FMO DATABASE

FMODB ID: L7Z59

Calculation Name: 1C3C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1C3C

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X0I0

Base Structure: X-ray

Registration Date: 2023-09-27

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	429
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7290726.926466
FMO2-HF: Nuclear repulsion	7117720.768759
FMO2-HF: Total energy	-173006.157707
FMO2-MP2: Total energy	-173515.436774

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:2:VAL)

Summations of interaction energy for fragment #1(A:2:VAL)

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.
-4.576	1.143	2.661	-2.588	-5.79	0.007

Interaction energy analysis for fragmet #1(A:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.081 / q_NPA : 0.048

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	4	ARG	1	0.881	0.970	2.296	-3.184	-0.449	1.175	-1.311	-2.599	0.007
4	A	5	TYR	0	-0.058	-0.054	2.436	-1.412	1.314	1.486	-1.233	-2.978	0.000
5	A	6	SER	0	-0.012	-0.002	4.850	0.268	0.268	0.000	0.000	0.000	0.000
6	A	7	LEU	0	-0.008	-0.024	6.350	0.498	0.498	0.000	0.000	0.000	0.000
7	A	8	SER	0	-0.015	-0.045	10.117	-0.056	-0.056	0.000	0.000	0.000	0.000
8	A	9	PRO	0	0.019	0.007	12.916	0.025	0.025	0.000	0.000	0.000	0.000
9	A	10	MET	0	0.009	0.066	9.525	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.878	0.915	8.374	1.031	1.031	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.813	-0.888	9.500	-0.891	-0.891	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.012	0.019	12.278	0.082	0.082	0.000	0.000	0.000	0.000
13	A	14	TRP	0	0.044	0.014	8.812	0.149	0.149	0.000	0.000	0.000	0.000
14	A	15	THR	0	0.009	0.019	9.869	-0.044	-0.044	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.731	-0.880	11.663	-0.346	-0.346	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.868	-0.915	14.106	-0.358	-0.358	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.022	-0.008	14.368	0.061	0.061	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.842	0.923	14.727	0.414	0.414	0.000	0.000	0.000	0.000
19	A	20	TYR	0	0.026	0.013	16.613	0.040	0.040	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.863	0.918	17.255	0.485	0.485	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.895	0.956	14.057	0.543	0.543	0.000	0.000	0.000	0.000
22	A	23	TRP	0	-0.022	-0.026	18.463	0.028	0.028	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.015	0.009	22.685	0.023	0.023	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.924	-0.968	22.510	-0.256	-0.256	0.000	0.000	0.000	0.000
25	A	26	VAL	0	-0.005	-0.005	24.073	0.017	0.017	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.778	-0.888	26.676	-0.122	-0.122	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.029	-0.014	28.770	0.013	0.013	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.031	-0.001	29.671	0.010	0.010	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.049	0.013	30.581	0.011	0.011	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.009	-0.013	32.960	0.006	0.006	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.831	0.916	34.350	0.121	0.121	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.002	0.013	35.456	0.007	0.007	0.000	0.000	0.000	0.000
33	A	34	TYR	0	0.046	-0.012	35.716	0.008	0.008	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.788	-0.860	38.873	-0.088	-0.088	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.852	-0.879	39.133	-0.090	-0.090	0.000	0.000	0.000	0.000
36	A	37	LEU	0	-0.006	0.000	40.216	0.004	0.004	0.000	0.000	0.000	0.000
37	A	38	GLY	0	-0.072	-0.022	43.353	0.004	0.004	0.000	0.000	0.000	0.000
38	A	39	MET	0	-0.044	-0.023	41.893	0.002	0.002	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.005	0.011	38.366	0.000	0.000	0.000	0.000	0.000	0.000
40	A	41	PRO	0	-0.016	-0.005	42.702	0.000	0.000	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.885	0.918	42.658	0.070	0.070	0.000	0.000	0.000	0.000
42	A	43	GLY	0	-0.011	-0.016	41.735	0.002	0.002	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.007	0.000	37.420	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	45	THR	0	0.002	-0.017	34.351	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.842	-0.901	35.187	-0.131	-0.131	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.809	0.881	36.171	0.082	0.082	0.000	0.000	0.000	0.000
47	A	48	ILE	0	0.020	0.013	31.878	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.881	0.930	31.320	0.132	0.132	0.000	0.000	0.000	0.000
49	A	50	ASN	0	-0.096	-0.051	31.649	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	51	ASN	0	-0.026	-0.008	33.326	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	52	ALA	0	-0.010	0.007	28.851	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.869	0.923	27.236	0.151	0.151	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.014	-0.019	20.443	0.002	0.002	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.846	-0.919	23.324	-0.217	-0.217	0.000	0.000	0.000	0.000
55	A	56	VAL	0	0.001	-0.016	16.832	0.004	0.004	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.841	-0.910	20.294	-0.194	-0.194	0.000	0.000	0.000	0.000
57	A	58	LEU	0	0.007	0.013	21.800	0.018	0.018	0.000	0.000	0.000	0.000
58	A	59	PHE	0	-0.014	-0.020	21.199	0.012	0.012	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.845	0.923	15.846	0.310	0.310	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.804	0.903	21.102	0.184	0.184	0.000	0.000	0.000	0.000
61	A	62	ILE	0	-0.029	-0.003	24.378	0.018	0.018	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.853	-0.939	18.912	-0.204	-0.204	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.854	-0.910	22.374	-0.125	-0.125	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.775	0.886	24.446	0.107	0.107	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.049	-0.041	25.957	0.009	0.009	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.044	-0.015	23.652	0.012	0.012	0.000	0.000	0.000	0.000
67	A	68	HIS	0	-0.058	-0.042	23.522	0.009	0.009	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.832	-0.918	18.808	-0.186	-0.186	0.000	0.000	0.000	0.000
69	A	70	VAL	0	-0.014	-0.015	21.743	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.001	0.002	23.875	0.000	0.000	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.023	0.021	23.770	0.003	0.003	0.000	0.000	0.000	0.000
72	A	73	PHE	0	0.023	0.001	22.918	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.016	-0.009	24.944	0.002	0.002	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.805	-0.893	28.373	-0.094	-0.094	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.020	0.007	27.381	0.004	0.004	0.000	0.000	0.000	0.000
76	A	77	ILE	0	0.001	0.006	26.221	0.002	0.002	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.019	0.017	29.426	0.006	0.006	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.113	-0.070	30.924	0.007	0.007	0.000	0.000	0.000	0.000
79	A	80	MET	0	-0.037	-0.009	27.210	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.021	-0.007	32.566	0.002	0.002	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.016	0.019	35.376	0.005	0.005	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.830	-0.929	38.374	-0.068	-0.068	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.783	-0.860	37.569	-0.088	-0.088	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.026	-0.018	35.534	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.843	0.921	36.348	0.070	0.070	0.000	0.000	0.000	0.000
86	A	87	PHE	0	-0.035	-0.031	37.896	0.004	0.004	0.000	0.000	0.000	0.000
87	A	88	PHE	0	0.015	0.016	28.402	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	89	HIS	1	0.833	0.916	28.335	0.121	0.121	0.000	0.000	0.000	0.000
89	A	90	TYR	0	-0.010	0.003	32.151	0.006	0.006	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.063	0.032	35.597	0.000	0.000	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.049	-0.012	29.831	0.002	0.002	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.028	-0.015	28.662	0.002	0.002	0.000	0.000	0.000	0.000
93	A	94	SER	0	0.013	-0.009	24.898	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	95	SER	0	0.073	0.029	23.577	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.732	-0.832	24.991	-0.102	-0.102	0.000	0.000	0.000	0.000
96	A	97	VAL	0	0.016	0.014	23.128	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	98	LEU	0	-0.043	-0.021	19.390	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.767	-0.873	20.327	-0.149	-0.149	0.000	0.000	0.000	0.000
99	A	100	THR	0	0.041	0.030	21.936	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	101	ALA	0	-0.017	-0.006	19.794	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	102	ASN	0	-0.008	-0.022	16.317	-0.080	-0.080	0.000	0.000	0.000	0.000
102	A	103	SER	0	0.006	0.001	18.095	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.004	0.005	20.270	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	105	ALA	0	-0.053	-0.013	15.037	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	106	LEU	0	0.014	-0.001	14.232	-0.046	-0.046	0.000	0.000	0.000	0.000
106	A	107	VAL	0	0.047	0.040	16.843	0.003	0.003	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.872	-0.920	17.484	-0.318	-0.318	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.013	-0.016	13.370	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.048	0.015	15.174	0.004	0.004	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.900	0.935	17.670	0.278	0.278	0.000	0.000	0.000	0.000
111	A	112	ILE	0	-0.034	-0.008	14.521	0.006	0.006	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.019	-0.013	12.513	0.013	0.013	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.025	-0.002	16.416	0.038	0.038	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.796	-0.892	20.165	-0.165	-0.165	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.018	-0.008	16.647	0.007	0.007	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.015	-0.023	18.867	0.032	0.032	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.854	0.913	20.178	0.193	0.193	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.895	-0.940	21.363	-0.191	-0.191	0.000	0.000	0.000	0.000
119	A	120	PHE	0	-0.025	-0.017	19.079	0.025	0.025	0.000	0.000	0.000	0.000
120	A	121	CYS	0	-0.085	-0.053	21.775	0.026	0.026	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-0.876	-0.929	25.011	-0.088	-0.088	0.000	0.000	0.000	0.000
122	A	123	VAL	0	-0.055	-0.027	23.144	0.012	0.012	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.047	-0.028	22.491	0.016	0.016	0.000	0.000	0.000	0.000
124	A	125	TRP	0	0.015	0.017	26.267	0.012	0.012	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.851	-0.895	28.757	-0.050	-0.050	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.028	-0.016	26.457	0.007	0.007	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.027	-0.021	29.521	0.007	0.007	0.000	0.000	0.000	0.000
128	A	129	ASN	0	-0.028	-0.045	31.291	0.008	0.008	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.811	0.911	29.530	0.035	0.035	0.000	0.000	0.000	0.000
130	A	131	TYR	0	-0.001	-0.003	30.011	0.002	0.002	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.882	0.957	34.583	0.019	0.019	0.000	0.000	0.000	0.000
132	A	133	HIS	0	-0.025	-0.032	36.593	0.002	0.002	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.033	-0.027	34.962	0.001	0.001	0.000	0.000	0.000	0.000
134	A	135	PRO	0	-0.015	-0.001	36.763	0.002	0.002	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.001	-0.006	33.397	0.003	0.003	0.000	0.000	0.000	0.000
136	A	137	ILE	0	-0.005	0.009	34.989	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.005	0.002	34.384	0.003	0.003	0.000	0.000	0.000	0.000
138	A	139	ARG	1	0.779	0.860	31.115	-0.059	-0.059	0.000	0.000	0.000	0.000
139	A	140	THR	0	0.037	0.021	32.688	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	HIS	0	0.014	-0.007	31.943	0.004	0.004	0.000	0.000	0.000	0.000
141	A	142	GLY	0	-0.001	0.012	31.018	0.004	0.004	0.000	0.000	0.000	0.000
142	A	143	VAL	0	-0.018	-0.011	31.678	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	HIS	0	-0.029	-0.017	35.075	0.001	0.001	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.009	0.018	37.264	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.841	-0.912	38.795	0.026	0.026	0.000	0.000	0.000	0.000
146	A	147	PRO	0	0.017	0.000	38.645	0.002	0.002	0.000	0.000	0.000	0.000
147	A	148	THR	0	0.004	0.000	35.192	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	149	SER	0	0.009	-0.012	36.463	0.001	0.001	0.000	0.000	0.000	0.000
149	A	150	PHE	0	0.022	-0.010	27.543	0.002	0.002	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.065	0.042	31.492	0.000	0.000	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.002	-0.009	32.214	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.825	0.918	28.258	-0.049	-0.049	0.000	0.000	0.000	0.000
153	A	154	VAL	0	-0.009	-0.003	26.633	0.001	0.001	0.000	0.000	0.000	0.000
154	A	155	LEU	0	0.006	0.012	27.890	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.014	0.010	29.260	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	157	TRP	0	-0.025	-0.027	23.917	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	158	TYR	0	0.078	0.044	24.979	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	159	SER	0	-0.023	-0.006	26.937	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.844	-0.907	22.978	0.014	0.014	0.000	0.000	0.000	0.000
160	A	161	MET	0	0.014	0.025	19.480	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.982	0.982	23.626	0.052	0.052	0.000	0.000	0.000	0.000
162	A	163	ARG	1	0.831	0.917	26.200	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	ASN	0	0.008	-0.002	21.103	0.002	0.002	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.028	0.025	22.552	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	166	GLN	0	-0.002	0.011	24.066	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	167	ARG	1	0.871	0.925	23.066	0.022	0.022	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.014	0.023	18.211	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	169	GLU	-1	-0.864	-0.947	21.653	-0.126	-0.126	0.000	0.000	0.000	0.000
169	A	170	ARG	1	0.944	0.969	24.570	0.062	0.062	0.000	0.000	0.000	0.000
170	A	171	ALA	0	-0.001	0.004	20.301	0.001	0.001	0.000	0.000	0.000	0.000
171	A	172	ILE	0	0.000	-0.005	20.425	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.922	-0.950	22.279	-0.099	-0.099	0.000	0.000	0.000	0.000
173	A	174	GLU	-1	-0.891	-0.955	23.652	-0.072	-0.072	0.000	0.000	0.000	0.000
174	A	175	VAL	0	-0.007	0.005	19.405	0.004	0.004	0.000	0.000	0.000	0.000
175	A	176	SER	0	-0.073	-0.052	22.554	-0.017	-0.017	0.000	0.000	0.000	0.000
176	A	177	TYR	0	-0.016	-0.013	24.777	0.011	0.011	0.000	0.000	0.000	0.000
177	A	178	GLY	0	0.032	0.032	24.986	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.753	0.886	26.659	0.099	0.099	0.000	0.000	0.000	0.000
179	A	180	ILE	0	-0.062	-0.052	28.479	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	181	SER	0	0.072	0.026	31.191	0.003	0.003	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.034	0.017	32.098	0.007	0.007	0.000	0.000	0.000	0.000
182	A	183	ALA	0	-0.077	-0.046	32.153	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	VAL	0	0.019	-0.010	32.164	0.001	0.001	0.000	0.000	0.000	0.000
184	A	185	GLY	0	0.004	0.010	33.269	0.003	0.003	0.000	0.000	0.000	0.000
185	A	186	ASN	0	-0.023	-0.011	33.892	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	187	TYR	0	-0.032	-0.049	34.539	0.004	0.004	0.000	0.000	0.000	0.000
187	A	188	ALA	0	-0.069	-0.012	38.145	0.001	0.001	0.000	0.000	0.000	0.000
188	A	189	ASN	0	-0.039	-0.028	36.151	0.004	0.004	0.000	0.000	0.000	0.000
189	A	190	VAL	0	0.002	0.005	34.031	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	191	PRO	0	0.018	0.016	37.524	0.001	0.001	0.000	0.000	0.000	0.000
191	A	192	PRO	0	0.079	0.041	37.385	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.846	-0.937	37.660	-0.065	-0.065	0.000	0.000	0.000	0.000
193	A	194	VAL	0	-0.047	-0.035	35.273	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.759	-0.844	32.205	-0.093	-0.093	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.961	-0.972	33.399	-0.078	-0.078	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.864	0.919	34.806	0.080	0.080	0.000	0.000	0.000	0.000
197	A	198	ALA	0	0.014	0.013	31.773	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.020	-0.005	28.019	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.029	-0.011	30.065	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	201	TYR	0	-0.098	-0.092	31.538	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.031	-0.010	26.133	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	203	GLY	0	-0.033	0.005	26.545	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.081	-0.037	23.889	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	205	LYS	1	0.862	0.936	28.045	0.122	0.122	0.000	0.000	0.000	0.000
205	A	206	PRO	0	0.068	0.026	29.399	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.801	-0.885	27.855	-0.077	-0.077	0.000	0.000	0.000	0.000
207	A	208	PRO	0	-0.049	-0.013	30.742	0.003	0.003	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.036	0.006	33.172	0.004	0.004	0.000	0.000	0.000	0.000
209	A	210	SER	0	-0.012	0.016	30.028	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	211	THR	0	0.064	0.042	29.766	0.002	0.002	0.000	0.000	0.000	0.000
211	A	212	GLN	0	-0.020	-0.003	27.900	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	213	VAL	0	-0.061	-0.037	24.614	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	214	VAL	0	-0.003	-0.002	24.010	0.007	0.007	0.000	0.000	0.000	0.000
214	A	215	PRO	0	0.001	0.009	24.664	0.001	0.001	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.781	0.820	19.400	0.094	0.094	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.890	-0.943	22.083	-0.039	-0.039	0.000	0.000	0.000	0.000
217	A	218	ARG	1	0.813	0.882	23.136	0.082	0.082	0.000	0.000	0.000	0.000
218	A	219	HIS	0	0.037	0.006	17.970	0.005	0.005	0.000	0.000	0.000	0.000
219	A	220	ALA	0	0.044	0.030	18.327	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	221	PHE	0	0.011	0.031	19.904	0.010	0.010	0.000	0.000	0.000	0.000
221	A	222	TYR	0	-0.035	-0.029	14.578	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	223	LEU	0	0.001	-0.014	13.082	-0.017	-0.017	0.000	0.000	0.000	0.000
223	A	224	SER	0	-0.004	-0.017	16.298	0.031	0.031	0.000	0.000	0.000	0.000
224	A	225	THR	0	-0.070	-0.035	18.942	0.016	0.016	0.000	0.000	0.000	0.000
225	A	226	LEU	0	-0.011	-0.015	12.569	0.002	0.002	0.000	0.000	0.000	0.000
226	A	227	ALA	0	0.016	0.020	14.987	0.009	0.009	0.000	0.000	0.000	0.000
227	A	228	ILE	0	-0.032	-0.010	15.948	0.027	0.027	0.000	0.000	0.000	0.000
228	A	229	VAL	0	-0.022	-0.017	16.742	0.012	0.012	0.000	0.000	0.000	0.000
229	A	230	ALA	0	0.023	0.009	13.280	0.009	0.009	0.000	0.000	0.000	0.000
230	A	231	ALA	0	0.035	0.020	15.120	0.032	0.032	0.000	0.000	0.000	0.000
231	A	232	GLY	0	-0.008	0.002	17.699	0.010	0.010	0.000	0.000	0.000	0.000
232	A	233	ILE	0	0.001	-0.010	14.640	0.006	0.006	0.000	0.000	0.000	0.000
233	A	234	GLU	-1	-0.820	-0.862	15.722	0.257	0.257	0.000	0.000	0.000	0.000
234	A	235	ARG	1	0.845	0.915	17.030	-0.029	-0.029	0.000	0.000	0.000	0.000
235	A	236	ILE	0	-0.003	0.002	19.590	0.003	0.003	0.000	0.000	0.000	0.000
236	A	237	ALA	0	-0.003	-0.001	16.403	0.004	0.004	0.000	0.000	0.000	0.000
237	A	238	VAL	0	-0.008	-0.019	18.423	0.015	0.015	0.000	0.000	0.000	0.000
238	A	239	GLU	-1	-0.838	-0.894	20.287	0.070	0.070	0.000	0.000	0.000	0.000
239	A	240	ILE	0	0.025	-0.003	20.381	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	241	ARG	1	0.821	0.896	16.781	-0.254	-0.254	0.000	0.000	0.000	0.000
241	A	242	HIS	0	-0.007	-0.004	21.094	0.002	0.002	0.000	0.000	0.000	0.000
242	A	243	LEU	0	-0.035	-0.017	24.574	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	244	GLN	0	0.018	0.015	21.062	-0.012	-0.012	0.000	0.000	0.000	0.000
244	A	245	ARG	1	0.822	0.893	24.754	-0.122	-0.122	0.000	0.000	0.000	0.000
245	A	246	THR	0	0.041	0.001	25.824	-0.009	-0.009	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.785	-0.871	28.561	0.105	0.105	0.000	0.000	0.000	0.000
247	A	248	VAL	0	-0.050	0.001	28.697	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	249	LEU	0	-0.041	-0.025	27.715	-0.010	-0.010	0.000	0.000	0.000	0.000
249	A	250	GLU	-1	-0.728	-0.828	28.842	0.046	0.046	0.000	0.000	0.000	0.000
250	A	251	VAL	0	0.010	0.010	24.350	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	252	GLU	-1	-0.829	-0.907	23.808	0.067	0.067	0.000	0.000	0.000	0.000
252	A	253	GLU	-1	-0.733	-0.838	16.713	0.144	0.144	0.000	0.000	0.000	0.000
253	A	254	PRO	0	0.028	0.008	19.271	0.004	0.004	0.000	0.000	0.000	0.000
254	A	255	PHE	0	-0.023	-0.027	18.618	0.019	0.019	0.000	0.000	0.000	0.000
255	A	256	ARG	1	0.852	0.907	18.607	-0.070	-0.070	0.000	0.000	0.000	0.000
256	A	257	LYS	1	1.055	1.050	19.545	0.035	0.035	0.000	0.000	0.000	0.000
257	A	258	GLY	0	0.005	-0.009	22.988	0.012	0.012	0.000	0.000	0.000	0.000
258	A	259	GLN	0	0.049	0.021	24.670	0.006	0.006	0.000	0.000	0.000	0.000
259	A	260	ARG	1	0.966	0.975	27.192	0.004	0.004	0.000	0.000	0.000	0.000
260	A	261	GLY	0	0.025	0.017	30.284	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	262	SER	0	-0.016	0.007	28.250	0.006	0.006	0.000	0.000	0.000	0.000
262	A	263	SER	0	0.030	0.015	27.735	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	264	ALA	0	-0.016	-0.007	24.460	0.005	0.005	0.000	0.000	0.000	0.000
264	A	265	MET	0	0.018	0.007	26.138	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	266	PRO	0	0.017	0.004	26.637	0.007	0.007	0.000	0.000	0.000	0.000
266	A	267	HIS	0	0.059	0.021	28.216	0.000	0.000	0.000	0.000	0.000	0.000
267	A	268	LYS	1	0.908	0.957	23.967	-0.124	-0.124	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.825	0.932	22.448	-0.055	-0.055	0.000	0.000	0.000	0.000
269	A	270	ASN	0	0.049	0.031	18.651	-0.016	-0.016	0.000	0.000	0.000	0.000
270	A	271	PRO	0	0.052	0.048	18.388	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	272	ILE	0	0.020	-0.013	12.431	0.025	0.025	0.000	0.000	0.000	0.000
272	A	273	THR	0	-0.060	-0.045	12.628	0.066	0.066	0.000	0.000	0.000	0.000
273	A	274	CYS	0	-0.019	-0.002	12.879	0.010	0.010	0.000	0.000	0.000	0.000
274	A	275	GLU	-1	-0.860	-0.923	13.669	0.318	0.318	0.000	0.000	0.000	0.000
275	A	276	ARG	1	0.879	0.944	7.423	-0.325	-0.325	0.000	0.000	0.000	0.000
276	A	277	LEU	0	0.009	0.004	9.768	0.064	0.064	0.000	0.000	0.000	0.000
277	A	278	THR	0	-0.023	-0.020	11.941	-0.019	-0.019	0.000	0.000	0.000	0.000
278	A	279	GLY	0	-0.045	-0.023	9.840	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	280	LEU	0	0.009	-0.001	5.353	0.075	0.075	0.000	0.000	0.000	0.000
280	A	281	SER	0	0.026	-0.010	8.743	-0.066	-0.066	0.000	0.000	0.000	0.000
281	A	282	ARG	1	0.915	0.957	10.695	-0.490	-0.490	0.000	0.000	0.000	0.000
282	A	283	MET	0	0.007	0.019	5.422	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	284	MET	0	-0.048	-0.001	8.991	-0.097	-0.097	0.000	0.000	0.000	0.000
284	A	285	ARG	1	0.826	0.873	11.184	-0.280	-0.280	0.000	0.000	0.000	0.000
285	A	286	ALA	0	-0.021	-0.006	10.615	-0.025	-0.025	0.000	0.000	0.000	0.000
286	A	287	TYR	0	0.053	0.019	5.792	0.123	0.123	0.000	0.000	0.000	0.000
287	A	288	VAL	0	-0.008	0.005	12.394	-0.052	-0.052	0.000	0.000	0.000	0.000
288	A	289	ASP	-1	-0.882	-0.932	16.142	0.158	0.158	0.000	0.000	0.000	0.000
289	A	290	PRO	0	0.011	0.013	13.413	-0.022	-0.022	0.000	0.000	0.000	0.000
290	A	291	SER	0	-0.029	-0.041	15.216	-0.044	-0.044	0.000	0.000	0.000	0.000
291	A	292	LEU	0	-0.037	-0.033	17.492	-0.024	-0.024	0.000	0.000	0.000	0.000
292	A	293	GLU	-1	-0.954	-0.972	19.168	0.135	0.135	0.000	0.000	0.000	0.000
293	A	294	ASN	0	-0.047	-0.024	17.076	0.010	0.010	0.000	0.000	0.000	0.000
294	A	295	ILE	0	-0.032	-0.014	21.119	-0.016	-0.016	0.000	0.000	0.000	0.000
295	A	296	ALA	0	-0.039	-0.001	24.248	-0.008	-0.008	0.000	0.000	0.000	0.000
296	A	297	LEU	0	-0.035	-0.014	23.022	0.004	0.004	0.000	0.000	0.000	0.000
297	A	298	TRP	0	-0.066	-0.039	26.807	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	299	HIS	0	-0.004	-0.006	29.950	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	300	GLU	-1	-0.889	-0.951	31.426	-0.025	-0.025	0.000	0.000	0.000	0.000
300	A	301	ARG	1	0.803	0.881	23.010	0.057	0.057	0.000	0.000	0.000	0.000
301	A	302	ASP	-1	-0.748	-0.839	24.624	0.012	0.012	0.000	0.000	0.000	0.000
302	A	303	ILE	0	0.000	-0.020	20.976	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	304	SER	0	-0.041	-0.042	20.680	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	305	HIS	0	0.049	0.020	18.803	0.018	0.018	0.000	0.000	0.000	0.000
305	A	306	SER	0	-0.012	0.012	17.144	-0.015	-0.015	0.000	0.000	0.000	0.000
306	A	307	SER	0	-0.038	-0.030	14.907	-0.016	-0.016	0.000	0.000	0.000	0.000
307	A	308	VAL	0	0.077	0.045	13.312	0.017	0.017	0.000	0.000	0.000	0.000
308	A	309	GLU	-1	-0.763	-0.859	12.481	-0.096	-0.096	0.000	0.000	0.000	0.000
309	A	310	ARG	1	0.882	0.939	11.068	0.086	0.086	0.000	0.000	0.000	0.000
310	A	311	TYR	0	-0.020	0.006	7.118	-0.193	-0.193	0.000	0.000	0.000	0.000
311	A	312	VAL	0	0.029	0.009	7.932	-0.145	-0.145	0.000	0.000	0.000	0.000
312	A	313	PHE	0	0.004	0.012	9.727	-0.094	-0.094	0.000	0.000	0.000	0.000
313	A	314	PRO	0	0.043	0.026	6.919	-0.089	-0.089	0.000	0.000	0.000	0.000
314	A	315	ASP	-1	-0.873	-0.924	4.182	-0.896	-0.638	0.000	-0.044	-0.213	0.000
315	A	316	ALA	0	-0.021	-0.018	5.884	-0.094	-0.094	0.000	0.000	0.000	0.000
316	A	317	THR	0	0.017	-0.014	9.033	-0.063	-0.063	0.000	0.000	0.000	0.000
317	A	318	GLN	0	-0.010	-0.022	5.154	-0.125	-0.125	0.000	0.000	0.000	0.000
318	A	319	THR	0	-0.036	-0.023	5.705	0.124	0.124	0.000	0.000	0.000	0.000
319	A	320	LEU	0	0.019	-0.008	7.161	0.210	0.210	0.000	0.000	0.000	0.000
320	A	321	TYR	0	0.008	0.004	10.147	0.111	0.111	0.000	0.000	0.000	0.000
321	A	322	TYR	0	0.017	0.017	7.853	0.297	0.297	0.000	0.000	0.000	0.000
322	A	323	MET	0	-0.066	-0.038	9.536	0.177	0.177	0.000	0.000	0.000	0.000
323	A	324	ILE	0	0.045	0.032	11.551	0.071	0.071	0.000	0.000	0.000	0.000
324	A	325	VAL	0	0.032	0.036	13.324	0.059	0.059	0.000	0.000	0.000	0.000
325	A	326	THR	0	-0.063	-0.042	11.413	0.067	0.067	0.000	0.000	0.000	0.000
326	A	327	ALA	0	-0.007	-0.013	14.143	0.045	0.045	0.000	0.000	0.000	0.000
327	A	328	THR	0	0.015	-0.003	16.570	0.024	0.024	0.000	0.000	0.000	0.000
328	A	329	ASN	0	-0.024	-0.010	16.897	0.014	0.014	0.000	0.000	0.000	0.000
329	A	330	VAL	0	-0.037	-0.029	16.654	0.020	0.020	0.000	0.000	0.000	0.000
330	A	331	VAL	0	0.026	-0.006	19.373	0.010	0.010	0.000	0.000	0.000	0.000
331	A	332	ARG	1	0.965	0.989	22.059	0.114	0.114	0.000	0.000	0.000	0.000
332	A	333	ASN	0	-0.057	-0.037	21.417	0.005	0.005	0.000	0.000	0.000	0.000
333	A	334	MET	0	-0.089	-0.008	22.811	0.014	0.014	0.000	0.000	0.000	0.000
334	A	335	LYS	1	0.817	0.918	24.113	-0.050	-0.050	0.000	0.000	0.000	0.000
335	A	336	VAL	0	0.032	0.011	27.247	0.009	0.009	0.000	0.000	0.000	0.000
336	A	337	ASN	0	-0.057	-0.044	29.336	-0.009	-0.009	0.000	0.000	0.000	0.000
337	A	338	GLU	-1	-0.760	-0.882	32.346	0.010	0.010	0.000	0.000	0.000	0.000
338	A	339	GLU	-1	-0.842	-0.916	35.279	0.024	0.024	0.000	0.000	0.000	0.000
339	A	340	ARG	1	0.788	0.889	32.986	-0.058	-0.058	0.000	0.000	0.000	0.000
340	A	341	MET	0	-0.040	-0.017	30.493	0.001	0.001	0.000	0.000	0.000	0.000
341	A	342	LYS	1	0.911	0.955	35.231	-0.020	-0.020	0.000	0.000	0.000	0.000
342	A	343	LYS	1	0.964	0.981	38.497	-0.037	-0.037	0.000	0.000	0.000	0.000
343	A	344	ASN	0	-0.027	-0.019	33.390	0.001	0.001	0.000	0.000	0.000	0.000
344	A	345	ILE	0	-0.028	-0.010	37.541	0.002	0.002	0.000	0.000	0.000	0.000
345	A	346	ASP	-1	-0.848	-0.914	39.781	0.032	0.032	0.000	0.000	0.000	0.000
346	A	347	LEU	0	-0.015	0.006	36.666	0.001	0.001	0.000	0.000	0.000	0.000
347	A	348	THR	0	-0.048	-0.033	40.356	0.000	0.000	0.000	0.000	0.000	0.000
348	A	349	LYS	1	0.874	0.946	42.871	-0.042	-0.042	0.000	0.000	0.000	0.000
349	A	350	GLY	0	0.088	0.032	45.241	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	351	LEU	0	-0.011	-0.005	44.769	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	352	VAL	0	-0.032	-0.002	41.066	0.000	0.000	0.000	0.000	0.000	0.000
352	A	353	PHE	0	0.013	0.016	43.933	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	354	SER	0	-0.017	-0.016	46.363	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	355	GLN	0	0.035	0.011	47.103	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	356	ARG	1	0.941	0.984	48.541	-0.019	-0.019	0.000	0.000	0.000	0.000
356	A	357	VAL	0	0.039	0.029	51.012	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	358	LEU	0	-0.064	-0.037	51.285	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	359	LEU	0	-0.010	-0.017	50.617	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	360	LYS	1	0.842	0.929	54.614	-0.015	-0.015	0.000	0.000	0.000	0.000
360	A	361	LEU	0	0.006	-0.007	56.662	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	362	ILE	0	-0.049	-0.028	55.464	0.000	0.000	0.000	0.000	0.000	0.000
362	A	363	GLU	-1	-0.868	-0.911	58.592	0.014	0.014	0.000	0.000	0.000	0.000
363	A	364	LYS	1	0.759	0.860	60.336	-0.015	-0.015	0.000	0.000	0.000	0.000
364	A	365	GLY	0	0.000	-0.001	62.829	0.000	0.000	0.000	0.000	0.000	0.000
365	A	366	LEU	0	-0.022	0.005	60.916	0.000	0.000	0.000	0.000	0.000	0.000
366	A	367	THR	0	0.030	0.010	60.814	0.000	0.000	0.000	0.000	0.000	0.000
367	A	368	ARG	1	0.901	0.945	50.087	-0.027	-0.027	0.000	0.000	0.000	0.000
368	A	369	LYS	1	0.837	0.883	56.520	-0.029	-0.029	0.000	0.000	0.000	0.000
369	A	370	GLU	-1	-0.780	-0.895	57.897	0.022	0.022	0.000	0.000	0.000	0.000
370	A	371	ALA	0	0.027	0.019	56.711	0.000	0.000	0.000	0.000	0.000	0.000
371	A	372	TYR	0	-0.045	-0.022	49.268	0.001	0.001	0.000	0.000	0.000	0.000
372	A	373	ASP	-1	-0.788	-0.870	54.428	0.031	0.031	0.000	0.000	0.000	0.000
373	A	374	ILE	0	-0.028	-0.009	56.521	0.001	0.001	0.000	0.000	0.000	0.000
374	A	375	VAL	0	0.002	-0.006	51.199	0.001	0.001	0.000	0.000	0.000	0.000
375	A	376	GLN	0	0.000	0.002	50.906	0.000	0.000	0.000	0.000	0.000	0.000
376	A	377	ARG	1	0.910	0.942	52.378	-0.025	-0.025	0.000	0.000	0.000	0.000
377	A	378	ASN	0	-0.020	-0.030	54.199	0.001	0.001	0.000	0.000	0.000	0.000
378	A	379	ALA	0	0.009	0.014	48.699	0.001	0.001	0.000	0.000	0.000	0.000
379	A	380	LEU	0	0.003	0.005	49.225	0.002	0.002	0.000	0.000	0.000	0.000
380	A	381	LYS	1	0.892	0.947	50.491	-0.027	-0.027	0.000	0.000	0.000	0.000
381	A	382	THR	0	0.018	0.015	47.910	0.000	0.000	0.000	0.000	0.000	0.000
382	A	383	TRP	0	-0.050	-0.010	40.516	0.001	0.001	0.000	0.000	0.000	0.000
383	A	384	ASN	0	-0.088	-0.045	46.571	0.004	0.004	0.000	0.000	0.000	0.000
384	A	385	SER	0	-0.016	-0.012	49.007	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	386	GLU	-1	-0.866	-0.953	47.334	0.042	0.042	0.000	0.000	0.000	0.000
386	A	387	LYS	1	0.707	0.862	49.866	-0.026	-0.026	0.000	0.000	0.000	0.000
387	A	388	HIS	0	0.034	-0.015	46.791	0.002	0.002	0.000	0.000	0.000	0.000
388	A	389	PHE	0	-0.008	-0.013	49.452	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	390	LEU	0	0.003	0.004	51.369	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	391	GLU	-1	-0.766	-0.876	53.310	0.025	0.025	0.000	0.000	0.000	0.000
391	A	392	TYR	0	-0.019	-0.033	52.569	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	393	LEU	0	-0.050	-0.015	53.314	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	394	LEU	0	-0.029	-0.026	57.139	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	395	GLU	-1	-0.877	-0.927	59.144	0.023	0.023	0.000	0.000	0.000	0.000
395	A	396	ASP	-1	-0.828	-0.873	59.522	0.024	0.024	0.000	0.000	0.000	0.000
396	A	397	GLU	-1	-0.818	-0.913	61.582	0.018	0.018	0.000	0.000	0.000	0.000
397	A	398	GLU	-1	-0.826	-0.909	62.651	0.018	0.018	0.000	0.000	0.000	0.000
398	A	399	VAL	0	-0.008	0.000	58.661	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	400	LYS	1	0.792	0.899	61.739	-0.019	-0.019	0.000	0.000	0.000	0.000
400	A	401	LYS	1	0.780	0.881	64.445	-0.019	-0.019	0.000	0.000	0.000	0.000
401	A	402	LEU	0	-0.021	0.004	62.747	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	403	VAL	0	-0.043	-0.015	59.428	0.000	0.000	0.000	0.000	0.000	0.000
403	A	404	THR	0	0.019	0.017	62.684	0.000	0.000	0.000	0.000	0.000	0.000
404	A	405	LYS	1	0.899	0.949	59.138	-0.015	-0.015	0.000	0.000	0.000	0.000
405	A	406	GLU	-1	-0.896	-0.944	59.090	0.010	0.010	0.000	0.000	0.000	0.000
406	A	407	GLU	-1	-0.740	-0.861	58.267	0.014	0.014	0.000	0.000	0.000	0.000
407	A	408	LEU	0	-0.040	-0.027	55.390	0.001	0.001	0.000	0.000	0.000	0.000
408	A	409	GLU	-1	-0.854	-0.955	54.773	0.017	0.017	0.000	0.000	0.000	0.000
409	A	410	GLU	-1	-0.920	-0.933	53.462	0.013	0.013	0.000	0.000	0.000	0.000
410	A	411	LEU	0	-0.078	-0.058	52.215	0.000	0.000	0.000	0.000	0.000	0.000
411	A	412	PHE	0	-0.037	-0.028	49.131	0.002	0.002	0.000	0.000	0.000	0.000
412	A	413	ASP	-1	-0.805	-0.857	48.602	0.013	0.013	0.000	0.000	0.000	0.000
413	A	414	ILE	0	-0.011	-0.026	42.645	0.001	0.001	0.000	0.000	0.000	0.000
414	A	415	SER	0	-0.050	-0.048	44.983	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	416	TYR	0	0.031	0.008	46.732	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	417	TYR	0	-0.091	-0.079	42.287	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	418	LEU	0	-0.031	-0.007	40.011	0.000	0.000	0.000	0.000	0.000	0.000
418	A	419	LYS	1	0.891	0.965	42.906	-0.014	-0.014	0.000	0.000	0.000	0.000
419	A	420	HIS	0	0.010	-0.001	43.286	0.000	0.000	0.000	0.000	0.000	0.000
420	A	421	VAL	0	0.008	0.003	38.270	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	422	ASP	-1	-0.798	-0.893	39.712	-0.010	-0.010	0.000	0.000	0.000	0.000
422	A	423	HIS	0	0.013	0.017	41.508	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	424	ILE	0	-0.021	-0.011	36.249	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	425	PHE	0	0.009	-0.016	34.068	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	426	GLU	-1	-0.881	-0.934	37.733	-0.017	-0.017	0.000	0.000	0.000	0.000
426	A	427	ARG	1	0.842	0.921	37.690	0.002	0.002	0.000	0.000	0.000	0.000
427	A	428	PHE	0	-0.051	-0.030	32.071	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	429	GLU	-1	-0.783	-0.838	35.634	-0.042	-0.042	0.000	0.000	0.000	0.000
429	A	430	LYS	1	0.773	0.856	38.253	0.040	0.040	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:VAL)