FMO DATABASE

FMODB ID: 7237K

Calculation Name: 4LDP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LDP

Chain ID: A

ChEMBL ID:

UniProt ID: Q9ALN7

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	381
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6274802.581669
FMO2-HF: Nuclear repulsion	6126350.900547
FMO2-HF: Total energy	-148451.681122
FMO2-MP2: Total energy	-148883.912366

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:-1:SER)

Summations of interaction energy for fragment #1(A:-1:SER)

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.
-7.55	-0.624	4.504	-4.929	-6.502	-0.025

Interaction energy analysis for fragmet #1(A:-1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : 0.005

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	1	MET	0	-0.008	0.010	3.886	0.959	2.875	-0.007	-1.010	-0.899	0.002
4	A	2	ARG	1	0.780	0.887	3.539	-2.169	-1.468	0.017	-0.276	-0.443	-0.002
5	A	3	VAL	0	0.003	0.000	6.142	-0.437	-0.437	0.000	0.000	0.000	0.000
6	A	4	LEU	0	0.010	0.000	8.844	0.054	0.054	0.000	0.000	0.000	0.000
7	A	5	PHE	0	0.005	-0.005	10.984	-0.083	-0.083	0.000	0.000	0.000	0.000
8	A	6	THR	0	0.006	-0.013	14.613	0.023	0.023	0.000	0.000	0.000	0.000
9	A	7	PRO	0	0.015	0.010	17.899	-0.026	-0.026	0.000	0.000	0.000	0.000
10	A	8	LEU	0	0.054	0.039	20.725	0.007	0.007	0.000	0.000	0.000	0.000
11	A	9	PRO	0	-0.004	0.004	24.180	0.002	0.002	0.000	0.000	0.000	0.000
12	A	10	ALA	0	0.006	-0.010	25.246	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	11	SER	0	0.007	-0.027	25.432	0.001	0.001	0.000	0.000	0.000	0.000
14	A	12	SER	0	-0.044	-0.015	25.120	0.003	0.003	0.000	0.000	0.000	0.000
15	A	13	HIS	0	-0.013	-0.016	24.267	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	14	PHE	0	0.047	0.020	17.352	0.000	0.000	0.000	0.000	0.000	0.000
17	A	15	PHE	0	-0.018	-0.031	20.272	0.003	0.003	0.000	0.000	0.000	0.000
18	A	16	ASN	0	0.005	0.004	21.323	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	17	LEU	0	0.039	0.018	17.137	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	18	VAL	0	-0.036	-0.002	16.392	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	19	PRO	0	0.020	0.008	15.579	0.005	0.005	0.000	0.000	0.000	0.000
22	A	20	LEU	0	0.035	0.022	13.442	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	21	ALA	0	-0.007	0.010	11.672	-0.028	-0.028	0.000	0.000	0.000	0.000
24	A	22	TRP	0	-0.023	-0.038	10.568	0.025	0.025	0.000	0.000	0.000	0.000
25	A	23	ALA	0	-0.016	0.005	11.308	-0.023	-0.023	0.000	0.000	0.000	0.000
26	A	24	LEU	0	0.012	-0.002	7.951	-0.091	-0.091	0.000	0.000	0.000	0.000
27	A	25	ARG	1	0.937	0.974	5.778	-0.901	-0.901	0.000	0.000	0.000	0.000
28	A	26	ALA	0	-0.047	-0.025	7.293	0.039	0.039	0.000	0.000	0.000	0.000
29	A	27	ALA	0	-0.034	-0.007	7.608	0.028	0.028	0.000	0.000	0.000	0.000
30	A	28	GLY	0	-0.017	0.000	3.870	-0.509	-0.368	0.001	-0.061	-0.080	0.000
31	A	29	HIS	0	-0.034	-0.022	2.423	-4.861	-2.141	3.647	-2.901	-3.467	-0.029
32	A	30	GLU	-1	-0.801	-0.882	2.685	0.981	2.418	0.846	-0.670	-1.613	0.004
33	A	31	VAL	0	-0.028	-0.011	4.172	-0.327	-0.316	0.000	-0.011	0.000	0.000
34	A	32	ARG	1	0.779	0.877	6.962	-1.177	-1.177	0.000	0.000	0.000	0.000
35	A	33	VAL	0	-0.005	-0.001	11.179	-0.059	-0.059	0.000	0.000	0.000	0.000
36	A	34	ALA	0	0.038	0.030	14.812	0.001	0.001	0.000	0.000	0.000	0.000
37	A	35	ILE	0	-0.057	-0.030	17.476	-0.030	-0.030	0.000	0.000	0.000	0.000
38	A	36	CYS	0	0.054	0.052	20.813	0.010	0.010	0.000	0.000	0.000	0.000
39	A	37	PRO	0	0.051	0.007	23.830	0.005	0.005	0.000	0.000	0.000	0.000
40	A	38	ASN	0	-0.005	-0.005	24.867	0.009	0.009	0.000	0.000	0.000	0.000
41	A	39	MET	0	-0.032	-0.022	24.021	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	40	VAL	0	0.026	0.018	19.820	0.008	0.008	0.000	0.000	0.000	0.000
43	A	41	SER	0	-0.017	-0.015	20.631	0.013	0.013	0.000	0.000	0.000	0.000
44	A	42	MET	0	0.006	0.026	22.505	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	43	VAL	0	0.003	0.003	16.840	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	44	THR	0	-0.011	-0.007	16.833	0.005	0.005	0.000	0.000	0.000	0.000
47	A	45	GLY	0	-0.012	0.003	18.582	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	46	ALA	0	-0.028	-0.006	18.133	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	47	GLY	0	-0.002	-0.002	16.113	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	48	LEU	0	-0.036	-0.005	12.360	0.046	0.046	0.000	0.000	0.000	0.000
51	A	49	THR	0	-0.034	-0.021	9.909	0.009	0.009	0.000	0.000	0.000	0.000
52	A	50	ALA	0	0.035	0.004	13.268	0.019	0.019	0.000	0.000	0.000	0.000
53	A	51	VAL	0	-0.030	-0.013	13.945	0.044	0.044	0.000	0.000	0.000	0.000
54	A	52	PRO	0	-0.034	-0.015	16.862	-0.024	-0.024	0.000	0.000	0.000	0.000
55	A	53	VAL	0	0.001	-0.001	19.277	0.017	0.017	0.000	0.000	0.000	0.000
56	A	54	GLY	0	0.021	0.008	22.033	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	55	ASP	-1	-0.869	-0.930	25.736	0.123	0.123	0.000	0.000	0.000	0.000
58	A	56	GLU	-1	-0.969	-0.989	27.973	0.122	0.122	0.000	0.000	0.000	0.000
59	A	57	LEU	0	-0.004	-0.006	27.808	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	58	ASP	-1	-0.786	-0.870	29.361	0.084	0.084	0.000	0.000	0.000	0.000
61	A	59	LEU	0	0.016	-0.005	28.482	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	60	ILE	0	-0.080	-0.032	31.702	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	61	SER	0	-0.079	-0.061	34.362	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	62	LEU	0	-0.051	-0.009	33.245	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	99	ASP	-1	-0.857	-0.947	35.977	0.069	0.069	0.000	0.000	0.000	0.000
66	A	100	ALA	0	0.048	0.022	34.585	0.005	0.005	0.000	0.000	0.000	0.000
67	A	101	VAL	0	0.006	-0.001	34.083	0.002	0.002	0.000	0.000	0.000	0.000
68	A	102	GLU	-1	-0.782	-0.875	31.447	0.078	0.078	0.000	0.000	0.000	0.000
69	A	103	GLN	0	-0.036	-0.014	29.932	0.007	0.007	0.000	0.000	0.000	0.000
70	A	104	LEU	0	-0.013	0.003	29.229	0.007	0.007	0.000	0.000	0.000	0.000
71	A	105	HIS	0	-0.050	-0.027	27.922	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	106	LEU	0	-0.008	-0.008	22.926	0.007	0.007	0.000	0.000	0.000	0.000
73	A	107	VAL	0	0.011	0.011	25.476	0.012	0.012	0.000	0.000	0.000	0.000
74	A	108	ASP	-1	-0.765	-0.884	27.572	0.110	0.110	0.000	0.000	0.000	0.000
75	A	109	ASP	-1	-0.808	-0.924	28.320	0.102	0.102	0.000	0.000	0.000	0.000
76	A	110	ARG	1	0.772	0.890	28.350	-0.106	-0.106	0.000	0.000	0.000	0.000
77	A	111	SER	0	-0.019	-0.024	24.923	0.017	0.017	0.000	0.000	0.000	0.000
78	A	112	LEU	0	-0.012	-0.001	23.560	0.018	0.018	0.000	0.000	0.000	0.000
79	A	113	ASP	-1	-0.820	-0.897	23.268	0.137	0.137	0.000	0.000	0.000	0.000
80	A	114	ASP	-1	-0.857	-0.912	22.795	0.227	0.227	0.000	0.000	0.000	0.000
81	A	115	LEU	0	-0.008	-0.001	17.826	0.032	0.032	0.000	0.000	0.000	0.000
82	A	116	MET	0	-0.023	-0.001	18.446	0.044	0.044	0.000	0.000	0.000	0.000
83	A	117	GLY	0	0.022	0.019	18.802	0.024	0.024	0.000	0.000	0.000	0.000
84	A	118	PHE	0	-0.006	-0.014	12.056	0.030	0.030	0.000	0.000	0.000	0.000
85	A	119	ALA	0	0.014	0.005	14.336	0.059	0.059	0.000	0.000	0.000	0.000
86	A	120	GLU	-1	-0.804	-0.901	14.094	0.278	0.278	0.000	0.000	0.000	0.000
87	A	121	LYS	1	0.662	0.813	14.674	-0.284	-0.284	0.000	0.000	0.000	0.000
88	A	122	TRP	0	-0.071	-0.047	6.793	-0.111	-0.111	0.000	0.000	0.000	0.000
89	A	123	GLN	0	-0.016	-0.005	9.448	0.205	0.205	0.000	0.000	0.000	0.000
90	A	124	PRO	0	-0.009	0.005	9.267	0.157	0.157	0.000	0.000	0.000	0.000
91	A	125	ASP	-1	-0.768	-0.874	7.645	0.693	0.693	0.000	0.000	0.000	0.000
92	A	126	LEU	0	-0.027	-0.011	10.154	-0.147	-0.147	0.000	0.000	0.000	0.000
93	A	127	VAL	0	-0.004	0.003	11.600	0.098	0.098	0.000	0.000	0.000	0.000
94	A	128	VAL	0	-0.016	-0.004	13.038	-0.055	-0.055	0.000	0.000	0.000	0.000
95	A	129	TRP	0	-0.008	-0.010	15.625	0.022	0.022	0.000	0.000	0.000	0.000
96	A	130	ASP	-1	-0.749	-0.878	19.125	0.062	0.062	0.000	0.000	0.000	0.000
97	A	131	ALA	0	-0.004	-0.012	22.197	0.001	0.001	0.000	0.000	0.000	0.000
98	A	132	MET	0	-0.067	-0.022	25.276	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	133	VAL	0	-0.024	-0.004	22.062	0.003	0.003	0.000	0.000	0.000	0.000
100	A	134	CYS	0	-0.013	-0.014	24.691	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	135	SER	0	-0.002	0.004	22.087	0.001	0.001	0.000	0.000	0.000	0.000
102	A	136	GLY	0	0.070	0.026	18.945	0.010	0.010	0.000	0.000	0.000	0.000
103	A	137	PRO	0	0.011	0.018	19.339	0.013	0.013	0.000	0.000	0.000	0.000
104	A	138	VAL	0	-0.006	-0.005	21.307	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	139	VAL	0	0.044	0.008	17.711	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	140	ALA	0	-0.019	-0.010	17.303	0.014	0.014	0.000	0.000	0.000	0.000
107	A	141	ARG	1	0.778	0.883	18.244	-0.047	-0.047	0.000	0.000	0.000	0.000
108	A	142	ALA	0	-0.025	-0.018	21.385	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	143	LEU	0	-0.052	-0.017	15.765	0.003	0.003	0.000	0.000	0.000	0.000
110	A	144	GLY	0	-0.044	-0.011	17.055	0.010	0.010	0.000	0.000	0.000	0.000
111	A	145	ALA	0	-0.028	0.006	14.105	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	146	ARG	1	0.873	0.917	14.148	0.021	0.021	0.000	0.000	0.000	0.000
113	A	147	HIS	0	-0.028	-0.032	15.120	0.050	0.050	0.000	0.000	0.000	0.000
114	A	148	VAL	0	-0.041	-0.013	16.415	-0.028	-0.028	0.000	0.000	0.000	0.000
115	A	149	ARG	1	0.822	0.902	18.197	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	150	MET	0	-0.048	-0.026	17.318	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	151	LEU	0	-0.048	-0.007	21.445	0.010	0.010	0.000	0.000	0.000	0.000
118	A	152	VAL	0	0.015	0.000	23.926	0.000	0.000	0.000	0.000	0.000	0.000
119	A	153	ALA	0	-0.004	-0.007	26.166	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	154	LEU	0	0.030	0.009	29.106	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	155	ASP	-1	-0.710	-0.793	28.970	0.020	0.020	0.000	0.000	0.000	0.000
122	A	156	VAL	0	-0.011	-0.023	30.840	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	157	SER	0	0.008	0.006	30.046	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	158	GLY	0	0.067	0.035	30.677	0.000	0.000	0.000	0.000	0.000	0.000
125	A	159	TRP	0	-0.022	-0.012	31.390	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	160	LEU	0	-0.020	-0.016	34.832	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	161	ARG	1	0.750	0.841	31.889	-0.023	-0.023	0.000	0.000	0.000	0.000
128	A	162	SER	0	0.051	0.019	34.637	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	163	GLY	0	0.018	0.015	35.915	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	164	PHE	0	-0.071	-0.041	36.725	0.000	0.000	0.000	0.000	0.000	0.000
131	A	165	LEU	0	0.013	0.006	33.326	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	166	GLU	-1	-0.950	-0.962	38.048	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	167	TYR	0	-0.024	-0.014	40.916	0.000	0.000	0.000	0.000	0.000	0.000
134	A	168	GLN	0	-0.054	-0.032	37.815	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	169	GLU	-1	-0.806	-0.885	40.509	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	170	SER	0	-0.103	-0.056	42.399	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	171	LYS	1	0.873	0.946	45.243	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	172	PRO	0	0.007	0.002	46.229	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	173	PRO	0	0.051	0.015	44.768	0.001	0.001	0.000	0.000	0.000	0.000
140	A	174	GLU	-1	-0.860	-0.942	44.741	0.007	0.007	0.000	0.000	0.000	0.000
141	A	175	GLN	0	-0.085	-0.044	46.757	0.002	0.002	0.000	0.000	0.000	0.000
142	A	176	ARG	1	0.746	0.874	41.304	0.000	0.000	0.000	0.000	0.000	0.000
143	A	177	VAL	0	-0.017	-0.002	40.956	0.001	0.001	0.000	0.000	0.000	0.000
144	A	178	ASP	-1	-0.720	-0.852	35.484	0.026	0.026	0.000	0.000	0.000	0.000
145	A	179	PRO	0	-0.019	-0.001	37.557	0.003	0.003	0.000	0.000	0.000	0.000
146	A	180	LEU	0	0.020	0.029	31.715	0.003	0.003	0.000	0.000	0.000	0.000
147	A	181	GLY	0	0.056	0.010	32.714	0.005	0.005	0.000	0.000	0.000	0.000
148	A	182	THR	0	-0.098	-0.070	33.322	0.003	0.003	0.000	0.000	0.000	0.000
149	A	183	TRP	0	-0.068	-0.033	31.010	0.002	0.002	0.000	0.000	0.000	0.000
150	A	184	LEU	0	0.046	0.009	28.212	0.005	0.005	0.000	0.000	0.000	0.000
151	A	185	GLY	0	0.000	0.005	29.726	0.005	0.005	0.000	0.000	0.000	0.000
152	A	186	ALA	0	-0.042	-0.016	31.493	0.003	0.003	0.000	0.000	0.000	0.000
153	A	187	LYS	1	0.777	0.863	28.482	-0.084	-0.084	0.000	0.000	0.000	0.000
154	A	188	LEU	0	-0.006	0.014	24.804	0.009	0.009	0.000	0.000	0.000	0.000
155	A	189	ALA	0	-0.015	-0.005	27.822	0.004	0.004	0.000	0.000	0.000	0.000
156	A	190	LYS	1	0.716	0.849	27.977	-0.106	-0.106	0.000	0.000	0.000	0.000
157	A	191	PHE	0	0.005	-0.006	24.370	0.007	0.007	0.000	0.000	0.000	0.000
158	A	192	GLY	0	-0.035	-0.006	25.717	0.002	0.002	0.000	0.000	0.000	0.000
159	A	193	ALA	0	-0.009	0.010	24.877	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	194	THR	0	-0.019	-0.031	26.932	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	195	PHE	0	0.055	0.018	27.370	0.003	0.003	0.000	0.000	0.000	0.000
162	A	196	ASP	-1	-0.800	-0.897	26.613	0.011	0.011	0.000	0.000	0.000	0.000
163	A	197	GLU	-1	-0.730	-0.838	28.487	0.025	0.025	0.000	0.000	0.000	0.000
164	A	198	GLU	-1	-0.788	-0.876	23.002	0.028	0.028	0.000	0.000	0.000	0.000
165	A	199	ILE	0	-0.070	-0.039	23.995	0.007	0.007	0.000	0.000	0.000	0.000
166	A	200	VAL	0	-0.030	-0.007	25.724	0.007	0.007	0.000	0.000	0.000	0.000
167	A	201	THR	0	-0.046	-0.034	26.334	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	202	GLY	0	0.007	0.017	22.168	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	203	GLN	0	-0.042	-0.035	18.519	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	204	ALA	0	0.006	0.012	19.719	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	205	THR	0	-0.003	-0.001	21.377	0.020	0.020	0.000	0.000	0.000	0.000
172	A	206	ILE	0	0.005	0.008	16.593	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	207	ASP	-1	-0.766	-0.888	21.123	0.007	0.007	0.000	0.000	0.000	0.000
174	A	208	PRO	0	-0.034	-0.004	22.944	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	209	ILE	0	0.001	0.005	24.476	0.000	0.000	0.000	0.000	0.000	0.000
176	A	210	PRO	0	0.038	0.012	28.336	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	211	SER	0	0.025	0.006	28.589	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	212	TRP	0	-0.018	-0.010	30.828	0.001	0.001	0.000	0.000	0.000	0.000
179	A	213	MET	0	-0.041	-0.018	33.007	0.002	0.002	0.000	0.000	0.000	0.000
180	A	214	ARG	1	0.789	0.885	26.987	0.030	0.030	0.000	0.000	0.000	0.000
181	A	215	LEU	0	-0.041	-0.015	32.926	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	216	PRO	0	-0.020	-0.013	33.814	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	217	VAL	0	0.009	-0.009	31.706	0.003	0.003	0.000	0.000	0.000	0.000
184	A	218	ASP	-1	-0.953	-0.961	32.209	-0.030	-0.030	0.000	0.000	0.000	0.000
185	A	219	LEU	0	0.025	0.005	26.935	0.004	0.004	0.000	0.000	0.000	0.000
186	A	220	ASP	-1	-0.830	-0.896	22.323	-0.080	-0.080	0.000	0.000	0.000	0.000
187	A	221	TYR	0	-0.051	-0.060	23.799	0.002	0.002	0.000	0.000	0.000	0.000
188	A	222	ILE	0	-0.036	-0.021	18.817	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	223	SER	0	-0.003	-0.014	22.315	0.009	0.009	0.000	0.000	0.000	0.000
190	A	224	MET	0	-0.050	-0.005	18.789	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	225	ARG	1	0.835	0.933	22.317	0.069	0.069	0.000	0.000	0.000	0.000
192	A	226	PHE	0	0.033	0.006	22.160	0.004	0.004	0.000	0.000	0.000	0.000
193	A	227	VAL	0	0.002	-0.014	20.649	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	228	PRO	0	-0.021	-0.006	22.471	0.010	0.010	0.000	0.000	0.000	0.000
195	A	229	TYR	0	0.046	0.034	21.412	0.004	0.004	0.000	0.000	0.000	0.000
196	A	230	ASN	0	-0.053	-0.051	23.543	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	231	GLY	0	0.049	0.038	24.626	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	232	PRO	0	-0.030	-0.029	24.469	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	233	ALA	0	0.019	0.025	25.710	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	234	VAL	0	-0.003	-0.012	27.247	0.003	0.003	0.000	0.000	0.000	0.000
201	A	235	LEU	0	0.047	0.031	30.028	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	236	PRO	0	0.016	0.017	32.476	0.000	0.000	0.000	0.000	0.000	0.000
203	A	237	GLU	-1	-0.780	-0.899	36.022	0.037	0.037	0.000	0.000	0.000	0.000
204	A	238	TRP	0	-0.008	-0.014	38.366	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	239	LEU	0	-0.064	-0.025	34.719	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	240	ARG	1	0.766	0.871	34.742	-0.038	-0.038	0.000	0.000	0.000	0.000
207	A	241	GLU	-1	-0.925	-0.948	37.504	0.015	0.015	0.000	0.000	0.000	0.000
208	A	242	ARG	1	0.862	0.930	38.030	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	243	PRO	0	-0.012	0.004	41.585	0.000	0.000	0.000	0.000	0.000	0.000
210	A	244	THR	0	-0.036	-0.030	44.557	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	245	LYS	1	0.804	0.890	47.280	-0.012	-0.012	0.000	0.000	0.000	0.000
212	A	246	PRO	0	0.044	0.024	45.902	0.001	0.001	0.000	0.000	0.000	0.000
213	A	247	ARG	1	0.906	0.960	39.755	-0.019	-0.019	0.000	0.000	0.000	0.000
214	A	248	VAL	0	0.016	0.002	42.959	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	249	CYS	0	-0.003	0.013	36.806	0.003	0.003	0.000	0.000	0.000	0.000
216	A	250	ILE	0	0.006	0.004	40.534	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	251	THR	0	-0.003	-0.016	36.007	0.003	0.003	0.000	0.000	0.000	0.000
218	A	252	ARG	1	0.877	0.903	36.739	-0.036	-0.036	0.000	0.000	0.000	0.000
219	A	253	GLY	0	0.026	0.023	32.675	0.002	0.002	0.000	0.000	0.000	0.000
220	A	254	LEU	0	0.014	0.001	28.399	0.000	0.000	0.000	0.000	0.000	0.000
221	A	255	THR	0	0.005	-0.011	29.445	0.005	0.005	0.000	0.000	0.000	0.000
222	A	256	LYS	1	0.818	0.900	31.835	-0.034	-0.034	0.000	0.000	0.000	0.000
223	A	257	ARG	1	0.823	0.906	34.965	-0.054	-0.054	0.000	0.000	0.000	0.000
224	A	258	ARG	1	0.870	0.941	29.501	-0.082	-0.082	0.000	0.000	0.000	0.000
225	A	259	LEU	0	0.004	0.001	36.343	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	260	SER	0	-0.001	0.023	39.338	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	272	GLN	0	-0.007	-0.032	50.893	0.000	0.000	0.000	0.000	0.000	0.000
228	A	273	GLU	-1	-0.827	-0.899	48.350	0.025	0.025	0.000	0.000	0.000	0.000
229	A	274	GLN	0	0.010	0.021	47.149	0.000	0.000	0.000	0.000	0.000	0.000
230	A	275	ALA	0	0.050	-0.005	48.427	0.000	0.000	0.000	0.000	0.000	0.000
231	A	276	MET	0	-0.047	-0.007	47.114	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	277	VAL	0	0.046	0.012	43.606	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	278	GLU	-1	-0.792	-0.860	46.636	0.023	0.023	0.000	0.000	0.000	0.000
234	A	279	ARG	1	0.840	0.912	49.994	-0.021	-0.021	0.000	0.000	0.000	0.000
235	A	280	LEU	0	-0.014	-0.005	44.315	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	281	LEU	0	-0.013	-0.003	46.023	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	282	ARG	1	0.787	0.873	48.457	-0.022	-0.022	0.000	0.000	0.000	0.000
238	A	283	GLY	0	0.036	0.010	51.820	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	284	ALA	0	-0.009	-0.017	47.800	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	285	ALA	0	-0.007	0.007	49.819	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	286	ARG	1	0.763	0.870	51.551	-0.015	-0.015	0.000	0.000	0.000	0.000
242	A	287	LEU	0	0.035	0.002	50.791	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	288	ASP	-1	-0.833	-0.886	52.769	0.011	0.011	0.000	0.000	0.000	0.000
244	A	289	VAL	0	-0.011	-0.011	47.816	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	290	GLU	-1	-0.816	-0.897	44.630	0.021	0.021	0.000	0.000	0.000	0.000
246	A	291	VAL	0	0.022	0.012	45.299	0.000	0.000	0.000	0.000	0.000	0.000
247	A	292	ILE	0	-0.035	-0.020	39.700	0.001	0.001	0.000	0.000	0.000	0.000
248	A	293	ALA	0	0.035	0.012	41.306	0.000	0.000	0.000	0.000	0.000	0.000
249	A	294	THR	0	-0.026	-0.009	36.576	0.000	0.000	0.000	0.000	0.000	0.000
250	A	295	LEU	0	-0.024	-0.006	39.820	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	296	SER	0	-0.007	-0.022	40.796	0.003	0.003	0.000	0.000	0.000	0.000
252	A	297	ASP	-1	-0.957	-0.966	41.913	0.045	0.045	0.000	0.000	0.000	0.000
253	A	298	ASP	-1	-0.909	-0.940	44.369	0.037	0.037	0.000	0.000	0.000	0.000
254	A	299	GLU	-1	-0.921	-0.945	46.840	0.030	0.030	0.000	0.000	0.000	0.000
255	A	300	VAL	0	0.021	-0.001	49.784	0.000	0.000	0.000	0.000	0.000	0.000
256	A	301	ARG	1	0.808	0.894	51.880	-0.026	-0.026	0.000	0.000	0.000	0.000
257	A	302	GLU	-1	-0.858	-0.939	54.783	0.021	0.021	0.000	0.000	0.000	0.000
258	A	303	MET	0	-0.083	-0.050	57.687	0.000	0.000	0.000	0.000	0.000	0.000
259	A	304	GLY	0	-0.008	0.008	57.474	0.000	0.000	0.000	0.000	0.000	0.000
260	A	305	GLU	-1	-0.935	-0.960	54.954	0.021	0.021	0.000	0.000	0.000	0.000
261	A	306	LEU	0	0.007	0.004	49.146	0.000	0.000	0.000	0.000	0.000	0.000
262	A	307	PRO	0	0.011	0.004	52.211	0.000	0.000	0.000	0.000	0.000	0.000
263	A	308	SER	0	0.048	0.021	52.036	0.001	0.001	0.000	0.000	0.000	0.000
264	A	309	ASN	0	-0.065	-0.027	50.964	0.001	0.001	0.000	0.000	0.000	0.000
265	A	310	VAL	0	0.022	0.014	47.060	0.000	0.000	0.000	0.000	0.000	0.000
266	A	311	ARG	1	0.755	0.864	43.804	-0.021	-0.021	0.000	0.000	0.000	0.000
267	A	312	VAL	0	0.021	0.007	43.204	0.000	0.000	0.000	0.000	0.000	0.000
268	A	313	HIS	0	-0.007	0.003	38.669	0.002	0.002	0.000	0.000	0.000	0.000
269	A	314	GLU	-1	-0.700	-0.818	37.179	0.056	0.056	0.000	0.000	0.000	0.000
270	A	315	TYR	0	-0.108	-0.080	32.991	0.004	0.004	0.000	0.000	0.000	0.000
271	A	316	VAL	0	0.006	-0.006	33.871	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	317	PRO	0	-0.034	0.004	30.572	0.003	0.003	0.000	0.000	0.000	0.000
273	A	318	LEU	0	0.024	0.005	30.926	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	319	ASN	0	0.026	-0.002	28.377	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	320	GLU	-1	-0.801	-0.901	28.299	0.035	0.035	0.000	0.000	0.000	0.000
276	A	321	LEU	0	-0.029	-0.022	32.155	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	322	LEU	0	0.019	0.011	32.972	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	323	GLU	-1	-0.850	-0.907	30.486	0.008	0.008	0.000	0.000	0.000	0.000
279	A	324	SER	0	-0.102	-0.057	35.008	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	325	CYS	0	-0.105	-0.049	38.019	0.000	0.000	0.000	0.000	0.000	0.000
281	A	326	SER	0	-0.049	-0.031	39.976	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	327	VAL	0	0.017	0.016	41.750	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	328	ILE	0	-0.034	-0.008	36.051	0.002	0.002	0.000	0.000	0.000	0.000
284	A	329	ILE	0	0.018	0.012	40.180	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	330	HIS	0	0.022	0.001	36.346	0.005	0.005	0.000	0.000	0.000	0.000
286	A	331	HIS	0	0.068	0.035	38.958	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	332	GLY	0	0.074	0.038	37.611	0.001	0.001	0.000	0.000	0.000	0.000
288	A	333	SER	0	0.024	0.009	32.798	0.000	0.000	0.000	0.000	0.000	0.000
289	A	334	THR	0	0.014	0.002	28.913	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	335	THR	0	0.041	0.021	26.456	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	336	THR	0	-0.008	0.025	29.147	0.000	0.000	0.000	0.000	0.000	0.000
292	A	337	GLN	0	0.009	0.018	32.499	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	338	GLU	-1	-0.812	-0.896	28.389	0.002	0.002	0.000	0.000	0.000	0.000
294	A	339	THR	0	-0.024	-0.027	28.884	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	340	ALA	0	0.013	0.017	30.044	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	341	THR	0	-0.019	-0.027	31.898	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	342	VAL	0	-0.001	0.001	26.942	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	343	ASN	0	-0.055	-0.029	30.131	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	344	GLY	0	-0.011	0.004	32.936	0.000	0.000	0.000	0.000	0.000	0.000
300	A	345	VAL	0	-0.043	-0.009	35.871	0.000	0.000	0.000	0.000	0.000	0.000
301	A	346	PRO	0	0.009	0.003	37.987	0.001	0.001	0.000	0.000	0.000	0.000
302	A	347	GLN	0	0.014	-0.003	35.298	0.005	0.005	0.000	0.000	0.000	0.000
303	A	348	LEU	0	0.019	0.011	40.844	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	349	ILE	0	-0.032	-0.014	38.272	0.002	0.002	0.000	0.000	0.000	0.000
305	A	350	LEU	0	0.024	0.013	41.910	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	351	PRO	0	-0.025	-0.039	40.689	0.002	0.002	0.000	0.000	0.000	0.000
307	A	352	GLY	0	-0.020	0.009	40.255	0.000	0.000	0.000	0.000	0.000	0.000
308	A	353	THR	0	-0.066	-0.050	39.338	0.002	0.002	0.000	0.000	0.000	0.000
309	A	354	PHE	0	0.004	0.009	35.568	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	355	TRP	0	0.019	-0.003	28.989	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	356	ASP	-1	-0.737	-0.860	33.458	0.020	0.020	0.000	0.000	0.000	0.000
312	A	357	GLU	-1	-0.790	-0.875	36.056	0.030	0.030	0.000	0.000	0.000	0.000
313	A	358	SER	0	0.055	0.015	37.730	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	359	ARG	1	0.923	0.982	37.811	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	360	ARG	1	0.773	0.847	32.885	-0.022	-0.022	0.000	0.000	0.000	0.000
316	A	361	ALA	0	0.014	0.011	37.169	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	362	GLU	-1	-0.880	-0.951	40.012	0.007	0.007	0.000	0.000	0.000	0.000
318	A	363	LEU	0	-0.009	0.010	36.788	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	364	LEU	0	-0.014	-0.003	36.741	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	365	ALA	0	-0.018	-0.005	39.714	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	366	ASP	-1	-0.907	-0.957	42.350	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	367	ARG	1	0.732	0.835	36.498	0.016	0.016	0.000	0.000	0.000	0.000
323	A	368	GLY	0	0.006	0.008	42.110	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	369	ALA	0	-0.003	-0.005	39.438	0.000	0.000	0.000	0.000	0.000	0.000
325	A	370	GLY	0	-0.003	-0.016	40.942	0.002	0.002	0.000	0.000	0.000	0.000
326	A	371	LEU	0	-0.067	-0.012	42.656	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	372	VAL	0	0.018	0.015	43.416	0.002	0.002	0.000	0.000	0.000	0.000
328	A	373	LEU	0	-0.026	-0.013	45.674	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	374	ASP	-1	-0.735	-0.855	46.534	0.017	0.017	0.000	0.000	0.000	0.000
330	A	375	PRO	0	-0.009	-0.017	44.871	0.000	0.000	0.000	0.000	0.000	0.000
331	A	376	ALA	0	-0.039	-0.016	47.770	0.001	0.001	0.000	0.000	0.000	0.000
332	A	377	THR	0	-0.109	-0.083	50.915	0.000	0.000	0.000	0.000	0.000	0.000
333	A	378	PHE	0	-0.043	0.008	48.501	0.000	0.000	0.000	0.000	0.000	0.000
334	A	379	THR	0	-0.013	-0.019	52.635	0.001	0.001	0.000	0.000	0.000	0.000
335	A	380	GLU	-1	-0.780	-0.884	53.338	0.016	0.016	0.000	0.000	0.000	0.000
336	A	381	ASP	-1	-0.858	-0.896	53.998	0.009	0.009	0.000	0.000	0.000	0.000
337	A	382	ASP	-1	-0.767	-0.879	52.569	0.011	0.011	0.000	0.000	0.000	0.000
338	A	383	VAL	0	-0.049	-0.015	48.403	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	384	ARG	1	0.828	0.887	50.397	-0.010	-0.010	0.000	0.000	0.000	0.000
340	A	385	GLY	0	-0.043	-0.022	52.850	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	386	GLN	0	0.030	-0.005	48.484	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	387	LEU	0	0.003	0.005	46.414	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	388	ALA	0	0.012	0.009	48.900	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	389	ARG	0	0.047	0.068	50.485	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	390	LEU	0	-0.060	-0.035	44.018	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	391	LEU	0	-0.059	-0.023	46.212	0.000	0.000	0.000	0.000	0.000	0.000
347	A	392	ASP	-1	-0.914	-0.961	48.361	0.003	0.003	0.000	0.000	0.000	0.000
348	A	393	GLH	0	-0.103	-0.083	49.669	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	394	PRO	0	-0.004	-0.016	47.387	0.000	0.000	0.000	0.000	0.000	0.000
350	A	395	SER	0	-0.003	0.004	45.974	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	396	PHE	0	0.048	0.036	44.054	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	397	ALA	0	0.044	0.019	41.848	0.000	0.000	0.000	0.000	0.000	0.000
353	A	398	ALA	0	-0.043	-0.019	41.018	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	399	ASN	0	-0.039	-0.027	40.903	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	400	ALA	0	0.032	0.020	38.166	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	401	ALA	0	0.019	-0.004	36.579	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	402	LEU	0	-0.084	-0.039	36.374	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	403	ILE	0	0.035	0.014	33.611	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	404	ARG	1	0.797	0.886	31.228	0.012	0.012	0.000	0.000	0.000	0.000
360	A	405	ARG	1	0.953	0.980	31.365	0.021	0.021	0.000	0.000	0.000	0.000
361	A	406	GLU	-1	-0.779	-0.861	31.316	-0.028	-0.028	0.000	0.000	0.000	0.000
362	A	407	ILE	0	0.001	0.007	27.152	-0.005	-0.005	0.000	0.000	0.000	0.000
363	A	408	GLU	-1	-0.894	-0.933	27.081	-0.033	-0.033	0.000	0.000	0.000	0.000
364	A	409	GLU	-1	-0.973	-0.979	27.159	-0.060	-0.060	0.000	0.000	0.000	0.000
365	A	410	SER	0	-0.073	-0.037	25.978	-0.008	-0.008	0.000	0.000	0.000	0.000
366	A	411	PRO	0	0.021	0.004	21.224	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	412	SER	0	0.002	-0.020	19.245	0.013	0.013	0.000	0.000	0.000	0.000
368	A	413	PRO	0	0.038	-0.012	16.519	-0.019	-0.019	0.000	0.000	0.000	0.000
369	A	414	HIS	0	-0.036	-0.030	13.775	-0.048	-0.048	0.000	0.000	0.000	0.000
370	A	415	ASP	-1	-0.805	-0.864	14.645	-0.204	-0.204	0.000	0.000	0.000	0.000
371	A	416	ILE	0	-0.027	-0.015	15.597	-0.012	-0.012	0.000	0.000	0.000	0.000
372	A	417	VAL	0	0.000	0.013	9.878	0.004	0.004	0.000	0.000	0.000	0.000
373	A	418	PRO	0	0.042	0.027	12.250	-0.035	-0.035	0.000	0.000	0.000	0.000
374	A	419	ARG	1	0.842	0.904	13.857	0.124	0.124	0.000	0.000	0.000	0.000
375	A	420	LEU	0	0.001	0.008	12.025	0.025	0.025	0.000	0.000	0.000	0.000
376	A	421	GLU	-1	-0.838	-0.922	8.757	-0.938	-0.938	0.000	0.000	0.000	0.000
377	A	422	LYS	1	0.742	0.854	11.479	0.288	0.288	0.000	0.000	0.000	0.000
378	A	423	LEU	0	0.045	0.032	14.981	0.012	0.012	0.000	0.000	0.000	0.000
379	A	424	VAL	0	-0.016	-0.018	9.762	0.036	0.036	0.000	0.000	0.000	0.000
380	A	425	ALA	0	-0.047	-0.014	12.994	0.010	0.010	0.000	0.000	0.000	0.000
381	A	426	GLU	-1	-0.910	-0.927	14.171	-0.147	-0.147	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:SER)