018	-0.019	31.378	0.002	0.002	0.000	0.000	0.000	0.000
379	A	418	THR	0	-0.025	-0.009	36.108	0.002	0.002	0.000	0.000	0.000	0.000
380	A	419	LYS	1	0.887	0.935	36.303	0.046	0.046	0.000	0.000	0.000	0.000
381	A	420	ALA	0	0.039	0.047	39.440	0.001	0.001	0.000	0.000	0.000	0.000
382	A	421	GLY	0	0.041	0.004	41.413	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	422	GLY	0	-0.007	-0.011	41.333	0.001	0.001	0.000	0.000	0.000	0.000
384	A	423	PHE	0	-0.010	0.002	40.612	0.001	0.001	0.000	0.000	0.000	0.000
385	A	424	GLY	0	0.085	0.045	37.101	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	425	ASN	0	-0.014	-0.018	33.613	0.001	0.001	0.000	0.000	0.000	0.000
387	A	426	GLU	-1	-0.891	-0.958	30.474	-0.031	-0.031	0.000	0.000	0.000	0.000
388	A	427	THR	0	0.029	0.012	28.778	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	428	THR	0	-0.008	0.011	29.807	-0.004	-0.004	0.000	0.000	0.000	0.000
390	A	429	LEU	0	0.016	0.004	28.589	-0.004	-0.004	0.000	0.000	0.000	0.000
391	A	430	LEU	0	0.047	0.021	24.206	-0.008	-0.008	0.000	0.000	0.000	0.000
392	A	431	ASP	-1	-0.869	-0.935	26.328	-0.079	-0.079	0.000	0.000	0.000	0.000
393	A	432	VAL	0	-0.059	-0.037	28.583	-0.006	-0.006	0.000	0.000	0.000	0.000
394	A	433	LEU	0	-0.036	-0.008	23.588	-0.005	-0.005	0.000	0.000	0.000	0.000
395	A	434	ARG	1	0.861	0.913	23.541	0.115	0.115	0.000	0.000	0.000	0.000
396	A	435	PHE	0	0.003	-0.003	25.009	-0.008	-0.008	0.000	0.000	0.000	0.000
397	A	436	ILE	0	-0.021	-0.012	25.255	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	437	GLU	-1	-0.742	-0.858	21.000	-0.185	-0.185	0.000	0.000	0.000	0.000
399	A	438	GLU	-1	-0.833	-0.880	22.852	-0.152	-0.152	0.000	0.000	0.000	0.000
400	A	439	LYS	1	0.749	0.888	22.862	0.199	0.199	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:GLY)