FMO DATABASE

FMODB ID: QYM7Y

Calculation Name: 1RXX-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RXX

Chain ID: C

ChEMBL ID:

UniProt ID: P13981

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

Apendix: None

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	413
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7334768.434572
FMO2-HF: Nuclear repulsion	7172861.566627
FMO2-HF: Total energy	-161906.867944
FMO2-MP2: Total energy	-162376.241663

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(C:6:THR)

Summations of interaction energy for fragment #1(C:6:THR)

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.
-1.935	1.279	0.01	-1.453	-1.769	0.005

Interaction energy analysis for fragmet #1(C:6:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.011

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	C	8	LEU	0	0.008	0.015	3.836	0.292	2.666	-0.016	-1.254	-1.104	0.004
4	C	9	GLY	0	0.031	0.012	6.566	0.203	0.203	0.000	0.000	0.000	0.000
5	C	10	VAL	0	-0.072	-0.005	7.010	0.523	0.523	0.000	0.000	0.000	0.000
6	C	11	HIS	0	0.011	-0.012	5.688	-0.479	-0.479	0.000	0.000	0.000	0.000
7	C	12	SER	0	-0.007	-0.009	10.557	-0.085	-0.085	0.000	0.000	0.000	0.000
8	C	13	GLU	-1	-0.771	-0.874	13.082	0.197	0.197	0.000	0.000	0.000	0.000
9	C	14	ALA	0	0.015	-0.006	15.114	-0.016	-0.016	0.000	0.000	0.000	0.000
10	C	15	GLY	0	0.025	0.022	11.076	-0.012	-0.012	0.000	0.000	0.000	0.000
11	C	16	LYS	1	0.862	0.936	8.379	-0.390	-0.390	0.000	0.000	0.000	0.000
12	C	17	LEU	0	-0.028	-0.011	8.220	0.259	0.259	0.000	0.000	0.000	0.000
13	C	18	ARG	1	0.803	0.861	3.610	-1.715	-1.401	0.002	-0.047	-0.269	0.000
14	C	19	LYS	1	0.828	0.893	6.313	1.098	1.098	0.000	0.000	0.000	0.000
15	C	20	VAL	0	0.012	0.007	8.828	0.185	0.185	0.000	0.000	0.000	0.000
16	C	21	MET	0	0.019	0.034	12.427	-0.078	-0.078	0.000	0.000	0.000	0.000
17	C	22	VAL	0	-0.002	0.003	15.215	0.050	0.050	0.000	0.000	0.000	0.000
18	C	23	CYS	0	-0.035	-0.010	18.723	-0.032	-0.032	0.000	0.000	0.000	0.000
19	C	24	SER	0	-0.004	0.003	21.969	0.019	0.019	0.000	0.000	0.000	0.000
20	C	25	PRO	0	-0.008	-0.005	24.721	-0.005	-0.005	0.000	0.000	0.000	0.000
21	C	26	GLY	0	0.015	-0.009	28.295	-0.007	-0.007	0.000	0.000	0.000	0.000
22	C	27	LEU	0	0.018	0.007	30.153	0.007	0.007	0.000	0.000	0.000	0.000
23	C	28	ALA	0	0.034	0.018	31.013	0.004	0.004	0.000	0.000	0.000	0.000
24	C	29	HIS	0	0.058	0.015	28.997	-0.001	-0.001	0.000	0.000	0.000	0.000
25	C	30	GLN	0	-0.099	-0.050	34.081	0.002	0.002	0.000	0.000	0.000	0.000
26	C	31	ARG	1	0.765	0.882	36.008	0.064	0.064	0.000	0.000	0.000	0.000
27	C	32	LEU	0	-0.024	0.016	34.654	0.001	0.001	0.000	0.000	0.000	0.000
28	C	33	THR	0	-0.020	-0.014	38.698	0.001	0.001	0.000	0.000	0.000	0.000
29	C	34	PRO	0	0.057	0.005	41.961	0.000	0.000	0.000	0.000	0.000	0.000
30	C	35	SER	0	0.006	-0.001	43.899	0.001	0.001	0.000	0.000	0.000	0.000
31	C	36	ASN	0	-0.011	0.004	40.512	0.001	0.001	0.000	0.000	0.000	0.000
32	C	37	CYS	0	-0.007	0.009	39.046	-0.003	-0.003	0.000	0.000	0.000	0.000
33	C	38	ASP	-1	-0.863	-0.922	38.407	-0.017	-0.017	0.000	0.000	0.000	0.000
34	C	39	GLU	-1	-0.955	-0.978	39.210	-0.032	-0.032	0.000	0.000	0.000	0.000
35	C	40	LEU	0	-0.092	-0.034	36.171	-0.004	-0.004	0.000	0.000	0.000	0.000
36	C	41	LEU	0	-0.102	-0.051	34.101	-0.002	-0.002	0.000	0.000	0.000	0.000
37	C	42	PHE	0	-0.015	-0.007	30.538	-0.001	-0.001	0.000	0.000	0.000	0.000
38	C	43	ASP	-1	-0.906	-0.949	33.815	-0.006	-0.006	0.000	0.000	0.000	0.000
39	C	44	ASP	-1	-0.828	-0.927	36.523	-0.013	-0.013	0.000	0.000	0.000	0.000
40	C	45	VAL	0	-0.049	-0.033	37.098	-0.003	-0.003	0.000	0.000	0.000	0.000
41	C	46	ILE	0	0.004	0.013	32.175	0.001	0.001	0.000	0.000	0.000	0.000
42	C	47	TRP	0	0.024	0.004	36.537	-0.004	-0.004	0.000	0.000	0.000	0.000
43	C	48	VAL	0	0.038	0.000	32.498	0.000	0.000	0.000	0.000	0.000	0.000
44	C	49	ASN	0	-0.026	-0.032	32.453	-0.006	-0.006	0.000	0.000	0.000	0.000
45	C	50	GLN	0	0.020	0.039	32.639	-0.004	-0.004	0.000	0.000	0.000	0.000
46	C	51	ALA	0	0.077	0.029	30.628	0.001	0.001	0.000	0.000	0.000	0.000
47	C	52	LYS	1	0.887	0.960	28.163	0.060	0.060	0.000	0.000	0.000	0.000
48	C	53	ARG	1	0.858	0.929	27.505	0.025	0.025	0.000	0.000	0.000	0.000
49	C	54	ASP	-1	-0.782	-0.887	28.011	-0.010	-0.010	0.000	0.000	0.000	0.000
50	C	55	HIS	0	-0.025	-0.021	22.300	-0.007	-0.007	0.000	0.000	0.000	0.000
51	C	56	PHE	0	-0.008	-0.013	23.300	-0.002	-0.002	0.000	0.000	0.000	0.000
52	C	57	ASP	-1	-0.789	-0.865	23.354	0.001	0.001	0.000	0.000	0.000	0.000
53	C	58	PHE	0	0.010	-0.002	19.650	0.007	0.007	0.000	0.000	0.000	0.000
54	C	59	VAL	0	-0.008	-0.009	18.312	0.004	0.004	0.000	0.000	0.000	0.000
55	C	60	THR	0	-0.062	-0.045	18.697	-0.010	-0.010	0.000	0.000	0.000	0.000
56	C	61	LYS	1	0.810	0.885	19.752	-0.012	-0.012	0.000	0.000	0.000	0.000
57	C	62	MET	0	-0.053	-0.004	15.317	0.027	0.027	0.000	0.000	0.000	0.000
58	C	63	ARG	1	0.983	0.989	15.068	0.131	0.131	0.000	0.000	0.000	0.000
59	C	64	GLU	-1	-0.975	-0.989	15.766	0.013	0.013	0.000	0.000	0.000	0.000
60	C	65	ARG	1	0.779	0.860	14.864	-0.108	-0.108	0.000	0.000	0.000	0.000
61	C	66	GLY	0	-0.037	-0.015	12.018	0.053	0.053	0.000	0.000	0.000	0.000
62	C	67	ILE	0	-0.060	-0.017	10.300	-0.056	-0.056	0.000	0.000	0.000	0.000
63	C	68	ASP	-1	-0.839	-0.905	8.801	-0.739	-0.739	0.000	0.000	0.000	0.000
64	C	69	VAL	0	-0.045	-0.032	10.745	0.021	0.021	0.000	0.000	0.000	0.000
65	C	70	LEU	0	0.010	0.009	10.867	-0.005	-0.005	0.000	0.000	0.000	0.000
66	C	71	GLU	-1	-0.736	-0.857	14.625	-0.102	-0.102	0.000	0.000	0.000	0.000
67	C	72	MET	0	0.049	0.013	18.324	-0.019	-0.019	0.000	0.000	0.000	0.000
68	C	73	HIS	1	0.859	0.904	20.024	0.115	0.115	0.000	0.000	0.000	0.000
69	C	74	ASN	0	-0.006	0.007	18.972	0.006	0.006	0.000	0.000	0.000	0.000
70	C	75	LEU	0	0.065	0.033	14.512	-0.004	-0.004	0.000	0.000	0.000	0.000
71	C	76	LEU	0	0.030	0.018	18.533	-0.011	-0.011	0.000	0.000	0.000	0.000
72	C	77	THR	0	-0.030	-0.025	21.933	0.012	0.012	0.000	0.000	0.000	0.000
73	C	78	GLU	-1	-0.869	-0.917	17.589	-0.379	-0.379	0.000	0.000	0.000	0.000
74	C	79	THR	0	0.000	-0.027	19.545	-0.008	-0.008	0.000	0.000	0.000	0.000
75	C	80	ILE	0	-0.074	-0.040	21.167	0.007	0.007	0.000	0.000	0.000	0.000
76	C	81	GLN	0	-0.052	-0.014	23.448	0.013	0.013	0.000	0.000	0.000	0.000
77	C	82	ASN	0	-0.002	0.012	21.834	0.025	0.025	0.000	0.000	0.000	0.000
78	C	83	PRO	0	0.041	-0.006	24.581	0.006	0.006	0.000	0.000	0.000	0.000
79	C	84	GLU	-1	-0.920	-0.962	24.830	-0.214	-0.214	0.000	0.000	0.000	0.000
80	C	85	ALA	0	0.009	0.009	23.106	0.008	0.008	0.000	0.000	0.000	0.000
81	C	86	LEU	0	0.019	0.004	25.113	0.011	0.011	0.000	0.000	0.000	0.000
82	C	87	LYS	1	0.838	0.903	28.002	0.132	0.132	0.000	0.000	0.000	0.000
83	C	88	TRP	0	0.015	0.016	25.238	0.006	0.006	0.000	0.000	0.000	0.000
84	C	89	ILE	0	0.035	0.015	24.582	0.010	0.010	0.000	0.000	0.000	0.000
85	C	90	LEU	0	-0.011	-0.012	28.587	0.012	0.012	0.000	0.000	0.000	0.000
86	C	91	ASP	-1	-0.844	-0.899	31.823	-0.109	-0.109	0.000	0.000	0.000	0.000
87	C	92	ARG	1	0.741	0.839	28.873	0.137	0.137	0.000	0.000	0.000	0.000
88	C	93	LYS	1	0.856	0.935	30.248	0.104	0.104	0.000	0.000	0.000	0.000
89	C	94	ILE	0	-0.040	-0.004	33.180	0.007	0.007	0.000	0.000	0.000	0.000
90	C	95	THR	0	0.018	0.006	36.560	-0.001	-0.001	0.000	0.000	0.000	0.000
91	C	96	ALA	0	-0.015	-0.014	39.245	0.002	0.002	0.000	0.000	0.000	0.000
92	C	97	ASP	-1	-0.883	-0.953	40.138	-0.056	-0.056	0.000	0.000	0.000	0.000
93	C	98	SER	0	-0.063	-0.022	36.982	0.003	0.003	0.000	0.000	0.000	0.000
94	C	99	VAL	0	-0.002	-0.001	38.795	0.002	0.002	0.000	0.000	0.000	0.000
95	C	100	GLY	0	0.045	0.037	41.438	0.003	0.003	0.000	0.000	0.000	0.000
96	C	101	LEU	0	-0.031	-0.055	44.552	-0.002	-0.002	0.000	0.000	0.000	0.000
97	C	102	GLY	0	-0.028	-0.008	46.726	-0.001	-0.001	0.000	0.000	0.000	0.000
98	C	103	LEU	0	0.019	0.018	43.590	0.000	0.000	0.000	0.000	0.000	0.000
99	C	104	THR	0	0.015	0.017	40.820	-0.003	-0.003	0.000	0.000	0.000	0.000
100	C	105	SER	0	0.007	0.008	40.738	-0.004	-0.004	0.000	0.000	0.000	0.000
101	C	106	GLU	-1	-0.788	-0.859	41.932	-0.057	-0.057	0.000	0.000	0.000	0.000
102	C	107	LEU	0	0.010	0.013	37.140	-0.003	-0.003	0.000	0.000	0.000	0.000
103	C	108	ARG	1	0.827	0.877	33.276	0.104	0.104	0.000	0.000	0.000	0.000
104	C	109	SER	0	-0.035	-0.031	37.114	-0.005	-0.005	0.000	0.000	0.000	0.000
105	C	110	TRP	0	0.021	0.008	36.959	-0.004	-0.004	0.000	0.000	0.000	0.000
106	C	111	LEU	0	-0.006	-0.002	33.545	-0.004	-0.004	0.000	0.000	0.000	0.000
107	C	112	GLU	-1	-0.843	-0.926	33.418	-0.116	-0.116	0.000	0.000	0.000	0.000
108	C	113	SER	0	-0.106	-0.029	34.411	-0.003	-0.003	0.000	0.000	0.000	0.000
109	C	114	LEU	0	-0.002	0.007	33.647	0.003	0.003	0.000	0.000	0.000	0.000
110	C	115	GLU	-1	-0.825	-0.896	31.002	-0.113	-0.113	0.000	0.000	0.000	0.000
111	C	116	PRO	0	0.072	0.021	26.698	0.004	0.004	0.000	0.000	0.000	0.000
112	C	117	ARG	1	0.921	0.944	26.831	0.111	0.111	0.000	0.000	0.000	0.000
113	C	118	LYS	1	0.877	0.924	27.851	0.096	0.096	0.000	0.000	0.000	0.000
114	C	119	LEU	0	0.006	0.020	29.442	0.004	0.004	0.000	0.000	0.000	0.000
115	C	120	ALA	0	0.048	0.012	25.478	0.003	0.003	0.000	0.000	0.000	0.000
116	C	121	GLU	-1	-0.975	-0.993	27.478	-0.090	-0.090	0.000	0.000	0.000	0.000
117	C	122	TYR	0	-0.060	-0.044	29.321	0.006	0.006	0.000	0.000	0.000	0.000
118	C	123	LEU	0	-0.070	-0.010	27.564	0.006	0.006	0.000	0.000	0.000	0.000
119	C	124	ILE	0	-0.007	-0.009	24.305	0.004	0.004	0.000	0.000	0.000	0.000
120	C	125	GLY	0	0.001	-0.013	28.834	0.008	0.008	0.000	0.000	0.000	0.000
121	C	126	GLY	0	0.030	0.029	32.036	0.007	0.007	0.000	0.000	0.000	0.000
122	C	127	VAL	0	-0.034	-0.024	34.620	-0.002	-0.002	0.000	0.000	0.000	0.000
123	C	128	ALA	0	0.006	-0.004	37.526	0.003	0.003	0.000	0.000	0.000	0.000
124	C	129	ALA	0	0.036	0.003	41.107	-0.002	-0.002	0.000	0.000	0.000	0.000
125	C	130	ASP	-1	-0.863	-0.941	44.257	-0.043	-0.043	0.000	0.000	0.000	0.000
126	C	131	ASP	-1	-0.785	-0.854	39.258	-0.063	-0.063	0.000	0.000	0.000	0.000
127	C	132	LEU	0	-0.021	0.001	40.874	-0.003	-0.003	0.000	0.000	0.000	0.000
128	C	133	PRO	0	-0.035	-0.010	42.566	0.003	0.003	0.000	0.000	0.000	0.000
129	C	134	ALA	0	-0.038	-0.031	45.568	0.001	0.001	0.000	0.000	0.000	0.000
130	C	135	SER	0	0.008	-0.024	47.256	0.001	0.001	0.000	0.000	0.000	0.000
131	C	136	GLU	-1	-0.919	-0.968	49.873	-0.038	-0.038	0.000	0.000	0.000	0.000
132	C	137	GLY	0	0.053	0.026	48.742	0.001	0.001	0.000	0.000	0.000	0.000
133	C	138	ALA	0	0.041	0.012	46.504	0.001	0.001	0.000	0.000	0.000	0.000
134	C	139	ASN	0	-0.038	-0.034	47.917	0.001	0.001	0.000	0.000	0.000	0.000
135	C	140	ILE	0	0.001	0.003	50.362	0.002	0.002	0.000	0.000	0.000	0.000
136	C	141	LEU	0	-0.017	0.000	44.834	0.001	0.001	0.000	0.000	0.000	0.000
137	C	142	LYS	1	0.906	0.960	47.647	0.045	0.045	0.000	0.000	0.000	0.000
138	C	143	MET	0	0.001	0.015	50.122	0.002	0.002	0.000	0.000	0.000	0.000
139	C	144	TYR	0	-0.012	-0.015	49.854	0.001	0.001	0.000	0.000	0.000	0.000
140	C	145	ARG	1	0.756	0.846	46.500	0.038	0.038	0.000	0.000	0.000	0.000
141	C	146	GLU	-1	-0.853	-0.903	50.255	-0.031	-0.031	0.000	0.000	0.000	0.000
142	C	147	TYR	0	-0.089	-0.050	53.435	0.002	0.002	0.000	0.000	0.000	0.000
143	C	148	LEU	0	-0.079	-0.045	52.909	0.001	0.001	0.000	0.000	0.000	0.000
144	C	149	GLY	0	0.013	0.035	51.194	0.001	0.001	0.000	0.000	0.000	0.000
145	C	150	HIS	0	-0.013	-0.004	47.937	0.000	0.000	0.000	0.000	0.000	0.000
146	C	151	SER	0	0.043	0.021	42.996	0.000	0.000	0.000	0.000	0.000	0.000
147	C	152	SER	0	-0.003	-0.012	44.119	0.000	0.000	0.000	0.000	0.000	0.000
148	C	153	PHE	0	-0.032	-0.035	38.986	-0.002	-0.002	0.000	0.000	0.000	0.000
149	C	154	LEU	0	0.030	0.045	39.862	0.000	0.000	0.000	0.000	0.000	0.000
150	C	155	LEU	0	0.002	-0.006	33.973	-0.002	-0.002	0.000	0.000	0.000	0.000
151	C	156	PRO	0	0.024	0.019	35.558	0.000	0.000	0.000	0.000	0.000	0.000
152	C	157	PRO	0	0.001	0.022	33.540	-0.006	-0.006	0.000	0.000	0.000	0.000
153	C	158	LEU	0	-0.010	-0.012	28.838	0.002	0.002	0.000	0.000	0.000	0.000
154	C	159	PRO	0	0.036	0.017	29.163	-0.006	-0.006	0.000	0.000	0.000	0.000
155	C	160	ASN	0	-0.004	-0.030	28.314	0.007	0.007	0.000	0.000	0.000	0.000
156	C	161	THR	0	-0.013	-0.003	24.713	0.000	0.000	0.000	0.000	0.000	0.000
157	C	162	GLN	0	0.004	0.007	23.796	-0.010	-0.010	0.000	0.000	0.000	0.000
158	C	163	PHE	0	-0.022	-0.016	23.692	0.005	0.005	0.000	0.000	0.000	0.000
159	C	164	THR	0	-0.035	-0.034	18.548	0.008	0.008	0.000	0.000	0.000	0.000
160	C	165	ARG	1	0.815	0.935	16.878	-0.113	-0.113	0.000	0.000	0.000	0.000
161	C	166	ASP	-1	-0.746	-0.824	20.352	-0.014	-0.014	0.000	0.000	0.000	0.000
162	C	167	THR	0	0.088	0.030	22.100	0.001	0.001	0.000	0.000	0.000	0.000
163	C	168	THR	0	-0.011	0.017	17.841	-0.025	-0.025	0.000	0.000	0.000	0.000
164	C	169	CYS	0	-0.012	0.024	16.814	0.016	0.016	0.000	0.000	0.000	0.000
165	C	170	TRP	0	0.045	0.023	11.038	-0.029	-0.029	0.000	0.000	0.000	0.000
166	C	171	ILE	0	-0.045	-0.024	13.620	0.070	0.070	0.000	0.000	0.000	0.000
167	C	172	TYR	0	0.029	-0.010	10.346	-0.050	-0.050	0.000	0.000	0.000	0.000
168	C	173	GLY	0	0.003	0.007	9.127	0.001	0.001	0.000	0.000	0.000	0.000
169	C	174	GLY	0	0.036	0.001	10.037	-0.128	-0.128	0.000	0.000	0.000	0.000
170	C	175	VAL	0	-0.030	-0.002	13.010	0.068	0.068	0.000	0.000	0.000	0.000
171	C	176	THR	0	-0.034	-0.030	15.601	-0.004	-0.004	0.000	0.000	0.000	0.000
172	C	177	LEU	0	0.005	0.001	19.298	-0.007	-0.007	0.000	0.000	0.000	0.000
173	C	178	ASN	0	0.000	-0.031	21.563	0.007	0.007	0.000	0.000	0.000	0.000
174	C	179	PRO	0	-0.009	0.020	23.977	-0.006	-0.006	0.000	0.000	0.000	0.000
175	C	180	MET	0	0.017	0.008	26.285	0.008	0.008	0.000	0.000	0.000	0.000
176	C	181	TYR	0	-0.023	-0.014	29.007	-0.001	-0.001	0.000	0.000	0.000	0.000
177	C	182	TRP	0	0.029	0.008	32.277	-0.001	-0.001	0.000	0.000	0.000	0.000
178	C	183	PRO	0	0.030	-0.003	32.719	-0.005	-0.005	0.000	0.000	0.000	0.000
179	C	184	ALA	0	0.042	0.027	33.314	-0.006	-0.006	0.000	0.000	0.000	0.000
180	C	185	ARG	1	0.821	0.851	26.504	0.038	0.038	0.000	0.000	0.000	0.000
181	C	186	ARG	1	0.827	0.930	28.667	0.043	0.043	0.000	0.000	0.000	0.000
182	C	187	GLN	0	0.070	0.040	28.518	-0.015	-0.015	0.000	0.000	0.000	0.000
183	C	188	GLU	-1	-0.800	-0.873	25.615	-0.074	-0.074	0.000	0.000	0.000	0.000
184	C	189	THR	0	0.012	-0.004	23.268	-0.014	-0.014	0.000	0.000	0.000	0.000
185	C	190	LEU	0	-0.031	0.018	23.642	-0.019	-0.019	0.000	0.000	0.000	0.000
186	C	191	LEU	0	0.011	0.002	24.195	-0.016	-0.016	0.000	0.000	0.000	0.000
187	C	192	THR	0	0.022	0.010	18.618	-0.023	-0.023	0.000	0.000	0.000	0.000
188	C	193	THR	0	0.009	-0.008	19.393	-0.032	-0.032	0.000	0.000	0.000	0.000
189	C	194	ALA	0	-0.005	-0.002	20.341	-0.027	-0.027	0.000	0.000	0.000	0.000
190	C	195	ILE	0	-0.045	-0.018	16.398	-0.025	-0.025	0.000	0.000	0.000	0.000
191	C	196	TYR	0	-0.005	-0.029	14.900	-0.053	-0.053	0.000	0.000	0.000	0.000
192	C	197	LYS	1	0.899	0.980	16.326	0.211	0.211	0.000	0.000	0.000	0.000
193	C	198	PHE	0	-0.039	-0.031	18.726	-0.006	-0.006	0.000	0.000	0.000	0.000
194	C	199	HIS	0	-0.037	-0.005	14.490	-0.062	-0.062	0.000	0.000	0.000	0.000
195	C	200	PRO	0	-0.016	0.008	13.961	-0.064	-0.064	0.000	0.000	0.000	0.000
196	C	201	GLU	-1	-0.854	-0.907	9.641	-1.342	-1.342	0.000	0.000	0.000	0.000
197	C	202	PHE	0	-0.042	-0.053	10.037	-0.209	-0.209	0.000	0.000	0.000	0.000
198	C	203	ALA	0	-0.016	-0.005	12.349	-0.012	-0.012	0.000	0.000	0.000	0.000
199	C	204	ASN	0	-0.020	-0.018	12.037	0.111	0.111	0.000	0.000	0.000	0.000
200	C	205	ALA	0	-0.038	0.005	8.478	-0.099	-0.099	0.000	0.000	0.000	0.000
201	C	206	GLU	-1	-0.861	-0.940	8.677	-0.679	-0.679	0.000	0.000	0.000	0.000
202	C	207	PHE	0	-0.053	-0.038	9.205	-0.089	-0.089	0.000	0.000	0.000	0.000
203	C	208	GLU	-1	-0.879	-0.931	11.540	-0.164	-0.164	0.000	0.000	0.000	0.000
204	C	209	ILE	0	0.020	0.011	14.887	0.006	0.006	0.000	0.000	0.000	0.000
205	C	210	TRP	0	-0.034	-0.019	13.339	-0.004	-0.004	0.000	0.000	0.000	0.000
206	C	211	TYR	0	-0.009	-0.008	19.008	0.017	0.017	0.000	0.000	0.000	0.000
207	C	212	GLY	0	0.021	0.021	21.726	-0.007	-0.007	0.000	0.000	0.000	0.000
208	C	213	ASP	-1	-0.853	-0.950	24.052	-0.123	-0.123	0.000	0.000	0.000	0.000
209	C	214	PRO	0	-0.032	-0.005	24.851	0.012	0.012	0.000	0.000	0.000	0.000
210	C	215	ASP	-1	-0.804	-0.844	27.818	-0.119	-0.119	0.000	0.000	0.000	0.000
211	C	216	LYS	1	0.906	0.961	29.553	0.067	0.067	0.000	0.000	0.000	0.000
212	C	217	ASP	-1	-0.850	-0.930	31.529	-0.047	-0.047	0.000	0.000	0.000	0.000
213	C	218	HIS	0	-0.044	-0.043	27.846	0.011	0.011	0.000	0.000	0.000	0.000
214	C	219	GLY	0	0.052	0.035	32.373	0.006	0.006	0.000	0.000	0.000	0.000
215	C	220	SER	0	-0.054	-0.035	34.967	0.000	0.000	0.000	0.000	0.000	0.000
216	C	221	SER	0	-0.063	-0.014	30.209	0.007	0.007	0.000	0.000	0.000	0.000
217	C	222	THR	0	-0.032	-0.021	29.611	-0.005	-0.005	0.000	0.000	0.000	0.000
218	C	223	LEU	0	-0.004	-0.002	22.847	0.008	0.008	0.000	0.000	0.000	0.000
219	C	224	GLU	-1	-0.777	-0.893	25.060	-0.027	-0.027	0.000	0.000	0.000	0.000
220	C	225	GLY	0	0.060	0.012	21.191	0.010	0.010	0.000	0.000	0.000	0.000
221	C	226	GLY	0	0.008	0.018	21.620	0.017	0.017	0.000	0.000	0.000	0.000
222	C	227	ASP	-1	-0.822	-0.888	23.565	0.042	0.042	0.000	0.000	0.000	0.000
223	C	228	VAL	0	-0.022	0.004	18.562	0.008	0.008	0.000	0.000	0.000	0.000
224	C	229	MET	0	-0.028	-0.015	18.127	0.013	0.013	0.000	0.000	0.000	0.000
225	C	230	PRO	0	0.016	0.023	13.956	-0.017	-0.017	0.000	0.000	0.000	0.000
226	C	231	ILE	0	-0.017	-0.016	14.989	0.055	0.055	0.000	0.000	0.000	0.000
227	C	232	GLY	0	0.062	0.042	14.443	0.032	0.032	0.000	0.000	0.000	0.000
228	C	233	ASN	0	-0.057	-0.050	15.176	-0.030	-0.030	0.000	0.000	0.000	0.000
229	C	234	GLY	0	0.080	0.060	15.633	-0.033	-0.033	0.000	0.000	0.000	0.000
230	C	235	VAL	0	-0.030	-0.004	17.137	-0.042	-0.042	0.000	0.000	0.000	0.000
231	C	236	VAL	0	0.021	0.014	17.285	0.028	0.028	0.000	0.000	0.000	0.000
232	C	237	LEU	0	-0.014	0.012	19.685	-0.018	-0.018	0.000	0.000	0.000	0.000
233	C	238	ILE	0	0.009	-0.015	21.850	-0.001	-0.001	0.000	0.000	0.000	0.000
234	C	239	GLY	0	0.007	0.015	24.314	-0.002	-0.002	0.000	0.000	0.000	0.000
235	C	240	MET	0	-0.033	-0.023	27.269	-0.009	-0.009	0.000	0.000	0.000	0.000
236	C	241	GLY	0	0.057	0.020	30.370	0.003	0.003	0.000	0.000	0.000	0.000
237	C	242	GLU	-1	-0.805	-0.889	32.768	0.005	0.005	0.000	0.000	0.000	0.000
238	C	243	ARG	1	0.888	0.948	29.818	0.002	0.002	0.000	0.000	0.000	0.000
239	C	244	SER	0	0.029	0.011	27.305	-0.008	-0.008	0.000	0.000	0.000	0.000
240	C	245	SER	0	-0.007	-0.031	29.387	0.005	0.005	0.000	0.000	0.000	0.000
241	C	246	ARG	1	1.006	0.979	30.265	-0.001	-0.001	0.000	0.000	0.000	0.000
242	C	247	GLN	0	-0.010	-0.017	31.102	0.004	0.004	0.000	0.000	0.000	0.000
243	C	248	ALA	0	0.053	0.047	27.380	-0.003	-0.003	0.000	0.000	0.000	0.000
244	C	249	ILE	0	0.035	0.023	26.121	-0.001	-0.001	0.000	0.000	0.000	0.000
245	C	250	GLY	0	-0.031	-0.002	26.168	0.004	0.004	0.000	0.000	0.000	0.000
246	C	251	GLN	0	-0.001	-0.027	27.003	-0.005	-0.005	0.000	0.000	0.000	0.000
247	C	252	VAL	0	0.009	0.018	21.133	-0.006	-0.006	0.000	0.000	0.000	0.000
248	C	253	ALA	0	0.025	0.002	22.190	0.002	0.002	0.000	0.000	0.000	0.000
249	C	254	GLN	0	-0.040	-0.036	23.098	-0.004	-0.004	0.000	0.000	0.000	0.000
250	C	255	SER	0	-0.054	-0.052	21.481	-0.004	-0.004	0.000	0.000	0.000	0.000
251	C	256	LEU	0	0.031	0.019	16.994	-0.008	-0.008	0.000	0.000	0.000	0.000
252	C	257	PHE	0	-0.011	-0.015	19.194	0.005	0.005	0.000	0.000	0.000	0.000
253	C	258	ALA	0	-0.032	0.003	21.725	0.000	0.000	0.000	0.000	0.000	0.000
254	C	259	LYS	1	0.837	0.922	17.214	0.068	0.068	0.000	0.000	0.000	0.000
255	C	260	GLY	0	-0.032	-0.010	17.325	0.000	0.000	0.000	0.000	0.000	0.000
256	C	261	ALA	0	-0.034	-0.008	14.865	0.020	0.020	0.000	0.000	0.000	0.000
257	C	262	ALA	0	-0.031	-0.023	15.343	0.038	0.038	0.000	0.000	0.000	0.000
258	C	263	GLU	-1	-0.955	-0.977	17.868	0.146	0.146	0.000	0.000	0.000	0.000
259	C	264	ARG	1	0.839	0.899	20.663	-0.124	-0.124	0.000	0.000	0.000	0.000
260	C	265	VAL	0	0.000	0.017	21.345	0.012	0.012	0.000	0.000	0.000	0.000
261	C	266	ILE	0	-0.030	-0.018	23.537	-0.008	-0.008	0.000	0.000	0.000	0.000
262	C	267	VAL	0	0.007	-0.008	25.612	0.001	0.001	0.000	0.000	0.000	0.000
263	C	268	ALA	0	0.005	0.000	27.410	0.000	0.000	0.000	0.000	0.000	0.000
264	C	269	GLY	0	-0.007	-0.017	29.144	-0.005	-0.005	0.000	0.000	0.000	0.000
265	C	270	LEU	0	0.001	0.004	29.595	0.002	0.002	0.000	0.000	0.000	0.000
266	C	271	PRO	0	0.040	0.032	33.508	-0.004	-0.004	0.000	0.000	0.000	0.000
267	C	272	LYS	1	0.781	0.866	36.899	-0.010	-0.010	0.000	0.000	0.000	0.000
268	C	273	SER	0	0.029	0.031	36.677	0.000	0.000	0.000	0.000	0.000	0.000
269	C	274	ARG	1	0.916	0.943	39.280	-0.006	-0.006	0.000	0.000	0.000	0.000
270	C	275	ALA	0	0.011	0.007	37.464	-0.003	-0.003	0.000	0.000	0.000	0.000
271	C	276	ALA	0	-0.006	-0.006	33.508	0.003	0.003	0.000	0.000	0.000	0.000
272	C	277	MET	0	0.012	0.009	31.710	0.001	0.001	0.000	0.000	0.000	0.000
273	C	278	HIS	0	-0.034	-0.014	26.489	0.002	0.002	0.000	0.000	0.000	0.000
274	C	279	LEU	0	0.050	0.006	23.964	0.003	0.003	0.000	0.000	0.000	0.000
275	C	280	ASP	-1	-0.815	-0.909	22.830	0.056	0.056	0.000	0.000	0.000	0.000
276	C	281	THR	0	-0.058	-0.005	24.738	-0.002	-0.002	0.000	0.000	0.000	0.000
277	C	282	VAL	0	-0.018	-0.009	28.078	-0.001	-0.001	0.000	0.000	0.000	0.000
278	C	283	PHE	0	0.013	-0.002	23.422	0.005	0.005	0.000	0.000	0.000	0.000
279	C	284	SER	0	0.010	-0.002	22.943	-0.002	-0.002	0.000	0.000	0.000	0.000
280	C	285	PHE	0	0.036	0.036	19.491	-0.003	-0.003	0.000	0.000	0.000	0.000
281	C	286	CYS	0	-0.075	-0.024	20.691	-0.005	-0.005	0.000	0.000	0.000	0.000
282	C	287	ASP	-1	-0.787	-0.896	19.362	0.240	0.240	0.000	0.000	0.000	0.000
283	C	288	ARG	1	0.827	0.907	17.090	-0.302	-0.302	0.000	0.000	0.000	0.000
284	C	289	ASP	-1	-0.815	-0.882	19.469	0.172	0.172	0.000	0.000	0.000	0.000
285	C	290	LEU	0	-0.019	0.005	22.676	-0.020	-0.020	0.000	0.000	0.000	0.000
286	C	291	VAL	0	0.008	0.003	23.222	0.012	0.012	0.000	0.000	0.000	0.000
287	C	292	THR	0	0.032	0.003	25.411	-0.005	-0.005	0.000	0.000	0.000	0.000
288	C	293	VAL	0	-0.017	-0.025	27.524	0.003	0.003	0.000	0.000	0.000	0.000
289	C	294	PHE	0	0.062	0.052	30.236	-0.002	-0.002	0.000	0.000	0.000	0.000
290	C	295	PRO	0	-0.053	-0.041	33.157	-0.001	-0.001	0.000	0.000	0.000	0.000
291	C	296	GLU	-1	-0.943	-0.969	35.543	0.030	0.030	0.000	0.000	0.000	0.000
292	C	297	VAL	0	0.039	0.021	33.063	-0.001	-0.001	0.000	0.000	0.000	0.000
293	C	298	VAL	0	-0.015	-0.021	30.488	0.001	0.001	0.000	0.000	0.000	0.000
294	C	299	LYS	1	0.778	0.883	33.113	-0.061	-0.061	0.000	0.000	0.000	0.000
295	C	300	GLU	-1	-0.898	-0.948	36.097	0.037	0.037	0.000	0.000	0.000	0.000
296	C	301	ILE	0	-0.087	-0.015	29.957	-0.002	-0.002	0.000	0.000	0.000	0.000
297	C	302	VAL	0	-0.017	-0.007	33.760	0.002	0.002	0.000	0.000	0.000	0.000
298	C	303	PRO	0	-0.007	0.004	30.479	0.000	0.000	0.000	0.000	0.000	0.000
299	C	304	PHE	0	0.005	-0.001	30.362	-0.005	-0.005	0.000	0.000	0.000	0.000
300	C	305	SER	0	-0.077	-0.062	28.052	0.009	0.009	0.000	0.000	0.000	0.000
301	C	306	LEU	0	-0.029	-0.013	26.612	-0.007	-0.007	0.000	0.000	0.000	0.000
302	C	307	ARG	1	0.955	0.962	25.792	-0.074	-0.074	0.000	0.000	0.000	0.000
303	C	308	PRO	0	0.066	0.037	23.515	-0.009	-0.009	0.000	0.000	0.000	0.000
304	C	309	ASP	-1	-0.843	-0.913	26.411	0.033	0.033	0.000	0.000	0.000	0.000
305	C	310	PRO	0	0.021	-0.008	28.779	-0.005	-0.005	0.000	0.000	0.000	0.000
306	C	311	SER	0	-0.090	-0.041	31.135	-0.004	-0.004	0.000	0.000	0.000	0.000
307	C	312	SER	0	-0.013	0.002	32.594	-0.004	-0.004	0.000	0.000	0.000	0.000
308	C	313	PRO	0	0.016	-0.003	33.468	-0.002	-0.002	0.000	0.000	0.000	0.000
309	C	314	TYR	0	-0.025	-0.013	31.458	-0.005	-0.005	0.000	0.000	0.000	0.000
310	C	315	GLY	0	0.044	0.037	29.301	-0.001	-0.001	0.000	0.000	0.000	0.000
311	C	316	MET	0	-0.072	-0.008	27.443	0.007	0.007	0.000	0.000	0.000	0.000
312	C	317	ASN	0	-0.050	-0.015	29.868	-0.002	-0.002	0.000	0.000	0.000	0.000
313	C	318	ILE	0	0.012	0.001	30.381	0.004	0.004	0.000	0.000	0.000	0.000
314	C	319	ARG	1	0.894	0.928	32.088	-0.059	-0.059	0.000	0.000	0.000	0.000
315	C	320	ARG	1	0.833	0.914	32.752	-0.038	-0.038	0.000	0.000	0.000	0.000
316	C	321	GLU	-1	-0.836	-0.880	30.594	0.071	0.071	0.000	0.000	0.000	0.000
317	C	322	GLU	-1	-0.851	-0.911	34.080	0.042	0.042	0.000	0.000	0.000	0.000
318	C	323	LYS	1	0.848	0.934	32.621	-0.082	-0.082	0.000	0.000	0.000	0.000
319	C	324	THR	0	0.034	-0.021	34.017	0.000	0.000	0.000	0.000	0.000	0.000
320	C	325	PHE	0	0.049	0.019	26.031	0.006	0.006	0.000	0.000	0.000	0.000
321	C	326	LEU	0	0.044	0.016	28.551	0.008	0.008	0.000	0.000	0.000	0.000
322	C	327	GLU	-1	-0.840	-0.891	28.718	0.082	0.082	0.000	0.000	0.000	0.000
323	C	328	VAL	0	-0.023	-0.018	27.875	0.007	0.007	0.000	0.000	0.000	0.000
324	C	329	VAL	0	0.014	0.011	23.493	0.009	0.009	0.000	0.000	0.000	0.000
325	C	330	ALA	0	-0.009	0.003	24.609	0.015	0.015	0.000	0.000	0.000	0.000
326	C	331	GLU	-1	-0.872	-0.923	25.113	0.106	0.106	0.000	0.000	0.000	0.000
327	C	332	SER	0	-0.122	-0.069	23.269	0.007	0.007	0.000	0.000	0.000	0.000
328	C	333	LEU	0	0.013	0.014	18.996	0.011	0.011	0.000	0.000	0.000	0.000
329	C	334	GLY	0	0.006	0.011	21.005	0.017	0.017	0.000	0.000	0.000	0.000
330	C	335	LEU	0	-0.066	-0.022	21.637	-0.002	-0.002	0.000	0.000	0.000	0.000
331	C	336	LYS	1	0.940	0.970	25.121	-0.122	-0.122	0.000	0.000	0.000	0.000
332	C	337	LYS	1	0.936	0.939	27.943	-0.106	-0.106	0.000	0.000	0.000	0.000
333	C	338	LEU	0	0.033	0.051	23.856	0.008	0.008	0.000	0.000	0.000	0.000
334	C	339	ARG	1	0.734	0.820	23.666	-0.174	-0.174	0.000	0.000	0.000	0.000
335	C	340	VAL	0	-0.017	-0.024	27.766	0.005	0.005	0.000	0.000	0.000	0.000
336	C	341	VAL	0	-0.003	0.014	29.094	-0.005	-0.005	0.000	0.000	0.000	0.000
337	C	342	GLU	-1	-0.895	-0.940	30.576	0.063	0.063	0.000	0.000	0.000	0.000
338	C	343	THR	0	0.001	-0.009	31.658	0.000	0.000	0.000	0.000	0.000	0.000
339	C	344	GLY	0	0.074	0.040	33.718	0.000	0.000	0.000	0.000	0.000	0.000
340	C	345	GLY	0	-0.013	0.012	35.730	-0.003	-0.003	0.000	0.000	0.000	0.000
341	C	346	ASN	0	-0.044	-0.074	38.884	-0.003	-0.003	0.000	0.000	0.000	0.000
342	C	347	SER	0	0.015	-0.010	42.370	0.002	0.002	0.000	0.000	0.000	0.000
343	C	348	PHE	0	-0.046	0.037	43.227	-0.001	-0.001	0.000	0.000	0.000	0.000
344	C	349	ALA	0	0.034	0.004	42.157	-0.001	-0.001	0.000	0.000	0.000	0.000
345	C	350	ALA	0	-0.036	-0.009	40.433	0.002	0.002	0.000	0.000	0.000	0.000
346	C	351	GLU	-1	-0.841	-0.870	37.805	0.038	0.038	0.000	0.000	0.000	0.000
347	C	352	ARG	1	0.798	0.892	41.191	-0.036	-0.036	0.000	0.000	0.000	0.000
348	C	353	GLU	-1	-0.800	-0.896	39.850	0.039	0.039	0.000	0.000	0.000	0.000
349	C	354	GLN	0	-0.066	-0.080	39.130	-0.004	-0.004	0.000	0.000	0.000	0.000
350	C	355	TRP	0	-0.036	-0.002	35.964	0.001	0.001	0.000	0.000	0.000	0.000
351	C	356	ASP	-1	-0.815	-0.884	34.529	0.045	0.045	0.000	0.000	0.000	0.000
352	C	357	ASP	-1	-0.768	-0.913	31.593	0.048	0.048	0.000	0.000	0.000	0.000
353	C	358	GLY	0	-0.041	-0.037	29.770	-0.002	-0.002	0.000	0.000	0.000	0.000
354	C	359	ASN	0	-0.030	-0.009	27.345	0.016	0.016	0.000	0.000	0.000	0.000
355	C	360	ASN	0	0.011	-0.008	24.120	-0.010	-0.010	0.000	0.000	0.000	0.000
356	C	361	VAL	0	0.020	0.025	22.463	-0.007	-0.007	0.000	0.000	0.000	0.000
357	C	362	VAL	0	-0.009	-0.007	16.714	0.011	0.011	0.000	0.000	0.000	0.000
358	C	363	CYS	0	-0.013	0.004	16.116	-0.009	-0.009	0.000	0.000	0.000	0.000
359	C	364	LEU	0	0.006	0.000	14.255	0.018	0.018	0.000	0.000	0.000	0.000
360	C	365	GLU	-1	-0.862	-0.940	12.888	0.358	0.358	0.000	0.000	0.000	0.000
361	C	366	PRO	0	0.009	0.012	13.468	-0.039	-0.039	0.000	0.000	0.000	0.000
362	C	367	GLY	0	0.060	0.043	16.709	-0.013	-0.013	0.000	0.000	0.000	0.000
363	C	368	VAL	0	-0.025	0.013	17.259	-0.028	-0.028	0.000	0.000	0.000	0.000
364	C	369	VAL	0	0.026	0.006	18.111	0.016	0.016	0.000	0.000	0.000	0.000
365	C	370	VAL	0	-0.010	-0.006	18.985	-0.014	-0.014	0.000	0.000	0.000	0.000
366	C	371	GLY	0	0.047	0.005	21.675	0.001	0.001	0.000	0.000	0.000	0.000
367	C	372	TYR	0	-0.001	-0.001	25.163	-0.005	-0.005	0.000	0.000	0.000	0.000
368	C	373	ASP	-1	-0.812	-0.913	28.501	0.024	0.024	0.000	0.000	0.000	0.000
369	C	374	ARG	1	0.906	0.936	31.083	-0.015	-0.015	0.000	0.000	0.000	0.000
370	C	375	ASN	0	-0.032	0.003	29.926	-0.005	-0.005	0.000	0.000	0.000	0.000
371	C	376	THR	0	-0.002	-0.009	32.360	0.005	0.005	0.000	0.000	0.000	0.000
372	C	377	TYR	0	0.077	0.045	33.861	0.007	0.007	0.000	0.000	0.000	0.000
373	C	378	THR	0	0.046	0.002	29.818	0.006	0.006	0.000	0.000	0.000	0.000
374	C	379	ASN	0	-0.017	-0.018	28.663	0.012	0.012	0.000	0.000	0.000	0.000
375	C	380	THR	0	-0.123	-0.066	29.979	0.007	0.007	0.000	0.000	0.000	0.000
376	C	381	LEU	0	-0.031	-0.018	31.963	0.006	0.006	0.000	0.000	0.000	0.000
377	C	382	LEU	0	0.045	0.008	25.290	0.007	0.007	0.000	0.000	0.000	0.000
378	C	383	ARG	1	0.911	0.961	27.715	-0.063	-0.063	0.000	0.000	0.000	0.000
379	C	384	LYS	1	0.848	0.933	28.773	-0.062	-0.062	0.000	0.000	0.000	0.000
380	C	385	ALA	0	-0.035	-0.021	28.187	0.000	0.000	0.000	0.000	0.000	0.000
381	C	386	GLY	0	-0.036	-0.026	26.077	0.010	0.010	0.000	0.000	0.000	0.000
382	C	387	VAL	0	-0.024	0.000	22.283	0.011	0.011	0.000	0.000	0.000	0.000
383	C	388	GLU	-1	-0.815	-0.874	21.022	0.111	0.111	0.000	0.000	0.000	0.000
384	C	389	VAL	0	-0.040	-0.035	22.704	0.005	0.005	0.000	0.000	0.000	0.000
385	C	390	ILE	0	0.034	0.039	19.910	-0.012	-0.012	0.000	0.000	0.000	0.000
386	C	391	THR	0	-0.013	-0.011	24.013	0.002	0.002	0.000	0.000	0.000	0.000
387	C	392	ILE	0	0.019	0.014	23.858	-0.005	-0.005	0.000	0.000	0.000	0.000
388	C	393	SER	0	-0.004	-0.003	27.049	0.005	0.005	0.000	0.000	0.000	0.000
389	C	394	ALA	0	-0.025	-0.019	29.707	-0.004	-0.004	0.000	0.000	0.000	0.000
390	C	395	SER	0	-0.078	-0.030	31.213	-0.001	-0.001	0.000	0.000	0.000	0.000
391	C	396	GLU	-1	-0.821	-0.920	32.359	-0.016	-0.016	0.000	0.000	0.000	0.000
392	C	397	LEU	0	-0.029	-0.006	26.136	-0.003	-0.003	0.000	0.000	0.000	0.000
393	C	398	GLY	0	-0.018	-0.013	29.819	0.001	0.001	0.000	0.000	0.000	0.000
394	C	399	ARG	1	0.867	0.932	31.062	-0.015	-0.015	0.000	0.000	0.000	0.000
395	C	400	GLY	0	0.139	0.093	32.820	-0.003	-0.003	0.000	0.000	0.000	0.000
396	C	401	ARG	1	0.756	0.825	26.370	0.016	0.016	0.000	0.000	0.000	0.000
397	C	402	GLY	0	-0.055	-0.027	27.621	0.004	0.004	0.000	0.000	0.000	0.000
398	C	403	GLY	0	0.113	0.057	25.790	0.006	0.006	0.000	0.000	0.000	0.000
399	C	404	GLY	0	0.005	0.000	22.059	-0.008	-0.008	0.000	0.000	0.000	0.000
400	C	405	HIS	1	0.759	0.847	18.878	-0.113	-0.113	0.000	0.000	0.000	0.000
401	C	406	CYS	0	0.020	0.012	20.194	-0.004	-0.004	0.000	0.000	0.000	0.000
402	C	407	MET	0	-0.092	-0.036	21.882	-0.018	-0.018	0.000	0.000	0.000	0.000
403	C	408	THR	0	-0.035	-0.027	16.311	-0.002	-0.002	0.000	0.000	0.000	0.000
404	C	409	CYS	0	-0.021	0.007	15.932	0.014	0.014	0.000	0.000	0.000	0.000
405	C	410	PRO	0	-0.015	-0.023	11.761	-0.041	-0.041	0.000	0.000	0.000	0.000
406	C	411	ILE	0	0.020	0.015	8.659	-0.009	-0.009	0.000	0.000	0.000	0.000
407	C	412	VAL	0	0.031	0.015	3.536	-0.390	0.042	0.025	-0.147	-0.309	0.001
408	C	413	ARG	1	0.794	0.885	6.658	-0.633	-0.633	0.000	0.000	0.000	0.000
409	C	414	ASP	-1	-0.781	-0.847	4.931	2.745	2.839	-0.001	-0.005	-0.087	0.000
410	C	415	PRO	0	0.000	-0.005	6.862	-0.359	-0.359	0.000	0.000	0.000	0.000
411	C	416	ILE	0	-0.009	-0.009	9.938	0.014	0.014	0.000	0.000	0.000	0.000
412	C	417	ASP	-1	-0.888	-0.937	12.523	0.370	0.370	0.000	0.000	0.000	0.000
413	C	418	TYR	0	-0.005	-0.004	14.621	-0.033	-0.033	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:6:THR)